 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 28 2020 14:28:20) gamma-only       
  
 executed on             LinuxIFC date 2021.01.04  16:52:44
 running on   12 total cores
 distrk:  each k-point on   12 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   2 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Al 04Jan2001                  
  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
  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  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [  7.94, 15.87] = [ 17.64, 70.56] Ry 
 Optimized for a Real-space Cutoff    1.58 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7     7.937   176.870    0.19E-03    0.23E-03    0.12E-06
   0      7     7.937   105.762    0.19E-03    0.23E-03    0.12E-06
   1      7     7.937    55.370    0.34E-03    0.42E-03    0.15E-06
   1      7     7.937    20.208    0.31E-03    0.40E-03    0.14E-06
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: XYZ.scell: Al256                        
  positions in direct lattice
  No initial velocities read in
 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  0.000  0.000  0.000-   2 2.86   3 2.86   4 2.86  14 2.86  15 2.86  50 2.86  52 2.86  62 2.86
                           195 2.86 196 2.86 207 2.86 244 2.86
   2  0.000  0.125  0.125-   1 2.86   3 2.86   4 2.86   5 2.86   8 2.86  17 2.86  19 2.86  21 2.86
                           195 2.86 196 2.86 200 2.86 211 2.86
   3  0.125  0.000  0.125-   1 2.86   2 2.86   4 2.86   5 2.86   8 2.86  50 2.86  52 2.86  56 2.86
                            65 2.86  66 2.86  69 2.86 114 2.86
   4  0.125  0.125  0.000-   1 2.86   2 2.86   3 2.86  14 2.86  15 2.86  17 2.86  19 2.86  31 2.86
                            65 2.86  66 2.86  78 2.86  81 2.86
   5  0.000  0.000  0.250-   2 2.86   3 2.86   6 2.86   7 2.86   8 2.86  50 2.86  54 2.86  56 2.86
                           195 2.86 199 2.86 200 2.86 248 2.86
   6  0.000  0.125  0.375-   5 2.86   7 2.86   8 2.86   9 2.86  12 2.86  21 2.86  23 2.86  25 2.86
                           199 2.86 200 2.86 204 2.86 215 2.86
   7  0.125  0.000  0.375-   5 2.86   6 2.86   8 2.86   9 2.86  12 2.86  54 2.86  56 2.86  60 2.86
                            69 2.86  70 2.86  73 2.86 118 2.86
   8  0.125  0.125  0.250-   2 2.86   3 2.86   5 2.86   6 2.86   7 2.86  19 2.86  21 2.86  23 2.86
                            66 2.86  69 2.86  70 2.86  85 2.86
   9  0.000  0.000  0.500-   6 2.86   7 2.86  10 2.86  11 2.86  12 2.86  54 2.86  58 2.86  60 2.86
                           199 2.86 203 2.86 204 2.86 252 2.86
  10  0.000  0.125  0.625-   9 2.86  11 2.86  12 2.86  13 2.86  16 2.86  25 2.86  27 2.86  29 2.86
                           203 2.86 204 2.86 208 2.86 219 2.86
  11  0.125  0.000  0.625-   9 2.86  10 2.86  12 2.86  13 2.86  16 2.86  58 2.86  60 2.86  64 2.86
                            73 2.86  74 2.86  77 2.86 122 2.86
  12  0.125  0.125  0.500-   6 2.86   7 2.86   9 2.86  10 2.86  11 2.86  23 2.86  25 2.86  27 2.86
                            70 2.86  73 2.86  74 2.86  89 2.86
  13  0.000  0.000  0.750-  10 2.86  11 2.86  14 2.86  15 2.86  16 2.86  58 2.86  62 2.86  64 2.86
                           203 2.86 207 2.86 208 2.86 256 2.86
  14  0.000  0.125  0.875-   1 2.86   4 2.86  13 2.86  15 2.86  16 2.86  17 2.86  29 2.86  31 2.86
                           196 2.86 207 2.86 208 2.86 223 2.86
  15  0.125  0.000  0.875-   1 2.86   4 2.86  13 2.86  14 2.86  16 2.86  52 2.86  62 2.86  64 2.86
                            65 2.86  77 2.86  78 2.86 126 2.86
  16  0.125  0.125  0.750-  10 2.86  11 2.86  13 2.86  14 2.86  15 2.86  27 2.86  29 2.86  31 2.86
                            74 2.86  77 2.86  78 2.86  93 2.86
  17  0.000  0.250  0.000-   2 2.86   4 2.86  14 2.86  18 2.86  19 2.86  20 2.86  30 2.86  31 2.86
                           196 2.86 211 2.86 212 2.86 223 2.86
  18  0.000  0.375  0.125-  17 2.86  19 2.86  20 2.86  21 2.86  24 2.86  33 2.86  35 2.86  37 2.86
                           211 2.86 212 2.86 216 2.86 227 2.86
  19  0.125  0.250  0.125-   2 2.86   4 2.86   8 2.86  17 2.86  18 2.86  20 2.86  21 2.86  24 2.86
                            66 2.86  81 2.86  82 2.86  85 2.86
  20  0.125  0.375  0.000-  17 2.86  18 2.86  19 2.86  30 2.86  31 2.86  33 2.86  35 2.86  47 2.86
                            81 2.86  82 2.86  94 2.86  97 2.86
  21  0.000  0.250  0.250-   2 2.86   6 2.86   8 2.86  18 2.86  19 2.86  22 2.86  23 2.86  24 2.86
                           200 2.86 211 2.86 215 2.86 216 2.86
  22  0.000  0.375  0.375-  21 2.86  23 2.86  24 2.86  25 2.86  28 2.86  37 2.86  39 2.86  41 2.86
                           215 2.86 216 2.86 220 2.86 231 2.86
  23  0.125  0.250  0.375-   6 2.86   8 2.86  12 2.86  21 2.86  22 2.86  24 2.86  25 2.86  28 2.86
                            70 2.86  85 2.86  86 2.86  89 2.86
  24  0.125  0.375  0.250-  18 2.86  19 2.86  21 2.86  22 2.86  23 2.86  35 2.86  37 2.86  39 2.86
                            82 2.86  85 2.86  86 2.86 101 2.86
  25  0.000  0.250  0.500-   6 2.86  10 2.86  12 2.86  22 2.86  23 2.86  26 2.86  27 2.86  28 2.86
                           204 2.86 215 2.86 219 2.86 220 2.86
  26  0.000  0.375  0.625-  25 2.86  27 2.86  28 2.86  29 2.86  32 2.86  41 2.86  43 2.86  45 2.86
                           219 2.86 220 2.86 224 2.86 235 2.86
  27  0.125  0.250  0.625-  10 2.86  12 2.86  16 2.86  25 2.86  26 2.86  28 2.86  29 2.86  32 2.86
                            74 2.86  89 2.86  90 2.86  93 2.86
  28  0.125  0.375  0.500-  22 2.86  23 2.86  25 2.86  26 2.86  27 2.86  39 2.86  41 2.86  43 2.86
                            86 2.86  89 2.86  90 2.86 105 2.86
  29  0.000  0.250  0.750-  10 2.86  14 2.86  16 2.86  26 2.86  27 2.86  30 2.86  31 2.86  32 2.86
                           208 2.86 219 2.86 223 2.86 224 2.86
  30  0.000  0.375  0.875-  17 2.86  20 2.86  29 2.86  31 2.86  32 2.86  33 2.86  45 2.86  47 2.86
                           212 2.86 223 2.86 224 2.86 239 2.86
  31  0.125  0.250  0.875-   4 2.86  14 2.86  16 2.86  17 2.86  20 2.86  29 2.86  30 2.86  32 2.86
                            78 2.86  81 2.86  93 2.86  94 2.86
  32  0.125  0.375  0.750-  26 2.86  27 2.86  29 2.86  30 2.86  31 2.86  43 2.86  45 2.86  47 2.86
                            90 2.86  93 2.86  94 2.86 109 2.86
  33  0.000  0.500  0.000-  18 2.86  20 2.86  30 2.86  34 2.86  35 2.86  36 2.86  46 2.86  47 2.86
                           212 2.86 227 2.86 228 2.86 239 2.86
  34  0.000  0.625  0.125-  33 2.86  35 2.86  36 2.86  37 2.86  40 2.86  49 2.86  51 2.86  53 2.86
                           227 2.86 228 2.86 232 2.86 243 2.86
  35  0.125  0.500  0.125-  18 2.86  20 2.86  24 2.86  33 2.86  34 2.86  36 2.86  37 2.86  40 2.86
                            82 2.86  97 2.86  98 2.86 101 2.86
  36  0.125  0.625  0.000-  33 2.86  34 2.86  35 2.86  46 2.86  47 2.86  49 2.86  51 2.86  63 2.86
                            97 2.86  98 2.86 110 2.86 113 2.86
  37  0.000  0.500  0.250-  18 2.86  22 2.86  24 2.86  34 2.86  35 2.86  38 2.86  39 2.86  40 2.86
                           216 2.86 227 2.86 231 2.86 232 2.86
  38  0.000  0.625  0.375-  37 2.86  39 2.86  40 2.86  41 2.86  44 2.86  53 2.86  55 2.86  57 2.86
                           231 2.86 232 2.86 236 2.86 247 2.86
  39  0.125  0.500  0.375-  22 2.86  24 2.86  28 2.86  37 2.86  38 2.86  40 2.86  41 2.86  44 2.86
                            86 2.86 101 2.86 102 2.86 105 2.86
  40  0.125  0.625  0.250-  34 2.86  35 2.86  37 2.86  38 2.86  39 2.86  51 2.86  53 2.86  55 2.86
                            98 2.86 101 2.86 102 2.86 117 2.86
  41  0.000  0.500  0.500-  22 2.86  26 2.86  28 2.86  38 2.86  39 2.86  42 2.86  43 2.86  44 2.86
                           220 2.86 231 2.86 235 2.86 236 2.86
  42  0.000  0.625  0.625-  41 2.86  43 2.86  44 2.86  45 2.86  48 2.86  57 2.86  59 2.86  61 2.86
                           235 2.86 236 2.86 240 2.86 251 2.86
  43  0.125  0.500  0.625-  26 2.86  28 2.86  32 2.86  41 2.86  42 2.86  44 2.86  45 2.86  48 2.86
                            90 2.86 105 2.86 106 2.86 109 2.86
  44  0.125  0.625  0.500-  38 2.86  39 2.86  41 2.86  42 2.86  43 2.86  55 2.86  57 2.86  59 2.86
                           102 2.86 105 2.86 106 2.86 121 2.86
  45  0.000  0.500  0.750-  26 2.86  30 2.86  32 2.86  42 2.86  43 2.86  46 2.86  47 2.86  48 2.86
                           224 2.86 235 2.86 239 2.86 240 2.86
  46  0.000  0.625  0.875-  33 2.86  36 2.86  45 2.86  47 2.86  48 2.86  49 2.86  61 2.86  63 2.86
                           228 2.86 239 2.86 240 2.86 255 2.86
  47  0.125  0.500  0.875-  20 2.86  30 2.86  32 2.86  33 2.86  36 2.86  45 2.86  46 2.86  48 2.86
                            94 2.86  97 2.86 109 2.86 110 2.86
  48  0.125  0.625  0.750-  42 2.86  43 2.86  45 2.86  46 2.86  47 2.86  59 2.86  61 2.86  63 2.86
                           106 2.86 109 2.86 110 2.86 125 2.86
  49  0.000  0.750  0.000-  34 2.86  36 2.86  46 2.86  50 2.86  51 2.86  52 2.86  62 2.86  63 2.86
                           228 2.86 243 2.86 244 2.86 255 2.86
  50  0.000  0.875  0.125-   1 2.86   3 2.86   5 2.86  49 2.86  51 2.86  52 2.86  53 2.86  56 2.86
                           195 2.86 243 2.86 244 2.86 248 2.86
  51  0.125  0.750  0.125-  34 2.86  36 2.86  40 2.86  49 2.86  50 2.86  52 2.86  53 2.86  56 2.86
                            98 2.86 113 2.86 114 2.86 117 2.86
  52  0.125  0.875  0.000-   1 2.86   3 2.86  15 2.86  49 2.86  50 2.86  51 2.86  62 2.86  63 2.86
                            65 2.86 113 2.86 114 2.86 126 2.86
  53  0.000  0.750  0.250-  34 2.86  38 2.86  40 2.86  50 2.86  51 2.86  54 2.86  55 2.86  56 2.86
                           232 2.86 243 2.86 247 2.86 248 2.86
  54  0.000  0.875  0.375-   5 2.86   7 2.86   9 2.86  53 2.86  55 2.86  56 2.86  57 2.86  60 2.86
                           199 2.86 247 2.86 248 2.86 252 2.86
  55  0.125  0.750  0.375-  38 2.86  40 2.86  44 2.86  53 2.86  54 2.86  56 2.86  57 2.86  60 2.86
                           102 2.86 117 2.86 118 2.86 121 2.86
  56  0.125  0.875  0.250-   3 2.86   5 2.86   7 2.86  50 2.86  51 2.86  53 2.86  54 2.86  55 2.86
                            69 2.86 114 2.86 117 2.86 118 2.86
  57  0.000  0.750  0.500-  38 2.86  42 2.86  44 2.86  54 2.86  55 2.86  58 2.86  59 2.86  60 2.86
                           236 2.86 247 2.86 251 2.86 252 2.86
  58  0.000  0.875  0.625-   9 2.86  11 2.86  13 2.86  57 2.86  59 2.86  60 2.86  61 2.86  64 2.86
                           203 2.86 251 2.86 252 2.86 256 2.86
  59  0.125  0.750  0.625-  42 2.86  44 2.86  48 2.86  57 2.86  58 2.86  60 2.86  61 2.86  64 2.86
                           106 2.86 121 2.86 122 2.86 125 2.86
  60  0.125  0.875  0.500-   7 2.86   9 2.86  11 2.86  54 2.86  55 2.86  57 2.86  58 2.86  59 2.86
                            73 2.86 118 2.86 121 2.86 122 2.86
  61  0.000  0.750  0.750-  42 2.86  46 2.86  48 2.86  58 2.86  59 2.86  62 2.86  63 2.86  64 2.86
                           240 2.86 251 2.86 255 2.86 256 2.86
  62  0.000  0.875  0.875-   1 2.86  13 2.86  15 2.86  49 2.86  52 2.86  61 2.86  63 2.86  64 2.86
                           207 2.86 244 2.86 255 2.86 256 2.86
  63  0.125  0.750  0.875-  36 2.86  46 2.86  48 2.86  49 2.86  52 2.86  61 2.86  62 2.86  64 2.86
                           110 2.86 113 2.86 125 2.86 126 2.86
  64  0.125  0.875  0.750-  11 2.86  13 2.86  15 2.86  58 2.86  59 2.86  61 2.86  62 2.86  63 2.86
                            77 2.86 122 2.86 125 2.86 126 2.86
  65  0.250  0.000  0.000-   3 2.86   4 2.86  15 2.86  52 2.86  66 2.86  67 2.86  68 2.86  78 2.86
                            79 2.86 114 2.86 116 2.86 126 2.86
  66  0.250  0.125  0.125-   3 2.86   4 2.86   8 2.86  19 2.86  65 2.86  67 2.86  68 2.86  69 2.86
                            72 2.86  81 2.86  83 2.86  85 2.86
  67  0.375  0.000  0.125-  65 2.86  66 2.86  68 2.86  69 2.86  72 2.86 114 2.86 116 2.86 120 2.86
                           129 2.86 130 2.86 133 2.86 178 2.86
  68  0.375  0.125  0.000-  65 2.86  66 2.86  67 2.86  78 2.86  79 2.86  81 2.86  83 2.86  95 2.86
                           129 2.86 130 2.86 142 2.86 145 2.86
  69  0.250  0.000  0.250-   3 2.86   7 2.86   8 2.86  56 2.86  66 2.86  67 2.86  70 2.86  71 2.86
                            72 2.86 114 2.86 118 2.86 120 2.86
  70  0.250  0.125  0.375-   7 2.86   8 2.86  12 2.86  23 2.86  69 2.86  71 2.86  72 2.86  73 2.86
                            76 2.86  85 2.86  87 2.86  89 2.86
  71  0.375  0.000  0.375-  69 2.86  70 2.86  72 2.86  73 2.86  76 2.86 118 2.86 120 2.86 124 2.86
                           133 2.86 134 2.86 137 2.86 182 2.86
  72  0.375  0.125  0.250-  66 2.86  67 2.86  69 2.86  70 2.86  71 2.86  83 2.86  85 2.86  87 2.86
                           130 2.86 133 2.86 134 2.86 149 2.86
  73  0.250  0.000  0.500-   7 2.86  11 2.86  12 2.86  60 2.86  70 2.86  71 2.86  74 2.86  75 2.86
                            76 2.86 118 2.86 122 2.86 124 2.86
  74  0.250  0.125  0.625-  11 2.86  12 2.86  16 2.86  27 2.86  73 2.86  75 2.86  76 2.86  77 2.86
                            80 2.86  89 2.86  91 2.86  93 2.86
  75  0.375  0.000  0.625-  73 2.86  74 2.86  76 2.86  77 2.86  80 2.86 122 2.86 124 2.86 128 2.86
                           137 2.86 138 2.86 141 2.86 186 2.86
  76  0.375  0.125  0.500-  70 2.86  71 2.86  73 2.86  74 2.86  75 2.86  87 2.86  89 2.86  91 2.86
                           134 2.86 137 2.86 138 2.86 153 2.86
  77  0.250  0.000  0.750-  11 2.86  15 2.86  16 2.86  64 2.86  74 2.86  75 2.86  78 2.86  79 2.86
                            80 2.86 122 2.86 126 2.86 128 2.86
  78  0.250  0.125  0.875-   4 2.86  15 2.86  16 2.86  31 2.86  65 2.86  68 2.86  77 2.86  79 2.86
                            80 2.86  81 2.86  93 2.86  95 2.86
  79  0.375  0.000  0.875-  65 2.86  68 2.86  77 2.86  78 2.86  80 2.86 116 2.86 126 2.86 128 2.86
                           129 2.86 141 2.86 142 2.86 190 2.86
  80  0.375  0.125  0.750-  74 2.86  75 2.86  77 2.86  78 2.86  79 2.86  91 2.86  93 2.86  95 2.86
                           138 2.86 141 2.86 142 2.86 157 2.86
  81  0.250  0.250  0.000-   4 2.86  19 2.86  20 2.86  31 2.86  66 2.86  68 2.86  78 2.86  82 2.86
                            83 2.86  84 2.86  94 2.86  95 2.86
  82  0.250  0.375  0.125-  19 2.86  20 2.86  24 2.86  35 2.86  81 2.86  83 2.86  84 2.86  85 2.86
                            88 2.86  97 2.86  99 2.86 101 2.86
  83  0.375  0.250  0.125-  66 2.86  68 2.86  72 2.86  81 2.86  82 2.86  84 2.86  85 2.86  88 2.86
                           130 2.86 145 2.86 146 2.86 149 2.86
  84  0.375  0.375  0.000-  81 2.86  82 2.86  83 2.86  94 2.86  95 2.86  97 2.86  99 2.86 111 2.86
                           145 2.86 146 2.86 158 2.86 161 2.86
  85  0.250  0.250  0.250-   8 2.86  19 2.86  23 2.86  24 2.86  66 2.86  70 2.86  72 2.86  82 2.86
                            83 2.86  86 2.86  87 2.86  88 2.86
  86  0.250  0.375  0.375-  23 2.86  24 2.86  28 2.86  39 2.86  85 2.86  87 2.86  88 2.86  89 2.86
                            92 2.86 101 2.86 103 2.86 105 2.86
  87  0.375  0.250  0.375-  70 2.86  72 2.86  76 2.86  85 2.86  86 2.86  88 2.86  89 2.86  92 2.86
                           134 2.86 149 2.86 150 2.86 153 2.86
  88  0.375  0.375  0.250-  82 2.86  83 2.86  85 2.86  86 2.86  87 2.86  99 2.86 101 2.86 103 2.86
                           146 2.86 149 2.86 150 2.86 165 2.86
  89  0.250  0.250  0.500-  12 2.86  23 2.86  27 2.86  28 2.86  70 2.86  74 2.86  76 2.86  86 2.86
                            87 2.86  90 2.86  91 2.86  92 2.86
  90  0.250  0.375  0.625-  27 2.86  28 2.86  32 2.86  43 2.86  89 2.86  91 2.86  92 2.86  93 2.86
                            96 2.86 105 2.86 107 2.86 109 2.86
  91  0.375  0.250  0.625-  74 2.86  76 2.86  80 2.86  89 2.86  90 2.86  92 2.86  93 2.86  96 2.86
                           138 2.86 153 2.86 154 2.86 157 2.86
  92  0.375  0.375  0.500-  86 2.86  87 2.86  89 2.86  90 2.86  91 2.86 103 2.86 105 2.86 107 2.86
                           150 2.86 153 2.86 154 2.86 169 2.86
  93  0.250  0.250  0.750-  16 2.86  27 2.86  31 2.86  32 2.86  74 2.86  78 2.86  80 2.86  90 2.86
                            91 2.86  94 2.86  95 2.86  96 2.86
  94  0.250  0.375  0.875-  20 2.86  31 2.86  32 2.86  47 2.86  81 2.86  84 2.86  93 2.86  95 2.86
                            96 2.86  97 2.86 109 2.86 111 2.86
  95  0.375  0.250  0.875-  68 2.86  78 2.86  80 2.86  81 2.86  84 2.86  93 2.86  94 2.86  96 2.86
                           142 2.86 145 2.86 157 2.86 158 2.86
  96  0.375  0.375  0.750-  90 2.86  91 2.86  93 2.86  94 2.86  95 2.86 107 2.86 109 2.86 111 2.86
                           154 2.86 157 2.86 158 2.86 173 2.86
  97  0.250  0.500  0.000-  20 2.86  35 2.86  36 2.86  47 2.86  82 2.86  84 2.86  94 2.86  98 2.86
                            99 2.86 100 2.86 110 2.86 111 2.86
  98  0.250  0.625  0.125-  35 2.86  36 2.86  40 2.86  51 2.86  97 2.86  99 2.86 100 2.86 101 2.86
                           104 2.86 113 2.86 115 2.86 117 2.86
  99  0.375  0.500  0.125-  82 2.86  84 2.86  88 2.86  97 2.86  98 2.86 100 2.86 101 2.86 104 2.86
                           146 2.86 161 2.86 162 2.86 165 2.86
 100  0.375  0.625  0.000-  97 2.86  98 2.86  99 2.86 110 2.86 111 2.86 113 2.86 115 2.86 127 2.86
                           161 2.86 162 2.86 174 2.86 177 2.86
 101  0.250  0.500  0.250-  24 2.86  35 2.86  39 2.86  40 2.86  82 2.86  86 2.86  88 2.86  98 2.86
                            99 2.86 102 2.86 103 2.86 104 2.86
 102  0.250  0.625  0.375-  39 2.86  40 2.86  44 2.86  55 2.86 101 2.86 103 2.86 104 2.86 105 2.86
                           108 2.86 117 2.86 119 2.86 121 2.86
 103  0.375  0.500  0.375-  86 2.86  88 2.86  92 2.86 101 2.86 102 2.86 104 2.86 105 2.86 108 2.86
                           150 2.86 165 2.86 166 2.86 169 2.86
 104  0.375  0.625  0.250-  98 2.86  99 2.86 101 2.86 102 2.86 103 2.86 115 2.86 117 2.86 119 2.86
                           162 2.86 165 2.86 166 2.86 181 2.86
 105  0.250  0.500  0.500-  28 2.86  39 2.86  43 2.86  44 2.86  86 2.86  90 2.86  92 2.86 102 2.86
                           103 2.86 106 2.86 107 2.86 108 2.86
 106  0.250  0.625  0.625-  43 2.86  44 2.86  48 2.86  59 2.86 105 2.86 107 2.86 108 2.86 109 2.86
                           112 2.86 121 2.86 123 2.86 125 2.86
 107  0.375  0.500  0.625-  90 2.86  92 2.86  96 2.86 105 2.86 106 2.86 108 2.86 109 2.86 112 2.86
                           154 2.86 169 2.86 170 2.86 173 2.86
 108  0.375  0.625  0.500- 102 2.86 103 2.86 105 2.86 106 2.86 107 2.86 119 2.86 121 2.86 123 2.86
                           166 2.86 169 2.86 170 2.86 185 2.86
 109  0.250  0.500  0.750-  32 2.86  43 2.86  47 2.86  48 2.86  90 2.86  94 2.86  96 2.86 106 2.86
                           107 2.86 110 2.86 111 2.86 112 2.86
 110  0.250  0.625  0.875-  36 2.86  47 2.86  48 2.86  63 2.86  97 2.86 100 2.86 109 2.86 111 2.86
                           112 2.86 113 2.86 125 2.86 127 2.86
 111  0.375  0.500  0.875-  84 2.86  94 2.86  96 2.86  97 2.86 100 2.86 109 2.86 110 2.86 112 2.86
                           158 2.86 161 2.86 173 2.86 174 2.86
 112  0.375  0.625  0.750- 106 2.86 107 2.86 109 2.86 110 2.86 111 2.86 123 2.86 125 2.86 127 2.86
                           170 2.86 173 2.86 174 2.86 189 2.86
 113  0.250  0.750  0.000-  36 2.86  51 2.86  52 2.86  63 2.86  98 2.86 100 2.86 110 2.86 114 2.86
                           115 2.86 116 2.86 126 2.86 127 2.86
 114  0.250  0.875  0.125-   3 2.86  51 2.86  52 2.86  56 2.86  65 2.86  67 2.86  69 2.86 113 2.86
                           115 2.86 116 2.86 117 2.86 120 2.86
 115  0.375  0.750  0.125-  98 2.86 100 2.86 104 2.86 113 2.86 114 2.86 116 2.86 117 2.86 120 2.86
                           162 2.86 177 2.86 178 2.86 181 2.86
 116  0.375  0.875  0.000-  65 2.86  67 2.86  79 2.86 113 2.86 114 2.86 115 2.86 126 2.86 127 2.86
                           129 2.86 177 2.86 178 2.86 190 2.86
 117  0.250  0.750  0.250-  40 2.86  51 2.86  55 2.86  56 2.86  98 2.86 102 2.86 104 2.86 114 2.86
                           115 2.86 118 2.86 119 2.86 120 2.86
 118  0.250  0.875  0.375-   7 2.86  55 2.86  56 2.86  60 2.86  69 2.86  71 2.86  73 2.86 117 2.86
                           119 2.86 120 2.86 121 2.86 124 2.86
 119  0.375  0.750  0.375- 102 2.86 104 2.86 108 2.86 117 2.86 118 2.86 120 2.86 121 2.86 124 2.86
                           166 2.86 181 2.86 182 2.86 185 2.86
 120  0.375  0.875  0.250-  67 2.86  69 2.86  71 2.86 114 2.86 115 2.86 117 2.86 118 2.86 119 2.86
                           133 2.86 178 2.86 181 2.86 182 2.86
 121  0.250  0.750  0.500-  44 2.86  55 2.86  59 2.86  60 2.86 102 2.86 106 2.86 108 2.86 118 2.86
                           119 2.86 122 2.86 123 2.86 124 2.86
 122  0.250  0.875  0.625-  11 2.86  59 2.86  60 2.86  64 2.86  73 2.86  75 2.86  77 2.86 121 2.86
                           123 2.86 124 2.86 125 2.86 128 2.86
 123  0.375  0.750  0.625- 106 2.86 108 2.86 112 2.86 121 2.86 122 2.86 124 2.86 125 2.86 128 2.86
                           170 2.86 185 2.86 186 2.86 189 2.86
 124  0.375  0.875  0.500-  71 2.86  73 2.86  75 2.86 118 2.86 119 2.86 121 2.86 122 2.86 123 2.86
                           137 2.86 182 2.86 185 2.86 186 2.86
 125  0.250  0.750  0.750-  48 2.86  59 2.86  63 2.86  64 2.86 106 2.86 110 2.86 112 2.86 122 2.86
                           123 2.86 126 2.86 127 2.86 128 2.86
 126  0.250  0.875  0.875-  15 2.86  52 2.86  63 2.86  64 2.86  65 2.86  77 2.86  79 2.86 113 2.86
                           116 2.86 125 2.86 127 2.86 128 2.86
 127  0.375  0.750  0.875- 100 2.86 110 2.86 112 2.86 113 2.86 116 2.86 125 2.86 126 2.86 128 2.86
                           174 2.86 177 2.86 189 2.86 190 2.86
 128  0.375  0.875  0.750-  75 2.86  77 2.86  79 2.86 122 2.86 123 2.86 125 2.86 126 2.86 127 2.86
                           141 2.86 186 2.86 189 2.86 190 2.86
 129  0.500  0.000  0.000-  67 2.86  68 2.86  79 2.86 116 2.86 130 2.86 131 2.86 132 2.86 142 2.86
                           143 2.86 178 2.86 180 2.86 190 2.86
 130  0.500  0.125  0.125-  67 2.86  68 2.86  72 2.86  83 2.86 129 2.86 131 2.86 132 2.86 133 2.86
                           136 2.86 145 2.86 147 2.86 149 2.86
 131  0.625  0.000  0.125- 129 2.86 130 2.86 132 2.86 133 2.86 136 2.86 178 2.86 180 2.86 184 2.86
                           193 2.86 194 2.86 197 2.86 242 2.86
 132  0.625  0.125  0.000- 129 2.86 130 2.86 131 2.86 142 2.86 143 2.86 145 2.86 147 2.86 159 2.86
                           193 2.86 194 2.86 206 2.86 209 2.86
 133  0.500  0.000  0.250-  67 2.86  71 2.86  72 2.86 120 2.86 130 2.86 131 2.86 134 2.86 135 2.86
                           136 2.86 178 2.86 182 2.86 184 2.86
 134  0.500  0.125  0.375-  71 2.86  72 2.86  76 2.86  87 2.86 133 2.86 135 2.86 136 2.86 137 2.86
                           140 2.86 149 2.86 151 2.86 153 2.86
 135  0.625  0.000  0.375- 133 2.86 134 2.86 136 2.86 137 2.86 140 2.86 182 2.86 184 2.86 188 2.86
                           197 2.86 198 2.86 201 2.86 246 2.86
 136  0.625  0.125  0.250- 130 2.86 131 2.86 133 2.86 134 2.86 135 2.86 147 2.86 149 2.86 151 2.86
                           194 2.86 197 2.86 198 2.86 213 2.86
 137  0.500  0.000  0.500-  71 2.86  75 2.86  76 2.86 124 2.86 134 2.86 135 2.86 138 2.86 139 2.86
                           140 2.86 182 2.86 186 2.86 188 2.86
 138  0.500  0.125  0.625-  75 2.86  76 2.86  80 2.86  91 2.86 137 2.86 139 2.86 140 2.86 141 2.86
                           144 2.86 153 2.86 155 2.86 157 2.86
 139  0.625  0.000  0.625- 137 2.86 138 2.86 140 2.86 141 2.86 144 2.86 186 2.86 188 2.86 192 2.86
                           201 2.86 202 2.86 205 2.86 250 2.86
 140  0.625  0.125  0.500- 134 2.86 135 2.86 137 2.86 138 2.86 139 2.86 151 2.86 153 2.86 155 2.86
                           198 2.86 201 2.86 202 2.86 217 2.86
 141  0.500  0.000  0.750-  75 2.86  79 2.86  80 2.86 128 2.86 138 2.86 139 2.86 142 2.86 143 2.86
                           144 2.86 186 2.86 190 2.86 192 2.86
 142  0.500  0.125  0.875-  68 2.86  79 2.86  80 2.86  95 2.86 129 2.86 132 2.86 141 2.86 143 2.86
                           144 2.86 145 2.86 157 2.86 159 2.86
 143  0.625  0.000  0.875- 129 2.86 132 2.86 141 2.86 142 2.86 144 2.86 180 2.86 190 2.86 192 2.86
                           193 2.86 205 2.86 206 2.86 254 2.86
 144  0.625  0.125  0.750- 138 2.86 139 2.86 141 2.86 142 2.86 143 2.86 155 2.86 157 2.86 159 2.86
                           202 2.86 205 2.86 206 2.86 221 2.86
 145  0.500  0.250  0.000-  68 2.86  83 2.86  84 2.86  95 2.86 130 2.86 132 2.86 142 2.86 146 2.86
                           147 2.86 148 2.86 158 2.86 159 2.86
 146  0.500  0.375  0.125-  83 2.86  84 2.86  88 2.86  99 2.86 145 2.86 147 2.86 148 2.86 149 2.86
                           152 2.86 161 2.86 163 2.86 165 2.86
 147  0.625  0.250  0.125- 130 2.86 132 2.86 136 2.86 145 2.86 146 2.86 148 2.86 149 2.86 152 2.86
                           194 2.86 209 2.86 210 2.86 213 2.86
 148  0.625  0.375  0.000- 145 2.86 146 2.86 147 2.86 158 2.86 159 2.86 161 2.86 163 2.86 175 2.86
                           209 2.86 210 2.86 222 2.86 225 2.86
 149  0.500  0.250  0.250-  72 2.86  83 2.86  87 2.86  88 2.86 130 2.86 134 2.86 136 2.86 146 2.86
                           147 2.86 150 2.86 151 2.86 152 2.86
 150  0.500  0.375  0.375-  87 2.86  88 2.86  92 2.86 103 2.86 149 2.86 151 2.86 152 2.86 153 2.86
                           156 2.86 165 2.86 167 2.86 169 2.86
 151  0.625  0.250  0.375- 134 2.86 136 2.86 140 2.86 149 2.86 150 2.86 152 2.86 153 2.86 156 2.86
                           198 2.86 213 2.86 214 2.86 217 2.86
 152  0.625  0.375  0.250- 146 2.86 147 2.86 149 2.86 150 2.86 151 2.86 163 2.86 165 2.86 167 2.86
                           210 2.86 213 2.86 214 2.86 229 2.86
 153  0.500  0.250  0.500-  76 2.86  87 2.86  91 2.86  92 2.86 134 2.86 138 2.86 140 2.86 150 2.86
                           151 2.86 154 2.86 155 2.86 156 2.86
 154  0.500  0.375  0.625-  91 2.86  92 2.86  96 2.86 107 2.86 153 2.86 155 2.86 156 2.86 157 2.86
                           160 2.86 169 2.86 171 2.86 173 2.86
 155  0.625  0.250  0.625- 138 2.86 140 2.86 144 2.86 153 2.86 154 2.86 156 2.86 157 2.86 160 2.86
                           202 2.86 217 2.86 218 2.86 221 2.86
 156  0.625  0.375  0.500- 150 2.86 151 2.86 153 2.86 154 2.86 155 2.86 167 2.86 169 2.86 171 2.86
                           214 2.86 217 2.86 218 2.86 233 2.86
 157  0.500  0.250  0.750-  80 2.86  91 2.86  95 2.86  96 2.86 138 2.86 142 2.86 144 2.86 154 2.86
                           155 2.86 158 2.86 159 2.86 160 2.86
 158  0.500  0.375  0.875-  84 2.86  95 2.86  96 2.86 111 2.86 145 2.86 148 2.86 157 2.86 159 2.86
                           160 2.86 161 2.86 173 2.86 175 2.86
 159  0.625  0.250  0.875- 132 2.86 142 2.86 144 2.86 145 2.86 148 2.86 157 2.86 158 2.86 160 2.86
                           206 2.86 209 2.86 221 2.86 222 2.86
 160  0.625  0.375  0.750- 154 2.86 155 2.86 157 2.86 158 2.86 159 2.86 171 2.86 173 2.86 175 2.86
                           218 2.86 221 2.86 222 2.86 237 2.86
 161  0.500  0.500  0.000-  84 2.86  99 2.86 100 2.86 111 2.86 146 2.86 148 2.86 158 2.86 162 2.86
                           163 2.86 164 2.86 174 2.86 175 2.86
 162  0.500  0.625  0.125-  99 2.86 100 2.86 104 2.86 115 2.86 161 2.86 163 2.86 164 2.86 165 2.86
                           168 2.86 177 2.86 179 2.86 181 2.86
 163  0.625  0.500  0.125- 146 2.86 148 2.86 152 2.86 161 2.86 162 2.86 164 2.86 165 2.86 168 2.86
                           210 2.86 225 2.86 226 2.86 229 2.86
 164  0.625  0.625  0.000- 161 2.86 162 2.86 163 2.86 174 2.86 175 2.86 177 2.86 179 2.86 191 2.86
                           225 2.86 226 2.86 238 2.86 241 2.86
 165  0.500  0.500  0.250-  88 2.86  99 2.86 103 2.86 104 2.86 146 2.86 150 2.86 152 2.86 162 2.86
                           163 2.86 166 2.86 167 2.86 168 2.86
 166  0.500  0.625  0.375- 103 2.86 104 2.86 108 2.86 119 2.86 165 2.86 167 2.86 168 2.86 169 2.86
                           172 2.86 181 2.86 183 2.86 185 2.86
 167  0.625  0.500  0.375- 150 2.86 152 2.86 156 2.86 165 2.86 166 2.86 168 2.86 169 2.86 172 2.86
                           214 2.86 229 2.86 230 2.86 233 2.86
 168  0.625  0.625  0.250- 162 2.86 163 2.86 165 2.86 166 2.86 167 2.86 179 2.86 181 2.86 183 2.86
                           226 2.86 229 2.86 230 2.86 245 2.86
 169  0.500  0.500  0.500-  92 2.86 103 2.86 107 2.86 108 2.86 150 2.86 154 2.86 156 2.86 166 2.86
                           167 2.86 170 2.86 171 2.86 172 2.86
 170  0.500  0.625  0.625- 107 2.86 108 2.86 112 2.86 123 2.86 169 2.86 171 2.86 172 2.86 173 2.86
                           176 2.86 185 2.86 187 2.86 189 2.86
 171  0.625  0.500  0.625- 154 2.86 156 2.86 160 2.86 169 2.86 170 2.86 172 2.86 173 2.86 176 2.86
                           218 2.86 233 2.86 234 2.86 237 2.86
 172  0.625  0.625  0.500- 166 2.86 167 2.86 169 2.86 170 2.86 171 2.86 183 2.86 185 2.86 187 2.86
                           230 2.86 233 2.86 234 2.86 249 2.86
 173  0.500  0.500  0.750-  96 2.86 107 2.86 111 2.86 112 2.86 154 2.86 158 2.86 160 2.86 170 2.86
                           171 2.86 174 2.86 175 2.86 176 2.86
 174  0.500  0.625  0.875- 100 2.86 111 2.86 112 2.86 127 2.86 161 2.86 164 2.86 173 2.86 175 2.86
                           176 2.86 177 2.86 189 2.86 191 2.86
 175  0.625  0.500  0.875- 148 2.86 158 2.86 160 2.86 161 2.86 164 2.86 173 2.86 174 2.86 176 2.86
                           222 2.86 225 2.86 237 2.86 238 2.86
 176  0.625  0.625  0.750- 170 2.86 171 2.86 173 2.86 174 2.86 175 2.86 187 2.86 189 2.86 191 2.86
                           234 2.86 237 2.86 238 2.86 253 2.86
 177  0.500  0.750  0.000- 100 2.86 115 2.86 116 2.86 127 2.86 162 2.86 164 2.86 174 2.86 178 2.86
                           179 2.86 180 2.86 190 2.86 191 2.86
 178  0.500  0.875  0.125-  67 2.86 115 2.86 116 2.86 120 2.86 129 2.86 131 2.86 133 2.86 177 2.86
                           179 2.86 180 2.86 181 2.86 184 2.86
 179  0.625  0.750  0.125- 162 2.86 164 2.86 168 2.86 177 2.86 178 2.86 180 2.86 181 2.86 184 2.86
                           226 2.86 241 2.86 242 2.86 245 2.86
 180  0.625  0.875  0.000- 129 2.86 131 2.86 143 2.86 177 2.86 178 2.86 179 2.86 190 2.86 191 2.86
                           193 2.86 241 2.86 242 2.86 254 2.86
 181  0.500  0.750  0.250- 104 2.86 115 2.86 119 2.86 120 2.86 162 2.86 166 2.86 168 2.86 178 2.86
                           179 2.86 182 2.86 183 2.86 184 2.86
 182  0.500  0.875  0.375-  71 2.86 119 2.86 120 2.86 124 2.86 133 2.86 135 2.86 137 2.86 181 2.86
                           183 2.86 184 2.86 185 2.86 188 2.86
 183  0.625  0.750  0.375- 166 2.86 168 2.86 172 2.86 181 2.86 182 2.86 184 2.86 185 2.86 188 2.86
                           230 2.86 245 2.86 246 2.86 249 2.86
 184  0.625  0.875  0.250- 131 2.86 133 2.86 135 2.86 178 2.86 179 2.86 181 2.86 182 2.86 183 2.86
                           197 2.86 242 2.86 245 2.86 246 2.86
 185  0.500  0.750  0.500- 108 2.86 119 2.86 123 2.86 124 2.86 166 2.86 170 2.86 172 2.86 182 2.86
                           183 2.86 186 2.86 187 2.86 188 2.86
 186  0.500  0.875  0.625-  75 2.86 123 2.86 124 2.86 128 2.86 137 2.86 139 2.86 141 2.86 185 2.86
                           187 2.86 188 2.86 189 2.86 192 2.86
 187  0.625  0.750  0.625- 170 2.86 172 2.86 176 2.86 185 2.86 186 2.86 188 2.86 189 2.86 192 2.86
                           234 2.86 249 2.86 250 2.86 253 2.86
 188  0.625  0.875  0.500- 135 2.86 137 2.86 139 2.86 182 2.86 183 2.86 185 2.86 186 2.86 187 2.86
                           201 2.86 246 2.86 249 2.86 250 2.86
 189  0.500  0.750  0.750- 112 2.86 123 2.86 127 2.86 128 2.86 170 2.86 174 2.86 176 2.86 186 2.86
                           187 2.86 190 2.86 191 2.86 192 2.86
 190  0.500  0.875  0.875-  79 2.86 116 2.86 127 2.86 128 2.86 129 2.86 141 2.86 143 2.86 177 2.86
                           180 2.86 189 2.86 191 2.86 192 2.86
 191  0.625  0.750  0.875- 164 2.86 174 2.86 176 2.86 177 2.86 180 2.86 189 2.86 190 2.86 192 2.86
                           238 2.86 241 2.86 253 2.86 254 2.86
 192  0.625  0.875  0.750- 139 2.86 141 2.86 143 2.86 186 2.86 187 2.86 189 2.86 190 2.86 191 2.86
                           205 2.86 250 2.86 253 2.86 254 2.86
 193  0.750  0.000  0.000- 131 2.86 132 2.86 143 2.86 180 2.86 194 2.86 195 2.86 196 2.86 206 2.86
                           207 2.86 242 2.86 244 2.86 254 2.86
 194  0.750  0.125  0.125- 131 2.86 132 2.86 136 2.86 147 2.86 193 2.86 195 2.86 196 2.86 197 2.86
                           200 2.86 209 2.86 211 2.86 213 2.86
 195  0.875  0.000  0.125-   1 2.86   2 2.86   5 2.86  50 2.86 193 2.86 194 2.86 196 2.86 197 2.86
                           200 2.86 242 2.86 244 2.86 248 2.86
 196  0.875  0.125  0.000-   1 2.86   2 2.86  14 2.86  17 2.86 193 2.86 194 2.86 195 2.86 206 2.86
                           207 2.86 209 2.86 211 2.86 223 2.86
 197  0.750  0.000  0.250- 131 2.86 135 2.86 136 2.86 184 2.86 194 2.86 195 2.86 198 2.86 199 2.86
                           200 2.86 242 2.86 246 2.86 248 2.86
 198  0.750  0.125  0.375- 135 2.86 136 2.86 140 2.86 151 2.86 197 2.86 199 2.86 200 2.86 201 2.86
                           204 2.86 213 2.86 215 2.86 217 2.86
 199  0.875  0.000  0.375-   5 2.86   6 2.86   9 2.86  54 2.86 197 2.86 198 2.86 200 2.86 201 2.86
                           204 2.86 246 2.86 248 2.86 252 2.86
 200  0.875  0.125  0.250-   2 2.86   5 2.86   6 2.86  21 2.86 194 2.86 195 2.86 197 2.86 198 2.86
                           199 2.86 211 2.86 213 2.86 215 2.86
 201  0.750  0.000  0.500- 135 2.86 139 2.86 140 2.86 188 2.86 198 2.86 199 2.86 202 2.86 203 2.86
                           204 2.86 246 2.86 250 2.86 252 2.86
 202  0.750  0.125  0.625- 139 2.86 140 2.86 144 2.86 155 2.86 201 2.86 203 2.86 204 2.86 205 2.86
                           208 2.86 217 2.86 219 2.86 221 2.86
 203  0.875  0.000  0.625-   9 2.86  10 2.86  13 2.86  58 2.86 201 2.86 202 2.86 204 2.86 205 2.86
                           208 2.86 250 2.86 252 2.86 256 2.86
 204  0.875  0.125  0.500-   6 2.86   9 2.86  10 2.86  25 2.86 198 2.86 199 2.86 201 2.86 202 2.86
                           203 2.86 215 2.86 217 2.86 219 2.86
 205  0.750  0.000  0.750- 139 2.86 143 2.86 144 2.86 192 2.86 202 2.86 203 2.86 206 2.86 207 2.86
                           208 2.86 250 2.86 254 2.86 256 2.86
 206  0.750  0.125  0.875- 132 2.86 143 2.86 144 2.86 159 2.86 193 2.86 196 2.86 205 2.86 207 2.86
                           208 2.86 209 2.86 221 2.86 223 2.86
 207  0.875  0.000  0.875-   1 2.86  13 2.86  14 2.86  62 2.86 193 2.86 196 2.86 205 2.86 206 2.86
                           208 2.86 244 2.86 254 2.86 256 2.86
 208  0.875  0.125  0.750-  10 2.86  13 2.86  14 2.86  29 2.86 202 2.86 203 2.86 205 2.86 206 2.86
                           207 2.86 219 2.86 221 2.86 223 2.86
 209  0.750  0.250  0.000- 132 2.86 147 2.86 148 2.86 159 2.86 194 2.86 196 2.86 206 2.86 210 2.86
                           211 2.86 212 2.86 222 2.86 223 2.86
 210  0.750  0.375  0.125- 147 2.86 148 2.86 152 2.86 163 2.86 209 2.86 211 2.86 212 2.86 213 2.86
                           216 2.86 225 2.86 227 2.86 229 2.86
 211  0.875  0.250  0.125-   2 2.86  17 2.86  18 2.86  21 2.86 194 2.86 196 2.86 200 2.86 209 2.86
                           210 2.86 212 2.86 213 2.86 216 2.86
 212  0.875  0.375  0.000-  17 2.86  18 2.86  30 2.86  33 2.86 209 2.86 210 2.86 211 2.86 222 2.86
                           223 2.86 225 2.86 227 2.86 239 2.86
 213  0.750  0.250  0.250- 136 2.86 147 2.86 151 2.86 152 2.86 194 2.86 198 2.86 200 2.86 210 2.86
                           211 2.86 214 2.86 215 2.86 216 2.86
 214  0.750  0.375  0.375- 151 2.86 152 2.86 156 2.86 167 2.86 213 2.86 215 2.86 216 2.86 217 2.86
                           220 2.86 229 2.86 231 2.86 233 2.86
 215  0.875  0.250  0.375-   6 2.86  21 2.86  22 2.86  25 2.86 198 2.86 200 2.86 204 2.86 213 2.86
                           214 2.86 216 2.86 217 2.86 220 2.86
 216  0.875  0.375  0.250-  18 2.86  21 2.86  22 2.86  37 2.86 210 2.86 211 2.86 213 2.86 214 2.86
                           215 2.86 227 2.86 229 2.86 231 2.86
 217  0.750  0.250  0.500- 140 2.86 151 2.86 155 2.86 156 2.86 198 2.86 202 2.86 204 2.86 214 2.86
                           215 2.86 218 2.86 219 2.86 220 2.86
 218  0.750  0.375  0.625- 155 2.86 156 2.86 160 2.86 171 2.86 217 2.86 219 2.86 220 2.86 221 2.86
                           224 2.86 233 2.86 235 2.86 237 2.86
 219  0.875  0.250  0.625-  10 2.86  25 2.86  26 2.86  29 2.86 202 2.86 204 2.86 208 2.86 217 2.86
                           218 2.86 220 2.86 221 2.86 224 2.86
 220  0.875  0.375  0.500-  22 2.86  25 2.86  26 2.86  41 2.86 214 2.86 215 2.86 217 2.86 218 2.86
                           219 2.86 231 2.86 233 2.86 235 2.86
 221  0.750  0.250  0.750- 144 2.86 155 2.86 159 2.86 160 2.86 202 2.86 206 2.86 208 2.86 218 2.86
                           219 2.86 222 2.86 223 2.86 224 2.86
 222  0.750  0.375  0.875- 148 2.86 159 2.86 160 2.86 175 2.86 209 2.86 212 2.86 221 2.86 223 2.86
                           224 2.86 225 2.86 237 2.86 239 2.86
 223  0.875  0.250  0.875-  14 2.86  17 2.86  29 2.86  30 2.86 196 2.86 206 2.86 208 2.86 209 2.86
                           212 2.86 221 2.86 222 2.86 224 2.86
 224  0.875  0.375  0.750-  26 2.86  29 2.86  30 2.86  45 2.86 218 2.86 219 2.86 221 2.86 222 2.86
                           223 2.86 235 2.86 237 2.86 239 2.86
 225  0.750  0.500  0.000- 148 2.86 163 2.86 164 2.86 175 2.86 210 2.86 212 2.86 222 2.86 226 2.86
                           227 2.86 228 2.86 238 2.86 239 2.86
 226  0.750  0.625  0.125- 163 2.86 164 2.86 168 2.86 179 2.86 225 2.86 227 2.86 228 2.86 229 2.86
                           232 2.86 241 2.86 243 2.86 245 2.86
 227  0.875  0.500  0.125-  18 2.86  33 2.86  34 2.86  37 2.86 210 2.86 212 2.86 216 2.86 225 2.86
                           226 2.86 228 2.86 229 2.86 232 2.86
 228  0.875  0.625  0.000-  33 2.86  34 2.86  46 2.86  49 2.86 225 2.86 226 2.86 227 2.86 238 2.86
                           239 2.86 241 2.86 243 2.86 255 2.86
 229  0.750  0.500  0.250- 152 2.86 163 2.86 167 2.86 168 2.86 210 2.86 214 2.86 216 2.86 226 2.86
                           227 2.86 230 2.86 231 2.86 232 2.86
 230  0.750  0.625  0.375- 167 2.86 168 2.86 172 2.86 183 2.86 229 2.86 231 2.86 232 2.86 233 2.86
                           236 2.86 245 2.86 247 2.86 249 2.86
 231  0.875  0.500  0.375-  22 2.86  37 2.86  38 2.86  41 2.86 214 2.86 216 2.86 220 2.86 229 2.86
                           230 2.86 232 2.86 233 2.86 236 2.86
 232  0.875  0.625  0.250-  34 2.86  37 2.86  38 2.86  53 2.86 226 2.86 227 2.86 229 2.86 230 2.86
                           231 2.86 243 2.86 245 2.86 247 2.86
 233  0.750  0.500  0.500- 156 2.86 167 2.86 171 2.86 172 2.86 214 2.86 218 2.86 220 2.86 230 2.86
                           231 2.86 234 2.86 235 2.86 236 2.86
 234  0.750  0.625  0.625- 171 2.86 172 2.86 176 2.86 187 2.86 233 2.86 235 2.86 236 2.86 237 2.86
                           240 2.86 249 2.86 251 2.86 253 2.86
 235  0.875  0.500  0.625-  26 2.86  41 2.86  42 2.86  45 2.86 218 2.86 220 2.86 224 2.86 233 2.86
                           234 2.86 236 2.86 237 2.86 240 2.86
 236  0.875  0.625  0.500-  38 2.86  41 2.86  42 2.86  57 2.86 230 2.86 231 2.86 233 2.86 234 2.86
                           235 2.86 247 2.86 249 2.86 251 2.86
 237  0.750  0.500  0.750- 160 2.86 171 2.86 175 2.86 176 2.86 218 2.86 222 2.86 224 2.86 234 2.86
                           235 2.86 238 2.86 239 2.86 240 2.86
 238  0.750  0.625  0.875- 164 2.86 175 2.86 176 2.86 191 2.86 225 2.86 228 2.86 237 2.86 239 2.86
                           240 2.86 241 2.86 253 2.86 255 2.86
 239  0.875  0.500  0.875-  30 2.86  33 2.86  45 2.86  46 2.86 212 2.86 222 2.86 224 2.86 225 2.86
                           228 2.86 237 2.86 238 2.86 240 2.86
 240  0.875  0.625  0.750-  42 2.86  45 2.86  46 2.86  61 2.86 234 2.86 235 2.86 237 2.86 238 2.86
                           239 2.86 251 2.86 253 2.86 255 2.86
 241  0.750  0.750  0.000- 164 2.86 179 2.86 180 2.86 191 2.86 226 2.86 228 2.86 238 2.86 242 2.86
                           243 2.86 244 2.86 254 2.86 255 2.86
 242  0.750  0.875  0.125- 131 2.86 179 2.86 180 2.86 184 2.86 193 2.86 195 2.86 197 2.86 241 2.86
                           243 2.86 244 2.86 245 2.86 248 2.86
 243  0.875  0.750  0.125-  34 2.86  49 2.86  50 2.86  53 2.86 226 2.86 228 2.86 232 2.86 241 2.86
                           242 2.86 244 2.86 245 2.86 248 2.86
 244  0.875  0.875  0.000-   1 2.86  49 2.86  50 2.86  62 2.86 193 2.86 195 2.86 207 2.86 241 2.86
                           242 2.86 243 2.86 254 2.86 255 2.86
 245  0.750  0.750  0.250- 168 2.86 179 2.86 183 2.86 184 2.86 226 2.86 230 2.86 232 2.86 242 2.86
                           243 2.86 246 2.86 247 2.86 248 2.86
 246  0.750  0.875  0.375- 135 2.86 183 2.86 184 2.86 188 2.86 197 2.86 199 2.86 201 2.86 245 2.86
                           247 2.86 248 2.86 249 2.86 252 2.86
 247  0.875  0.750  0.375-  38 2.86  53 2.86  54 2.86  57 2.86 230 2.86 232 2.86 236 2.86 245 2.86
                           246 2.86 248 2.86 249 2.86 252 2.86
 248  0.875  0.875  0.250-   5 2.86  50 2.86  53 2.86  54 2.86 195 2.86 197 2.86 199 2.86 242 2.86
                           243 2.86 245 2.86 246 2.86 247 2.86
 249  0.750  0.750  0.500- 172 2.86 183 2.86 187 2.86 188 2.86 230 2.86 234 2.86 236 2.86 246 2.86
                           247 2.86 250 2.86 251 2.86 252 2.86
 250  0.750  0.875  0.625- 139 2.86 187 2.86 188 2.86 192 2.86 201 2.86 203 2.86 205 2.86 249 2.86
                           251 2.86 252 2.86 253 2.86 256 2.86
 251  0.875  0.750  0.625-  42 2.86  57 2.86  58 2.86  61 2.86 234 2.86 236 2.86 240 2.86 249 2.86
                           250 2.86 252 2.86 253 2.86 256 2.86
 252  0.875  0.875  0.500-   9 2.86  54 2.86  57 2.86  58 2.86 199 2.86 201 2.86 203 2.86 246 2.86
                           247 2.86 249 2.86 250 2.86 251 2.86
 253  0.750  0.750  0.750- 176 2.86 187 2.86 191 2.86 192 2.86 234 2.86 238 2.86 240 2.86 250 2.86
                           251 2.86 254 2.86 255 2.86 256 2.86
 254  0.750  0.875  0.875- 143 2.86 180 2.86 191 2.86 192 2.86 193 2.86 205 2.86 207 2.86 241 2.86
                           244 2.86 253 2.86 255 2.86 256 2.86
 255  0.875  0.750  0.875-  46 2.86  49 2.86  61 2.86  62 2.86 228 2.86 238 2.86 240 2.86 241 2.86
                           244 2.86 253 2.86 254 2.86 256 2.86
 256  0.875  0.875  0.750-  13 2.86  58 2.86  61 2.86  62 2.86 203 2.86 205 2.86 207 2.86 250 2.86
                           251 2.86 253 2.86 254 2.86 255 2.86
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    16.2000548000
  
  Lattice vectors:
  
 A1 = (  16.2000548000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  16.2000548000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.2000548000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0500137000
  
  Lattice vectors:
  
 A1 = (   2.0250068500,   2.0250068500,   0.0000000000)
 A2 = (   2.0250068500,   0.0000000000,  -2.0250068500)
 A3 = (   0.0000000000,   2.0250068500,  -2.0250068500)
 
 256 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry O_h .


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=    516
   number of dos      NEDOS =    301   number of ions     NIONS =    256
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 262144
   max r-space proj   IRMAX =   1073   max aug-charges    IRDMAX=   2599
   dimension x,y,z NGX =    64 NGY =   64 NGZ =   64
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  128
   support grid    NGXF=   128 NGYF=  128 NGZF=  128
   ions per type =             256
   NGX,Y,Z   is equivalent  to a cutoff of   6.57,  6.57,  6.57 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.14, 13.14, 13.14 a.u.

 SYSTEM =  Al256                                   
 POSCAR =  XYZ.scell: Al256                        

 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  =  240.3 eV  17.66 Ry    4.20 a.u.  20.48 20.48 20.48*2*pi/ulx,y,z
   ENINI  =  240.3     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =     50;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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   =      0    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  = 2.0000    time-step for ionic-motion
   TEIN   =  300.0    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =  -1.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.200E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     768.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.48E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.61       112.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.925434  1.748817 11.652410  0.856428
  Thomas-Fermi vector in A             =   2.051288
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 molecular dynamics for ions
   scaling velocities every NBLOCK steps
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          132
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      240.30
  volume of cell :     4251.57
      direct lattice vectors                 reciprocal lattice vectors
    16.200054800  0.000000000  0.000000000     0.061728186  0.000000000  0.000000000
     0.000000000 16.200054800  0.000000000     0.000000000  0.061728186  0.000000000
     0.000000000  0.000000000 16.200054800     0.000000000  0.000000000  0.061728186

  length of vectors
    16.200054800 16.200054800 16.200054800     0.061728186  0.061728186  0.061728186


 
 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) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.12500000  0.12500000
   0.12500000  0.00000000  0.12500000
   0.12500000  0.12500000  0.00000000
   0.00000000  0.00000000  0.25000000
   0.00000000  0.12500000  0.37500000
   0.12500000  0.00000000  0.37500000
   0.12500000  0.12500000  0.25000000
   0.00000000  0.00000000  0.50000000
   0.00000000  0.12500000  0.62500000
   0.12500000  0.00000000  0.62500000
   0.12500000  0.12500000  0.50000000
   0.00000000  0.00000000  0.75000000
   0.00000000  0.12500000  0.87500000
   0.12500000  0.00000000  0.87500000
   0.12500000  0.12500000  0.75000000
   0.00000000  0.25000000  0.00000000
   0.00000000  0.37500000  0.12500000
   0.12500000  0.25000000  0.12500000
   0.12500000  0.37500000  0.00000000
   0.00000000  0.25000000  0.25000000
   0.00000000  0.37500000  0.37500000
   0.12500000  0.25000000  0.37500000
   0.12500000  0.37500000  0.25000000
   0.00000000  0.25000000  0.50000000
   0.00000000  0.37500000  0.62500000
   0.12500000  0.25000000  0.62500000
   0.12500000  0.37500000  0.50000000
   0.00000000  0.25000000  0.75000000
   0.00000000  0.37500000  0.87500000
   0.12500000  0.25000000  0.87500000
   0.12500000  0.37500000  0.75000000
   0.00000000  0.50000000  0.00000000
   0.00000000  0.62500000  0.12500000
   0.12500000  0.50000000  0.12500000
   0.12500000  0.62500000  0.00000000
   0.00000000  0.50000000  0.25000000
   0.00000000  0.62500000  0.37500000
   0.12500000  0.50000000  0.37500000
   0.12500000  0.62500000  0.25000000
   0.00000000  0.50000000  0.50000000
   0.00000000  0.62500000  0.62500000
   0.12500000  0.50000000  0.62500000
   0.12500000  0.62500000  0.50000000
   0.00000000  0.50000000  0.75000000
   0.00000000  0.62500000  0.87500000
   0.12500000  0.50000000  0.87500000
   0.12500000  0.62500000  0.75000000
   0.00000000  0.75000000  0.00000000
   0.00000000  0.87500000  0.12500000
   0.12500000  0.75000000  0.12500000
   0.12500000  0.87500000  0.00000000
   0.00000000  0.75000000  0.25000000
   0.00000000  0.87500000  0.37500000
   0.12500000  0.75000000  0.37500000
   0.12500000  0.87500000  0.25000000
   0.00000000  0.75000000  0.50000000
   0.00000000  0.87500000  0.62500000
   0.12500000  0.75000000  0.62500000
   0.12500000  0.87500000  0.50000000
   0.00000000  0.75000000  0.75000000
   0.00000000  0.87500000  0.87500000
   0.12500000  0.75000000  0.87500000
   0.12500000  0.87500000  0.75000000
   0.25000000  0.00000000  0.00000000
   0.25000000  0.12500000  0.12500000
   0.37500000  0.00000000  0.12500000
   0.37500000  0.12500000  0.00000000
   0.25000000  0.00000000  0.25000000
   0.25000000  0.12500000  0.37500000
   0.37500000  0.00000000  0.37500000
   0.37500000  0.12500000  0.25000000
   0.25000000  0.00000000  0.50000000
   0.25000000  0.12500000  0.62500000
   0.37500000  0.00000000  0.62500000
   0.37500000  0.12500000  0.50000000
   0.25000000  0.00000000  0.75000000
   0.25000000  0.12500000  0.87500000
   0.37500000  0.00000000  0.87500000
   0.37500000  0.12500000  0.75000000
   0.25000000  0.25000000  0.00000000
   0.25000000  0.37500000  0.12500000
   0.37500000  0.25000000  0.12500000
   0.37500000  0.37500000  0.00000000
   0.25000000  0.25000000  0.25000000
   0.25000000  0.37500000  0.37500000
   0.37500000  0.25000000  0.37500000
   0.37500000  0.37500000  0.25000000
   0.25000000  0.25000000  0.50000000
   0.25000000  0.37500000  0.62500000
   0.37500000  0.25000000  0.62500000
   0.37500000  0.37500000  0.50000000
   0.25000000  0.25000000  0.75000000
   0.25000000  0.37500000  0.87500000
   0.37500000  0.25000000  0.87500000
   0.37500000  0.37500000  0.75000000
   0.25000000  0.50000000  0.00000000
   0.25000000  0.62500000  0.12500000
   0.37500000  0.50000000  0.12500000
   0.37500000  0.62500000  0.00000000
   0.25000000  0.50000000  0.25000000
   0.25000000  0.62500000  0.37500000
   0.37500000  0.50000000  0.37500000
   0.37500000  0.62500000  0.25000000
   0.25000000  0.50000000  0.50000000
   0.25000000  0.62500000  0.62500000
   0.37500000  0.50000000  0.62500000
   0.37500000  0.62500000  0.50000000
   0.25000000  0.50000000  0.75000000
   0.25000000  0.62500000  0.87500000
   0.37500000  0.50000000  0.87500000
   0.37500000  0.62500000  0.75000000
   0.25000000  0.75000000  0.00000000
   0.25000000  0.87500000  0.12500000
   0.37500000  0.75000000  0.12500000
   0.37500000  0.87500000  0.00000000
   0.25000000  0.75000000  0.25000000
   0.25000000  0.87500000  0.37500000
   0.37500000  0.75000000  0.37500000
   0.37500000  0.87500000  0.25000000
   0.25000000  0.75000000  0.50000000
   0.25000000  0.87500000  0.62500000
   0.37500000  0.75000000  0.62500000
   0.37500000  0.87500000  0.50000000
   0.25000000  0.75000000  0.75000000
   0.25000000  0.87500000  0.87500000
   0.37500000  0.75000000  0.87500000
   0.37500000  0.87500000  0.75000000
   0.50000000  0.00000000  0.00000000
   0.50000000  0.12500000  0.12500000
   0.62500000  0.00000000  0.12500000
   0.62500000  0.12500000  0.00000000
   0.50000000  0.00000000  0.25000000
   0.50000000  0.12500000  0.37500000
   0.62500000  0.00000000  0.37500000
   0.62500000  0.12500000  0.25000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.12500000  0.62500000
   0.62500000  0.00000000  0.62500000
   0.62500000  0.12500000  0.50000000
   0.50000000  0.00000000  0.75000000
   0.50000000  0.12500000  0.87500000
   0.62500000  0.00000000  0.87500000
   0.62500000  0.12500000  0.75000000
   0.50000000  0.25000000  0.00000000
   0.50000000  0.37500000  0.12500000
   0.62500000  0.25000000  0.12500000
   0.62500000  0.37500000  0.00000000
   0.50000000  0.25000000  0.25000000
   0.50000000  0.37500000  0.37500000
   0.62500000  0.25000000  0.37500000
   0.62500000  0.37500000  0.25000000
   0.50000000  0.25000000  0.50000000
   0.50000000  0.37500000  0.62500000
   0.62500000  0.25000000  0.62500000
   0.62500000  0.37500000  0.50000000
   0.50000000  0.25000000  0.75000000
   0.50000000  0.37500000  0.87500000
   0.62500000  0.25000000  0.87500000
   0.62500000  0.37500000  0.75000000
   0.50000000  0.50000000  0.00000000
   0.50000000  0.62500000  0.12500000
   0.62500000  0.50000000  0.12500000
   0.62500000  0.62500000  0.00000000
   0.50000000  0.50000000  0.25000000
   0.50000000  0.62500000  0.37500000
   0.62500000  0.50000000  0.37500000
   0.62500000  0.62500000  0.25000000
   0.50000000  0.50000000  0.50000000
   0.50000000  0.62500000  0.62500000
   0.62500000  0.50000000  0.62500000
   0.62500000  0.62500000  0.50000000
   0.50000000  0.50000000  0.75000000
   0.50000000  0.62500000  0.87500000
   0.62500000  0.50000000  0.87500000
   0.62500000  0.62500000  0.75000000
   0.50000000  0.75000000  0.00000000
   0.50000000  0.87500000  0.12500000
   0.62500000  0.75000000  0.12500000
   0.62500000  0.87500000  0.00000000
   0.50000000  0.75000000  0.25000000
   0.50000000  0.87500000  0.37500000
   0.62500000  0.75000000  0.37500000
   0.62500000  0.87500000  0.25000000
   0.50000000  0.75000000  0.50000000
   0.50000000  0.87500000  0.62500000
   0.62500000  0.75000000  0.62500000
   0.62500000  0.87500000  0.50000000
   0.50000000  0.75000000  0.75000000
   0.50000000  0.87500000  0.87500000
   0.62500000  0.75000000  0.87500000
   0.62500000  0.87500000  0.75000000
   0.75000000  0.00000000  0.00000000
   0.75000000  0.12500000  0.12500000
   0.87500000  0.00000000  0.12500000
   0.87500000  0.12500000  0.00000000
   0.75000000  0.00000000  0.25000000
   0.75000000  0.12500000  0.37500000
   0.87500000  0.00000000  0.37500000
   0.87500000  0.12500000  0.25000000
   0.75000000  0.00000000  0.50000000
   0.75000000  0.12500000  0.62500000
   0.87500000  0.00000000  0.62500000
   0.87500000  0.12500000  0.50000000
   0.75000000  0.00000000  0.75000000
   0.75000000  0.12500000  0.87500000
   0.87500000  0.00000000  0.87500000
   0.87500000  0.12500000  0.75000000
   0.75000000  0.25000000  0.00000000
   0.75000000  0.37500000  0.12500000
   0.87500000  0.25000000  0.12500000
   0.87500000  0.37500000  0.00000000
   0.75000000  0.25000000  0.25000000
   0.75000000  0.37500000  0.37500000
   0.87500000  0.25000000  0.37500000
   0.87500000  0.37500000  0.25000000
   0.75000000  0.25000000  0.50000000
   0.75000000  0.37500000  0.62500000
   0.87500000  0.25000000  0.62500000
   0.87500000  0.37500000  0.50000000
   0.75000000  0.25000000  0.75000000
   0.75000000  0.37500000  0.87500000
   0.87500000  0.25000000  0.87500000
   0.87500000  0.37500000  0.75000000
   0.75000000  0.50000000  0.00000000
   0.75000000  0.62500000  0.12500000
   0.87500000  0.50000000  0.12500000
   0.87500000  0.62500000  0.00000000
   0.75000000  0.50000000  0.25000000
   0.75000000  0.62500000  0.37500000
   0.87500000  0.50000000  0.37500000
   0.87500000  0.62500000  0.25000000
   0.75000000  0.50000000  0.50000000
   0.75000000  0.62500000  0.62500000
   0.87500000  0.50000000  0.62500000
   0.87500000  0.62500000  0.50000000
   0.75000000  0.50000000  0.75000000
   0.75000000  0.62500000  0.87500000
   0.87500000  0.50000000  0.87500000
   0.87500000  0.62500000  0.75000000
   0.75000000  0.75000000  0.00000000
   0.75000000  0.87500000  0.12500000
   0.87500000  0.75000000  0.12500000
   0.87500000  0.87500000  0.00000000
   0.75000000  0.75000000  0.25000000
   0.75000000  0.87500000  0.37500000
   0.87500000  0.75000000  0.37500000
   0.87500000  0.87500000  0.25000000
   0.75000000  0.75000000  0.50000000
   0.75000000  0.87500000  0.62500000
   0.87500000  0.75000000  0.62500000
   0.87500000  0.87500000  0.50000000
   0.75000000  0.75000000  0.75000000
   0.75000000  0.87500000  0.87500000
   0.87500000  0.75000000  0.87500000
   0.87500000  0.87500000  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  2.02500685  2.02500685
   2.02500685  0.00000000  2.02500685
   2.02500685  2.02500685  0.00000000
   0.00000000  0.00000000  4.05001370
   0.00000000  2.02500685  6.07502055
   2.02500685  0.00000000  6.07502055
   2.02500685  2.02500685  4.05001370
   0.00000000  0.00000000  8.10002740
   0.00000000  2.02500685 10.12503425
   2.02500685  0.00000000 10.12503425
   2.02500685  2.02500685  8.10002740
   0.00000000  0.00000000 12.15004110
   0.00000000  2.02500685 14.17504795
   2.02500685  0.00000000 14.17504795
   2.02500685  2.02500685 12.15004110
   0.00000000  4.05001370  0.00000000
   0.00000000  6.07502055  2.02500685
   2.02500685  4.05001370  2.02500685
   2.02500685  6.07502055  0.00000000
   0.00000000  4.05001370  4.05001370
   0.00000000  6.07502055  6.07502055
   2.02500685  4.05001370  6.07502055
   2.02500685  6.07502055  4.05001370
   0.00000000  4.05001370  8.10002740
   0.00000000  6.07502055 10.12503425
   2.02500685  4.05001370 10.12503425
   2.02500685  6.07502055  8.10002740
   0.00000000  4.05001370 12.15004110
   0.00000000  6.07502055 14.17504795
   2.02500685  4.05001370 14.17504795
   2.02500685  6.07502055 12.15004110
   0.00000000  8.10002740  0.00000000
   0.00000000 10.12503425  2.02500685
   2.02500685  8.10002740  2.02500685
   2.02500685 10.12503425  0.00000000
   0.00000000  8.10002740  4.05001370
   0.00000000 10.12503425  6.07502055
   2.02500685  8.10002740  6.07502055
   2.02500685 10.12503425  4.05001370
   0.00000000  8.10002740  8.10002740
   0.00000000 10.12503425 10.12503425
   2.02500685  8.10002740 10.12503425
   2.02500685 10.12503425  8.10002740
   0.00000000  8.10002740 12.15004110
   0.00000000 10.12503425 14.17504795
   2.02500685  8.10002740 14.17504795
   2.02500685 10.12503425 12.15004110
   0.00000000 12.15004110  0.00000000
   0.00000000 14.17504795  2.02500685
   2.02500685 12.15004110  2.02500685
   2.02500685 14.17504795  0.00000000
   0.00000000 12.15004110  4.05001370
   0.00000000 14.17504795  6.07502055
   2.02500685 12.15004110  6.07502055
   2.02500685 14.17504795  4.05001370
   0.00000000 12.15004110  8.10002740
   0.00000000 14.17504795 10.12503425
   2.02500685 12.15004110 10.12503425
   2.02500685 14.17504795  8.10002740
   0.00000000 12.15004110 12.15004110
   0.00000000 14.17504795 14.17504795
   2.02500685 12.15004110 14.17504795
   2.02500685 14.17504795 12.15004110
   4.05001370  0.00000000  0.00000000
   4.05001370  2.02500685  2.02500685
   6.07502055  0.00000000  2.02500685
   6.07502055  2.02500685  0.00000000
   4.05001370  0.00000000  4.05001370
   4.05001370  2.02500685  6.07502055
   6.07502055  0.00000000  6.07502055
   6.07502055  2.02500685  4.05001370
   4.05001370  0.00000000  8.10002740
   4.05001370  2.02500685 10.12503425
   6.07502055  0.00000000 10.12503425
   6.07502055  2.02500685  8.10002740
   4.05001370  0.00000000 12.15004110
   4.05001370  2.02500685 14.17504795
   6.07502055  0.00000000 14.17504795
   6.07502055  2.02500685 12.15004110
   4.05001370  4.05001370  0.00000000
   4.05001370  6.07502055  2.02500685
   6.07502055  4.05001370  2.02500685
   6.07502055  6.07502055  0.00000000
   4.05001370  4.05001370  4.05001370
   4.05001370  6.07502055  6.07502055
   6.07502055  4.05001370  6.07502055
   6.07502055  6.07502055  4.05001370
   4.05001370  4.05001370  8.10002740
   4.05001370  6.07502055 10.12503425
   6.07502055  4.05001370 10.12503425
   6.07502055  6.07502055  8.10002740
   4.05001370  4.05001370 12.15004110
   4.05001370  6.07502055 14.17504795
   6.07502055  4.05001370 14.17504795
   6.07502055  6.07502055 12.15004110
   4.05001370  8.10002740  0.00000000
   4.05001370 10.12503425  2.02500685
   6.07502055  8.10002740  2.02500685
   6.07502055 10.12503425  0.00000000
   4.05001370  8.10002740  4.05001370
   4.05001370 10.12503425  6.07502055
   6.07502055  8.10002740  6.07502055
   6.07502055 10.12503425  4.05001370
   4.05001370  8.10002740  8.10002740
   4.05001370 10.12503425 10.12503425
   6.07502055  8.10002740 10.12503425
   6.07502055 10.12503425  8.10002740
   4.05001370  8.10002740 12.15004110
   4.05001370 10.12503425 14.17504795
   6.07502055  8.10002740 14.17504795
   6.07502055 10.12503425 12.15004110
   4.05001370 12.15004110  0.00000000
   4.05001370 14.17504795  2.02500685
   6.07502055 12.15004110  2.02500685
   6.07502055 14.17504795  0.00000000
   4.05001370 12.15004110  4.05001370
   4.05001370 14.17504795  6.07502055
   6.07502055 12.15004110  6.07502055
   6.07502055 14.17504795  4.05001370
   4.05001370 12.15004110  8.10002740
   4.05001370 14.17504795 10.12503425
   6.07502055 12.15004110 10.12503425
   6.07502055 14.17504795  8.10002740
   4.05001370 12.15004110 12.15004110
   4.05001370 14.17504795 14.17504795
   6.07502055 12.15004110 14.17504795
   6.07502055 14.17504795 12.15004110
   8.10002740  0.00000000  0.00000000
   8.10002740  2.02500685  2.02500685
  10.12503425  0.00000000  2.02500685
  10.12503425  2.02500685  0.00000000
   8.10002740  0.00000000  4.05001370
   8.10002740  2.02500685  6.07502055
  10.12503425  0.00000000  6.07502055
  10.12503425  2.02500685  4.05001370
   8.10002740  0.00000000  8.10002740
   8.10002740  2.02500685 10.12503425
  10.12503425  0.00000000 10.12503425
  10.12503425  2.02500685  8.10002740
   8.10002740  0.00000000 12.15004110
   8.10002740  2.02500685 14.17504795
  10.12503425  0.00000000 14.17504795
  10.12503425  2.02500685 12.15004110
   8.10002740  4.05001370  0.00000000
   8.10002740  6.07502055  2.02500685
  10.12503425  4.05001370  2.02500685
  10.12503425  6.07502055  0.00000000
   8.10002740  4.05001370  4.05001370
   8.10002740  6.07502055  6.07502055
  10.12503425  4.05001370  6.07502055
  10.12503425  6.07502055  4.05001370
   8.10002740  4.05001370  8.10002740
   8.10002740  6.07502055 10.12503425
  10.12503425  4.05001370 10.12503425
  10.12503425  6.07502055  8.10002740
   8.10002740  4.05001370 12.15004110
   8.10002740  6.07502055 14.17504795
  10.12503425  4.05001370 14.17504795
  10.12503425  6.07502055 12.15004110
   8.10002740  8.10002740  0.00000000
   8.10002740 10.12503425  2.02500685
  10.12503425  8.10002740  2.02500685
  10.12503425 10.12503425  0.00000000
   8.10002740  8.10002740  4.05001370
   8.10002740 10.12503425  6.07502055
  10.12503425  8.10002740  6.07502055
  10.12503425 10.12503425  4.05001370
   8.10002740  8.10002740  8.10002740
   8.10002740 10.12503425 10.12503425
  10.12503425  8.10002740 10.12503425
  10.12503425 10.12503425  8.10002740
   8.10002740  8.10002740 12.15004110
   8.10002740 10.12503425 14.17504795
  10.12503425  8.10002740 14.17504795
  10.12503425 10.12503425 12.15004110
   8.10002740 12.15004110  0.00000000
   8.10002740 14.17504795  2.02500685
  10.12503425 12.15004110  2.02500685
  10.12503425 14.17504795  0.00000000
   8.10002740 12.15004110  4.05001370
   8.10002740 14.17504795  6.07502055
  10.12503425 12.15004110  6.07502055
  10.12503425 14.17504795  4.05001370
   8.10002740 12.15004110  8.10002740
   8.10002740 14.17504795 10.12503425
  10.12503425 12.15004110 10.12503425
  10.12503425 14.17504795  8.10002740
   8.10002740 12.15004110 12.15004110
   8.10002740 14.17504795 14.17504795
  10.12503425 12.15004110 14.17504795
  10.12503425 14.17504795 12.15004110
  12.15004110  0.00000000  0.00000000
  12.15004110  2.02500685  2.02500685
  14.17504795  0.00000000  2.02500685
  14.17504795  2.02500685  0.00000000
  12.15004110  0.00000000  4.05001370
  12.15004110  2.02500685  6.07502055
  14.17504795  0.00000000  6.07502055
  14.17504795  2.02500685  4.05001370
  12.15004110  0.00000000  8.10002740
  12.15004110  2.02500685 10.12503425
  14.17504795  0.00000000 10.12503425
  14.17504795  2.02500685  8.10002740
  12.15004110  0.00000000 12.15004110
  12.15004110  2.02500685 14.17504795
  14.17504795  0.00000000 14.17504795
  14.17504795  2.02500685 12.15004110
  12.15004110  4.05001370  0.00000000
  12.15004110  6.07502055  2.02500685
  14.17504795  4.05001370  2.02500685
  14.17504795  6.07502055  0.00000000
  12.15004110  4.05001370  4.05001370
  12.15004110  6.07502055  6.07502055
  14.17504795  4.05001370  6.07502055
  14.17504795  6.07502055  4.05001370
  12.15004110  4.05001370  8.10002740
  12.15004110  6.07502055 10.12503425
  14.17504795  4.05001370 10.12503425
  14.17504795  6.07502055  8.10002740
  12.15004110  4.05001370 12.15004110
  12.15004110  6.07502055 14.17504795
  14.17504795  4.05001370 14.17504795
  14.17504795  6.07502055 12.15004110
  12.15004110  8.10002740  0.00000000
  12.15004110 10.12503425  2.02500685
  14.17504795  8.10002740  2.02500685
  14.17504795 10.12503425  0.00000000
  12.15004110  8.10002740  4.05001370
  12.15004110 10.12503425  6.07502055
  14.17504795  8.10002740  6.07502055
  14.17504795 10.12503425  4.05001370
  12.15004110  8.10002740  8.10002740
  12.15004110 10.12503425 10.12503425
  14.17504795  8.10002740 10.12503425
  14.17504795 10.12503425  8.10002740
  12.15004110  8.10002740 12.15004110
  12.15004110 10.12503425 14.17504795
  14.17504795  8.10002740 14.17504795
  14.17504795 10.12503425 12.15004110
  12.15004110 12.15004110  0.00000000
  12.15004110 14.17504795  2.02500685
  14.17504795 12.15004110  2.02500685
  14.17504795 14.17504795  0.00000000
  12.15004110 12.15004110  4.05001370
  12.15004110 14.17504795  6.07502055
  14.17504795 12.15004110  6.07502055
  14.17504795 14.17504795  4.05001370
  12.15004110 12.15004110  8.10002740
  12.15004110 14.17504795 10.12503425
  14.17504795 12.15004110 10.12503425
  14.17504795 14.17504795  8.10002740
  12.15004110 12.15004110 12.15004110
  12.15004110 14.17504795 14.17504795
  14.17504795 12.15004110 14.17504795
  14.17504795 14.17504795 12.15004110
 


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


 use parallel FFT for orbitals z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   18021

 maximum and minimum number of plane-waves per node :      9013     9008

 maximum number of plane-waves:     18021
 maximum index in each direction: 
   IXMAX=   20   IYMAX=   20   IZMAX=   20
   IXMIN=  -20   IYMIN=  -20   IZMIN=    0


 real space projection operators:
  total allocation   :      16336.00 KBytes
  max/ min on nodes  :       8416.00       7920.00


 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    75998. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9732. kBytes
   fftplans  :       8940. kBytes
   grid      :      14016. kBytes
   one-center:        196. kBytes
   wavefun   :      13114. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 41   NGY = 41   NGZ = 41
  (NGX  =128   NGY  =128   NGZ  =128)
  gives a total of  68921 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     768.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          495
 Maximum index for augmentation-charges          222 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.109
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0459: real time    0.0459


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


    POTLOK:  cpu time    0.2030: real time    0.2060
    SETDIJ:  cpu time    0.0351: real time    0.0351
     EDDAV:  cpu time    8.4513: real time    8.4821
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    8.6903: real time    8.7241

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.1794305E+04  (-0.1877610E+05)
 number of electron     768.0000000 magnetization 
 augmentation part      768.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.59119506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6720.36127826
  PAW double counting   =     16947.24022423    -8766.87891371
  entropy T*S    EENTRO =         0.04286940
  eigenvalues    EBANDS =      5486.72481610
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1794.30500902 eV

  energy without entropy =     1794.26213962  energy(sigma->0) =     1794.29071922


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




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


     EDDAV:  cpu time   11.0894: real time   11.1035
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   11.0902: real time   11.1043

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) :-0.2485811E+04  (-0.2287839E+04)
 number of electron     768.0000000 magnetization 
 augmentation part      768.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.59119506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6720.36127826
  PAW double counting   =     16947.24022423    -8766.87891371
  entropy T*S    EENTRO =         0.14101721
  eigenvalues    EBANDS =      3000.81606179
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -691.50559749 eV

  energy without entropy =     -691.64661470  energy(sigma->0) =     -691.55260322


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




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


     EDDAV:  cpu time   10.0639: real time   10.0798
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   10.0647: real time   10.0806

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2618279E+03  (-0.2494733E+03)
 number of electron     768.0000000 magnetization 
 augmentation part      768.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.59119506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6720.36127826
  PAW double counting   =     16947.24022423    -8766.87891371
  entropy T*S    EENTRO =        -1.65516674
  eigenvalues    EBANDS =      2740.78434623
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.33349699 eV

  energy without entropy =     -951.67833025  energy(sigma->0) =     -952.78177475


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




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


     EDDAV:  cpu time    9.2705: real time    9.2812
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    9.2713: real time    9.2820

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.5640759E+01  (-0.5554983E+01)
 number of electron     768.0000000 magnetization 
 augmentation part      768.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.59119506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6720.36127826
  PAW double counting   =     16947.24022423    -8766.87891371
  entropy T*S    EENTRO =        -1.69463346
  eigenvalues    EBANDS =      2735.18305414
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -958.97425580 eV

  energy without entropy =     -957.27962235  energy(sigma->0) =     -958.40937798


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




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


     EDDAV:  cpu time    9.1449: real time    9.1556
       DOS:  cpu time    0.0009: real time    0.0008
    CHARGE:  cpu time    0.5134: real time    0.5140
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    9.6647: real time    9.6761

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.7090902E-01  (-0.7060648E-01)
 number of electron     767.9999478 magnetization 
 augmentation part       -9.1345898 magnetization 

 Broyden mixing:
  rms(total) = 0.25075E+01    rms(broyden)= 0.25075E+01
  rms(prec ) = 0.26234E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.59119506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6720.36127826
  PAW double counting   =     16947.24022423    -8766.87891371
  entropy T*S    EENTRO =        -1.69454404
  eigenvalues    EBANDS =      2735.11205570
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.04516483 eV

  energy without entropy =     -957.35062078  energy(sigma->0) =     -958.48031681


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




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


    POTLOK:  cpu time    0.1911: real time    0.1915
    SETDIJ:  cpu time    0.0323: real time    0.0323
     EDDAV:  cpu time    8.9521: real time    8.9625
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5162: real time    0.5168
    MIXING:  cpu time    0.0060: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    9.6985: real time    9.7104

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) : 0.3222493E+01  (-0.3919717E-01)
 number of electron     767.9999470 magnetization 
 augmentation part       -9.2812468 magnetization 

 Broyden mixing:
  rms(total) = 0.14398E+01    rms(broyden)= 0.14398E+01
  rms(prec ) = 0.15184E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3139
  2.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -22.14076740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6711.80531909
  PAW double counting   =     27346.92918187   -19167.63580897
  entropy T*S    EENTRO =        -1.67402347
  eigenvalues    EBANDS =      2726.37557858
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.82267217 eV

  energy without entropy =     -954.14864871  energy(sigma->0) =     -955.26466435


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




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


    POTLOK:  cpu time    0.1970: real time    0.1981
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    8.6924: real time    8.7025
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5214: real time    0.5220
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    9.4522: real time    9.4641

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) : 0.2346687E+01  (-0.9061541E-01)
 number of electron     767.9999455 magnetization 
 augmentation part       -9.5442218 magnetization 

 Broyden mixing:
  rms(total) = 0.18329E+00    rms(broyden)= 0.18329E+00
  rms(prec ) = 0.19177E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0060
  2.7947  3.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -24.64332922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6696.38725687
  PAW double counting   =     47657.47394999   -39480.14915887
  entropy T*S    EENTRO =        -1.62143560
  eigenvalues    EBANDS =      2717.72275870
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.47598556 eV

  energy without entropy =     -951.85454996  energy(sigma->0) =     -952.93550703


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




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


    POTLOK:  cpu time    0.1902: real time    0.1907
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    9.3504: real time    9.3615
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5187: real time    0.5194
    MIXING:  cpu time    0.0064: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   10.0986: real time   10.1109

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.4436643E-01  (-0.2025038E-02)
 number of electron     767.9999452 magnetization 
 augmentation part       -9.5914753 magnetization 

 Broyden mixing:
  rms(total) = 0.82079E-01    rms(broyden)= 0.82079E-01
  rms(prec ) = 0.85198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1000
  0.8964  2.7017  2.7017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.12233354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6693.78283067
  PAW double counting   =     44264.93973081   -36088.55619587
  entropy T*S    EENTRO =        -1.61083163
  eigenvalues    EBANDS =      2717.57235548
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.43161913 eV

  energy without entropy =     -951.82078750  energy(sigma->0) =     -952.89467525


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




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


    POTLOK:  cpu time    0.1908: real time    0.1912
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    8.9914: real time    9.0018
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5307: real time    0.5314
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    9.7526: real time    9.7640

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3594773E-03  (-0.4367010E-03)
 number of electron     767.9999452 magnetization 
 augmentation part       -9.5954543 magnetization 

 Broyden mixing:
  rms(total) = 0.10713E-01    rms(broyden)= 0.10713E-01
  rms(prec ) = 0.32991E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7502
  2.7427  2.5547  1.0929  0.6105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.24465496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6693.50577783
  PAW double counting   =     45479.42137089   -37302.98227723
  entropy T*S    EENTRO =        -1.60981423
  eigenvalues    EBANDS =      2717.36140740
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.43125965 eV

  energy without entropy =     -951.82144542  energy(sigma->0) =     -952.89465491


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




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


    POTLOK:  cpu time    0.2087: real time    0.2153
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    7.6892: real time    7.6983
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5190: real time    0.5197
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    8.4596: real time    8.4760

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.9987412E-03  (-0.1500387E-03)
 number of electron     767.9999452 magnetization 
 augmentation part       -9.5967389 magnetization 

 Broyden mixing:
  rms(total) = 0.37521E-02    rms(broyden)= 0.37520E-02
  rms(prec ) = 0.53528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5534
  2.7728  2.5342  1.3316  0.8026  0.3259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.25228108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6693.48580087
  PAW double counting   =     45612.72169714   -37436.26943060
  entropy T*S    EENTRO =        -1.60973078
  eigenvalues    EBANDS =      2717.33679897
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.43026091 eV

  energy without entropy =     -951.82053013  energy(sigma->0) =     -952.89368398


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




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


    POTLOK:  cpu time    0.1908: real time    0.1912
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    7.2780: real time    7.2867
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    7.5016: real time    7.5107

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1874161E-04  (-0.2445726E-04)
 number of electron     767.9999452 magnetization 
 augmentation part       -9.5967389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       -51.77449891
  Ewald energy   TEWEN  =    -18779.26261193
  -Hartree energ DENC   =       -26.25470852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -6693.48258078
  PAW double counting   =     45590.42608079   -37413.96637285
  entropy T*S    EENTRO =        -1.60971093
  eigenvalues    EBANDS =      2717.32856381
  atomic energy  EATOM  =     13705.16559714
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.43024217 eV

  energy without entropy =     -951.82053124  energy(sigma->0) =     -952.89367186


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6859       2 -72.6859       3 -72.6860       4 -72.6861       5 -72.6857
       6 -72.6858       7 -72.6858       8 -72.6860       9 -72.6856      10 -72.6858
      11 -72.6857      12 -72.6859      13 -72.6857      14 -72.6860      15 -72.6858
      16 -72.6860      17 -72.6860      18 -72.6857      19 -72.6860      20 -72.6859
      21 -72.6859      22 -72.6857      23 -72.6860      24 -72.6858      25 -72.6858
      26 -72.6860      27 -72.6861      28 -72.6860      29 -72.6861      30 -72.6860
      31 -72.6862      32 -72.6861      33 -72.6856      34 -72.6855      35 -72.6857
      36 -72.6856      37 -72.6856      38 -72.6857      39 -72.6858      40 -72.6858
      41 -72.6858      42 -72.6858      43 -72.6860      44 -72.6858      45 -72.6859
      46 -72.6857      47 -72.6858      48 -72.6858      49 -72.6856      50 -72.6857
      51 -72.6857      52 -72.6858      53 -72.6856      54 -72.6856      55 -72.6858
      56 -72.6858      57 -72.6857      58 -72.6856      59 -72.6857      60 -72.6857
      61 -72.6856      62 -72.6857      63 -72.6856      64 -72.6856      65 -72.6860
      66 -72.6861      67 -72.6860      68 -72.6861      69 -72.6861      70 -72.6860
      71 -72.6859      72 -72.6860      73 -72.6858      74 -72.6859      75 -72.6857
      76 -72.6858      77 -72.6858      78 -72.6861      79 -72.6859      80 -72.6859
      81 -72.6861      82 -72.6859      83 -72.6859      84 -72.6857      85 -72.6860
      86 -72.6859      87 -72.6859      88 -72.6858      89 -72.6860      90 -72.6860
      91 -72.6859      92 -72.6859      93 -72.6861      94 -72.6860      95 -72.6860
      96 -72.6859      97 -72.6857      98 -72.6857      99 -72.6856     100 -72.6855
     101 -72.6858     102 -72.6858     103 -72.6857     104 -72.6857     105 -72.6859
     106 -72.6857     107 -72.6858     108 -72.6857     109 -72.6859     110 -72.6857
     111 -72.6856     112 -72.6856     113 -72.6856     114 -72.6858     115 -72.6856
     116 -72.6857     117 -72.6858     118 -72.6858     119 -72.6857     120 -72.6859
     121 -72.6857     122 -72.6856     123 -72.6856     124 -72.6857     125 -72.6856
     126 -72.6857     127 -72.6856     128 -72.6856     129 -72.6858     130 -72.6859
     131 -72.6857     132 -72.6858     133 -72.6859     134 -72.6858     135 -72.6857
     136 -72.6857     137 -72.6857     138 -72.6857     139 -72.6856     140 -72.6856
     141 -72.6858     142 -72.6860     143 -72.6857     144 -72.6858     145 -72.6858
     146 -72.6856     147 -72.6856     148 -72.6855     149 -72.6857     150 -72.6857
     151 -72.6857     152 -72.6854     153 -72.6857     154 -72.6858     155 -72.6857
     156 -72.6857     157 -72.6859     158 -72.6857     159 -72.6858     160 -72.6856
     161 -72.6854     162 -72.6854     163 -72.6852     164 -72.6852     165 -72.6855
     166 -72.6856     167 -72.6855     168 -72.6854     169 -72.6857     170 -72.6856
     171 -72.6856     172 -72.6855     173 -72.6856     174 -72.6854     175 -72.6854
     176 -72.6854     177 -72.6854     178 -72.6857     179 -72.6853     180 -72.6855
     181 -72.6856     182 -72.6857     183 -72.6855     184 -72.6856     185 -72.6855
     186 -72.6855     187 -72.6853     188 -72.6854     189 -72.6855     190 -72.6856
     191 -72.6854     192 -72.6855     193 -72.6857     194 -72.6857     195 -72.6857
     196 -72.6859     197 -72.6856     198 -72.6856     199 -72.6855     200 -72.6857
     201 -72.6855     202 -72.6857     203 -72.6856     204 -72.6856     205 -72.6856
     206 -72.6858     207 -72.6858     208 -72.6858     209 -72.6857     210 -72.6853
     211 -72.6858     212 -72.6856     213 -72.6856     214 -72.6855     215 -72.6857
     216 -72.6855     217 -72.6856     218 -72.6856     219 -72.6858     220 -72.6856
     221 -72.6858     222 -72.6856     223 -72.6859     224 -72.6858     225 -72.6852
     226 -72.6851     227 -72.6853     228 -72.6854     229 -72.6853     230 -72.6854
     231 -72.6855     232 -72.6853     233 -72.6855     234 -72.6854     235 -72.6856
     236 -72.6855     237 -72.6855     238 -72.6853     239 -72.6856     240 -72.6855
     241 -72.6854     242 -72.6855     243 -72.6854     244 -72.6857     245 -72.6854
     246 -72.6854     247 -72.6854     248 -72.6855     249 -72.6853     250 -72.6854
     251 -72.6854     252 -72.6854     253 -72.6854     254 -72.6856     255 -72.6856
     256 -72.6855
 
 
 
 E-fermi :   7.6000     XC(G=0): -10.1725     alpha+bet :-14.7799


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1542      2.00000
      2      -2.5913      2.00000
      3      -2.5913      2.00000
      4      -2.5912      2.00000
      5      -2.5912      2.00000
      6      -2.5912      2.00000
      7      -2.5911      2.00000
      8      -2.0302      2.00000
      9      -2.0302      2.00000
     10      -2.0302      2.00000
     11      -2.0302      2.00000
     12      -2.0302      2.00000
     13      -2.0302      2.00000
     14      -2.0302      2.00000
     15      -2.0301      2.00000
     16      -2.0301      2.00000
     17      -2.0301      2.00000
     18      -2.0301      2.00000
     19      -2.0301      2.00000
     20      -1.4716      2.00000
     21      -1.4715      2.00000
     22      -1.4715      2.00000
     23      -1.4715      2.00000
     24      -1.4715      2.00000
     25      -1.4715      2.00000
     26      -1.4715      2.00000
     27      -1.4715      2.00000
     28      -0.9150      2.00000
     29      -0.9150      2.00000
     30      -0.9149      2.00000
     31      -0.9149      2.00000
     32      -0.9149      2.00000
     33      -0.9149      2.00000
     34      -0.3607      2.00000
     35      -0.3607      2.00000
     36      -0.3607      2.00000
     37      -0.3607      2.00000
     38      -0.3607      2.00000
     39      -0.3607      2.00000
     40      -0.3606      2.00000
     41      -0.3606      2.00000
     42      -0.3606      2.00000
     43      -0.3606      2.00000
     44      -0.3606      2.00000
     45      -0.3606      2.00000
     46      -0.3606      2.00000
     47      -0.3606      2.00000
     48      -0.3606      2.00000
     49      -0.3606      2.00000
     50      -0.3606      2.00000
     51      -0.3606      2.00000
     52      -0.3606      2.00000
     53      -0.3606      2.00000
     54      -0.3606      2.00000
     55      -0.3605      2.00000
     56      -0.3605      2.00000
     57      -0.3605      2.00000
     58       0.1916      2.00000
     59       0.1916      2.00000
     60       0.1917      2.00000
     61       0.1917      2.00000
     62       0.1917      2.00000
     63       0.1917      2.00000
     64       0.1917      2.00000
     65       0.1917      2.00000
     66       0.1917      2.00000
     67       0.1917      2.00000
     68       0.1917      2.00000
     69       0.1917      2.00000
     70       0.1917      2.00000
     71       0.1917      2.00000
     72       0.1917      2.00000
     73       0.1917      2.00000
     74       0.1917      2.00000
     75       0.1917      2.00000
     76       0.1917      2.00000
     77       0.1917      2.00000
     78       0.1918      2.00000
     79       0.1918      2.00000
     80       0.1918      2.00000
     81       0.1918      2.00000
     82       1.2902      2.00000
     83       1.2902      2.00000
     84       1.2902      2.00000
     85       1.2902      2.00000
     86       1.2902      2.00000
     87       1.2902      2.00000
     88       1.2902      2.00000
     89       1.2902      2.00000
     90       1.2902      2.00000
     91       1.2902      2.00000
     92       1.2902      2.00000
     93       1.2902      2.00000
     94       1.8297      2.00000
     95       1.8297      2.00000
     96       1.8297      2.00000
     97       1.8297      2.00000
     98       1.8297      2.00000
     99       1.8297      2.00000
    100       1.8363      2.00000
    101       1.8363      2.00000
    102       1.8363      2.00000
    103       1.8363      2.00000
    104       1.8363      2.00000
    105       1.8363      2.00000
    106       1.8363      2.00000
    107       1.8363      2.00000
    108       1.8364      2.00000
    109       1.8364      2.00000
    110       1.8364      2.00000
    111       1.8364      2.00000
    112       1.8364      2.00000
    113       1.8364      2.00000
    114       1.8364      2.00000
    115       1.8364      2.00000
    116       1.8364      2.00000
    117       1.8364      2.00000
    118       1.8364      2.00000
    119       1.8364      2.00000
    120       1.8364      2.00000
    121       1.8364      2.00000
    122       1.8364      2.00000
    123       1.8364      2.00000
    124       2.3731      2.00000
    125       2.3731      2.00000
    126       2.3731      2.00000
    127       2.3731      2.00000
    128       2.3731      2.00000
    129       2.3731      2.00000
    130       2.3731      2.00000
    131       2.3731      2.00000
    132       2.3731      2.00000
    133       2.3731      2.00000
    134       2.3731      2.00000
    135       2.3731      2.00000
    136       2.3731      2.00000
    137       2.3731      2.00000
    138       2.3731      2.00000
    139       2.3731      2.00000
    140       2.3732      2.00000
    141       2.3732      2.00000
    142       2.3732      2.00000
    143       2.3732      2.00000
    144       2.3732      2.00000
    145       2.3732      2.00000
    146       2.3732      2.00000
    147       2.3732      2.00000
    148       2.9142      2.00000
    149       2.9142      2.00000
    150       2.9142      2.00000
    151       2.9142      2.00000
    152       2.9142      2.00000
    153       2.9142      2.00000
    154       2.9142      2.00000
    155       2.9142      2.00000
    156       2.9142      2.00000
    157       2.9142      2.00000
    158       2.9142      2.00000
    159       2.9142      2.00000
    160       2.9142      2.00000
    161       2.9142      2.00000
    162       2.9142      2.00000
    163       2.9142      2.00000
    164       2.9142      2.00000
    165       2.9142      2.00000
    166       2.9142      2.00000
    167       2.9142      2.00000
    168       2.9142      2.00000
    169       2.9142      2.00000
    170       2.9142      2.00000
    171       2.9142      2.00000
    172       3.3688      2.00000
    173       3.3688      2.00000
    174       3.3688      2.00000
    175       3.3688      2.00000
    176       3.5719      2.00000
    177       3.5719      2.00000
    178       3.5719      2.00000
    179       3.5719      2.00000
    180       3.9917      2.00000
    181       3.9917      2.00000
    182       3.9917      2.00000
    183       3.9917      2.00000
    184       3.9917      2.00000
    185       3.9917      2.00000
    186       3.9917      2.00000
    187       3.9917      2.00000
    188       3.9917      2.00000
    189       3.9917      2.00000
    190       3.9917      2.00000
    191       3.9917      2.00000
    192       3.9918      2.00000
    193       3.9918      2.00000
    194       3.9918      2.00000
    195       3.9918      2.00000
    196       3.9918      2.00000
    197       3.9918      2.00000
    198       3.9918      2.00000
    199       3.9918      2.00000
    200       3.9918      2.00000
    201       3.9918      2.00000
    202       3.9918      2.00000
    203       3.9918      2.00000
    204       4.4129      2.00000
    205       4.4129      2.00000
    206       4.4129      2.00000
    207       4.4129      2.00000
    208       4.4129      2.00000
    209       4.4129      2.00000
    210       4.4129      2.00000
    211       4.4129      2.00000
    212       4.4129      2.00000
    213       4.4129      2.00000
    214       4.4129      2.00000
    215       4.4129      2.00000
    216       4.4129      2.00000
    217       4.4129      2.00000
    218       4.4129      2.00000
    219       4.4129      2.00000
    220       4.4129      2.00000
    221       4.4129      2.00000
    222       4.4129      2.00000
    223       4.4130      2.00000
    224       4.4130      2.00000
    225       4.4130      2.00000
    226       4.4130      2.00000
    227       4.4130      2.00000
    228       4.6584      2.00000
    229       4.6584      2.00000
    230       4.6584      2.00000
    231       4.6584      2.00000
    232       4.6585      2.00000
    233       4.6585      2.00000
    234       4.6585      2.00000
    235       4.6585      2.00000
    236       4.6585      2.00000
    237       4.6585      2.00000
    238       4.6585      2.00000
    239       4.6585      2.00000
    240       4.6585      2.00000
    241       4.6585      2.00000
    242       4.6585      2.00000
    243       4.6585      2.00000
    244       4.6585      2.00000
    245       4.6585      2.00000
    246       4.6585      2.00000
    247       4.6585      2.00000
    248       4.6585      2.00000
    249       4.6585      2.00000
    250       4.6585      2.00000
    251       4.6586      2.00000
    252       5.0277      2.00000
    253       5.0277      2.00000
    254       5.0277      2.00000
    255       5.5461      2.00000
    256       5.5461      2.00000
    257       5.5461      2.00000
    258       5.5461      2.00000
    259       5.5462      2.00000
    260       5.5462      2.00000
    261       5.5462      2.00000
    262       5.5462      2.00000
    263       5.5462      2.00000
    264       5.5462      2.00000
    265       5.5462      2.00000
    266       5.5462      2.00000
    267       6.0646      2.00000
    268       6.0646      2.00000
    269       6.0646      2.00000
    270       6.0646      2.00000
    271       6.0646      2.00000
    272       6.0646      2.00000
    273       6.0646      2.00000
    274       6.0646      2.00000
    275       6.0646      2.00000
    276       6.0646      2.00000
    277       6.0646      2.00000
    278       6.0646      2.00000
    279       6.1435      2.00000
    280       6.1435      2.00000
    281       6.1435      2.00000
    282       6.1435      2.00000
    283       6.1435      2.00000
    284       6.1436      2.00000
    285       6.1436      2.00000
    286       6.1436      2.00000
    287       6.1436      2.00000
    288       6.1436      2.00000
    289       6.1436      2.00000
    290       6.1436      2.00000
    291       6.1436      2.00000
    292       6.1436      2.00000
    293       6.1436      2.00000
    294       6.1436      2.00000
    295       6.1436      2.00000
    296       6.1436      2.00000
    297       6.1436      2.00000
    298       6.1436      2.00000
    299       6.1436      2.00000
    300       6.1436      2.00000
    301       6.1436      2.00000
    302       6.1436      2.00000
    303       6.3429      2.00000
    304       6.3429      2.00000
    305       6.3429      2.00000
    306       6.5919      2.00000
    307       6.5919      2.00000
    308       6.5919      2.00000
    309       6.5919      2.00000
    310       6.5919      2.00000
    311       6.5919      2.00000
    312       6.5919      2.00000
    313       6.5919      2.00000
    314       6.5919      2.00000
    315       6.5919      2.00000
    316       6.5919      2.00000
    317       6.5919      2.00000
    318       6.8857      2.00001
    319       6.8857      2.00001
    320       6.8857      2.00001
    321       6.8857      2.00001
    322       6.8857      2.00001
    323       6.8857      2.00001
    324       6.8857      2.00001
    325       6.8857      2.00001
    326       6.8857      2.00001
    327       6.8857      2.00001
    328       6.8857      2.00001
    329       6.8858      2.00001
    330       7.1024      2.00244
    331       7.1024      2.00244
    332       7.1024      2.00244
    333       7.1024      2.00244
    334       7.1024      2.00244
    335       7.1024      2.00244
    336       7.1024      2.00244
    337       7.1024      2.00244
    338       7.1024      2.00244
    339       7.1024      2.00244
    340       7.1024      2.00244
    341       7.1024      2.00244
    342       7.1892      2.01338
    343       7.1892      2.01338
    344       7.1892      2.01338
    345       7.1892      2.01338
    346       7.1892      2.01338
    347       7.1892      2.01338
    348       7.1892      2.01338
    349       7.1892      2.01338
    350       7.1892      2.01338
    351       7.1892      2.01338
    352       7.1892      2.01338
    353       7.1892      2.01339
    354       7.1892      2.01339
    355       7.1892      2.01339
    356       7.1892      2.01339
    357       7.1892      2.01339
    358       7.1892      2.01339
    359       7.1892      2.01339
    360       7.1892      2.01339
    361       7.1892      2.01339
    362       7.1892      2.01339
    363       7.1893      2.01339
    364       7.1893      2.01339
    365       7.1893      2.01339
    366       7.5343      1.52391
    367       7.5343      1.52389
    368       7.5343      1.52385
    369       7.5343      1.52381
    370       7.5343      1.52380
    371       7.5344      1.52379
    372       7.5344      1.52378
    373       7.5344      1.52374
    374       7.5344      1.52372
    375       7.5344      1.52368
    376       7.5344      1.52366
    377       7.5344      1.52364
    378       7.6229      0.80756
    379       7.6229      0.80755
    380       7.6229      0.80736
    381       7.6229      0.80734
    382       7.6229      0.80733
    383       7.6229      0.80729
    384       7.6229      0.80727
    385       7.6229      0.80727
    386       7.6229      0.80726
    387       7.6229      0.80724
    388       7.6229      0.80721
    389       7.6230      0.80719
    390       7.6230      0.80711
    391       7.6230      0.80706
    392       7.6230      0.80704
    393       7.6230      0.80703
    394       7.6230      0.80702
    395       7.6230      0.80702
    396       7.6230      0.80699
    397       7.6230      0.80697
    398       7.6230      0.80696
    399       7.6230      0.80693
    400       7.6230      0.80674
    401       7.6230      0.80674
    402       8.1273     -0.00123
    403       8.1273     -0.00123
    404       8.1273     -0.00123
    405       8.1273     -0.00123
    406       8.1273     -0.00123
    407       8.1273     -0.00123
    408       8.7742     -0.00000
    409       8.7742     -0.00000
    410       8.7742     -0.00000
    411       8.7742     -0.00000
    412       8.7742     -0.00000
    413       8.7742     -0.00000
    414       8.7742     -0.00000
    415       8.7742     -0.00000
    416       8.7742     -0.00000
    417       8.7742     -0.00000
    418       8.7742     -0.00000
    419       8.7742     -0.00000
    420       8.7743     -0.00000
    421       8.7743     -0.00000
    422       8.7743     -0.00000
    423       8.7743     -0.00000
    424       8.7743     -0.00000
    425       8.7743     -0.00000
    426       8.7743     -0.00000
    427       8.7743     -0.00000
    428       8.7743     -0.00000
    429       8.7743     -0.00000
    430       8.7743     -0.00000
    431       8.7743     -0.00000
    432       9.0100     -0.00000
    433       9.0100     -0.00000
    434       9.0100     -0.00000
    435       9.0100     -0.00000
    436       9.0100     -0.00000
    437       9.0100     -0.00000
    438       9.0834     -0.00000
    439       9.0834     -0.00000
    440       9.0835     -0.00000
    441       9.0835     -0.00000
    442       9.0835     -0.00000
    443       9.0835     -0.00000
    444       9.0835     -0.00000
    445       9.0835     -0.00000
    446       9.0835     -0.00000
    447       9.0835     -0.00000
    448       9.0835     -0.00000
    449       9.0835     -0.00000
    450       9.0835     -0.00000
    451       9.0835     -0.00000
    452       9.0835     -0.00000
    453       9.0835     -0.00000
    454       9.0835     -0.00000
    455       9.0835     -0.00000
    456       9.0835     -0.00000
    457       9.0835     -0.00000
    458       9.0835     -0.00000
    459       9.0835     -0.00000
    460       9.0835     -0.00000
    461       9.0835     -0.00000
    462       9.1844     -0.00000
    463       9.1844     -0.00000
    464       9.1844     -0.00000
    465       9.1844     -0.00000
    466       9.1844     -0.00000
    467       9.1844     -0.00000
    468       9.1844     -0.00000
    469       9.1844     -0.00000
    470       9.1844     -0.00000
    471       9.1844     -0.00000
    472       9.1844     -0.00000
    473       9.1844     -0.00000
    474       9.7059     -0.00000
    475       9.7059     -0.00000
    476       9.7059     -0.00000
    477       9.7059     -0.00000
    478       9.7059     -0.00000
    479       9.7059     -0.00000
    480       9.7059     -0.00000
    481       9.7059     -0.00000
    482       9.7059     -0.00000
    483       9.7059     -0.00000
    484       9.7059     -0.00000
    485       9.7060     -0.00000
    486      10.2268     -0.00000
    487      10.2268     -0.00000
    488      10.2268     -0.00000
    489      10.2268     -0.00000
    490      10.2268     -0.00000
    491      10.2268     -0.00000
    492      10.2268     -0.00000
    493      10.2268     -0.00000
    494      10.2268     -0.00000
    495      10.2268     -0.00000
    496      10.2268     -0.00000
    497      10.2268     -0.00000
    498      10.2268     -0.00000
    499      10.2268     -0.00000
    500      10.2268     -0.00000
    501      10.2268     -0.00000
    502      10.2268     -0.00000
    503      10.2268     -0.00000
    504      10.2269     -0.00000
    505      10.2269     -0.00000
    506      10.2269     -0.00000
    507      10.2269     -0.00000
    508      10.2269     -0.00000
    509      10.2269     -0.00000
    510      10.5248     -0.00000
    511      10.5254     -0.00000
    512      10.5258     -0.00000
    513      10.5270     -0.00000
    514      10.5323     -0.00000
    515      10.5562     -0.00000
    516      10.6772     -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
  8.447  14.397   0.000   0.000   0.000   0.000   0.000   0.000
 14.397  24.537   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.988   0.000   0.000   5.733  -0.000   0.000
  0.000   0.000   0.000   1.988   0.000  -0.000   5.733   0.000
  0.000   0.000   0.000   0.000   1.988   0.000   0.000   5.733
  0.000   0.000   5.733  -0.000   0.000  16.442  -0.000   0.000
  0.000   0.000  -0.000   5.733   0.000  -0.000  16.442   0.000
  0.000   0.000   0.000   0.000   5.733   0.000   0.000  16.442
 total augmentation occupancy for first ion, spin component:           1
  4.140  -1.129  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -1.129   0.361   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   1.284  -0.000  -0.000  -0.113   0.000   0.000
  0.000  -0.000  -0.000   1.284   0.000   0.000  -0.113   0.000
  0.000   0.000  -0.000   0.000   1.284   0.000   0.000  -0.113
 -0.000   0.000  -0.113   0.000   0.000   0.010  -0.000  -0.000
 -0.000   0.000   0.000  -0.113   0.000  -0.000   0.010  -0.000
 -0.000   0.000   0.000   0.000  -0.113  -0.000  -0.000   0.010


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


    CHARGE:  cpu time    0.5227: real time    0.5233
    FORLOC:  cpu time    0.2494: real time    0.2495
    FORNL :  cpu time    1.9463: real time    1.9487
    FORCOR:  cpu time    0.4307: real time    0.4310
    FORHAR:  cpu time    0.2711: real time    0.2713
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0001: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.30
  volume of cell :     4251.57
      direct lattice vectors                 reciprocal lattice vectors
    16.200054800  0.000000000  0.000000000     0.061728186  0.000000000  0.000000000
     0.000000000 16.200054800  0.000000000     0.000000000  0.061728186  0.000000000
     0.000000000  0.000000000 16.200054800     0.000000000  0.000000000  0.061728186

  length of vectors
    16.200054800 16.200054800 16.200054800     0.061728186  0.061728186  0.061728186


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.464E-02 0.513E-02 -.599E-03   0.582E-13 0.353E-13 0.164E-13   -.117E-03 -.136E-03 -.618E-04   -.446E-02 -.488E-02 0.625E-03
   0.555E-02 0.110E-02 -.109E-02   0.406E-13 0.167E-14 0.466E-14   -.141E-03 -.830E-04 0.215E-04   -.530E-02 -.101E-02 0.105E-02
   0.340E-02 0.478E-02 0.225E-04   -.457E-13 0.200E-13 0.910E-14   -.123E-03 -.187E-03 0.389E-04   -.322E-02 -.450E-02 -.236E-04
   0.275E-02 0.201E-02 -.954E-03   -.671E-13 0.555E-14 -.888E-15   -.150E-03 -.836E-04 -.346E-04   -.258E-02 -.188E-02 0.931E-03
   0.594E-02 0.435E-02 -.749E-03   0.309E-13 0.189E-14 0.671E-15   -.214E-03 -.242E-03 0.161E-03   -.560E-02 -.404E-02 0.594E-03
   0.578E-02 0.231E-02 -.392E-04   0.648E-13 0.488E-14 0.200E-14   -.184E-03 -.100E-03 0.160E-03   -.548E-02 -.215E-02 -.136E-03
   0.397E-02 0.401E-02 -.106E-02   -.560E-13 -.115E-13 0.184E-13   -.157E-03 -.207E-03 0.166E-03   -.373E-02 -.376E-02 0.822E-03
   0.380E-02 0.121E-02 -.361E-03   -.847E-13 0.389E-14 -.520E-15   -.968E-04 -.304E-04 0.133E-03   -.362E-02 -.117E-02 0.252E-03
   0.516E-02 0.422E-02 0.274E-03   0.111E-14 0.733E-14 -.178E-14   -.215E-03 -.152E-03 0.344E-04   -.486E-02 -.402E-02 -.326E-03
   0.473E-02 0.420E-02 0.180E-02   0.626E-13 0.213E-13 0.955E-14   -.170E-03 -.646E-04 -.829E-04   -.449E-02 -.398E-02 -.163E-02
   0.226E-02 0.519E-02 0.293E-03   -.200E-13 -.844E-14 0.160E-13   -.981E-04 -.196E-03 -.576E-04   -.217E-02 -.489E-02 -.232E-03
   0.304E-02 0.343E-02 0.329E-03   -.637E-13 0.107E-13 0.422E-14   -.114E-03 -.407E-04 0.485E-04   -.289E-02 -.326E-02 -.400E-03
   0.383E-02 0.570E-02 0.108E-02   0.000E+00 -.711E-14 -.133E-14   -.795E-04 -.197E-03 -.133E-03   -.372E-02 -.537E-02 -.892E-03
   0.456E-02 0.332E-02 -.648E-03   0.318E-13 0.231E-13 -.577E-14   -.146E-03 -.118E-03 -.127E-03   -.437E-02 -.310E-02 0.722E-03
   0.207E-02 0.606E-02 0.728E-03   -.209E-13 -.733E-14 0.666E-15   -.132E-03 -.181E-03 -.153E-03   -.195E-02 -.573E-02 -.557E-03
   0.201E-02 0.467E-02 0.938E-03   -.164E-13 0.249E-13 -.178E-14   -.144E-03 -.132E-03 -.107E-03   -.188E-02 -.436E-02 -.782E-03
   0.547E-02 -.294E-02 -.284E-02   0.516E-13 -.577E-14 0.833E-14   -.147E-03 0.559E-04 -.200E-04   -.522E-02 0.279E-02 0.271E-02
   0.626E-02 -.574E-02 -.892E-03   0.117E-12 -.453E-14 0.533E-14   -.898E-04 0.253E-03 0.102E-03   -.603E-02 0.536E-02 0.789E-03
   0.312E-02 -.341E-02 -.667E-03   -.974E-13 -.977E-14 0.505E-14   -.861E-04 0.110E-03 0.558E-04   -.299E-02 0.319E-02 0.621E-03
   0.229E-02 -.572E-02 -.294E-02   -.379E-13 0.263E-14 0.266E-14   -.108E-03 0.187E-03 0.378E-04   -.218E-02 0.541E-02 0.277E-02
   0.605E-02 -.284E-02 0.457E-03   0.932E-13 -.103E-13 -.163E-14   -.827E-04 0.120E-03 0.146E-03   -.584E-02 0.264E-02 -.537E-03
   0.627E-02 -.361E-02 0.278E-02   0.844E-13 0.737E-15 0.372E-14   -.104E-03 0.277E-03 0.165E-03   -.601E-02 0.332E-02 -.281E-02
   0.334E-02 -.135E-02 0.109E-02   -.461E-13 -.184E-13 0.126E-13   -.607E-04 0.180E-03 0.138E-03   -.322E-02 0.118E-02 -.119E-02
   0.338E-02 -.462E-02 0.167E-02   -.949E-14 -.533E-15 0.364E-14   -.802E-04 0.245E-03 0.212E-03   -.324E-02 0.431E-02 -.175E-02
   0.578E-02 0.898E-05 0.216E-02   0.827E-13 -.233E-13 -.666E-15   -.182E-03 0.125E-03 0.245E-04   -.548E-02 -.672E-04 -.211E-02
   0.588E-02 -.332E-02 0.172E-02   0.470E-13 0.768E-14 0.322E-14   -.222E-03 0.258E-03 -.152E-03   -.554E-02 0.306E-02 -.150E-02
   0.215E-02 0.756E-03 0.163E-02   0.366E-14 -.511E-14 0.158E-13   -.105E-03 0.102E-03 -.150E-03   -.205E-02 -.757E-03 -.142E-02
   0.263E-02 -.302E-02 0.236E-02   -.533E-14 0.973E-14 -.300E-14   -.740E-04 0.296E-03 -.484E-04   -.254E-02 0.274E-02 -.225E-02
   0.517E-02 0.130E-04 0.252E-03   0.973E-13 0.155E-14 -.444E-14   -.200E-03 0.204E-04 -.184E-03   -.489E-02 0.266E-04 -.555E-04
   0.570E-02 -.531E-02 -.363E-02   0.261E-13 0.125E-14 -.588E-14   -.227E-03 0.207E-03 -.110E-03   -.537E-02 0.499E-02 0.353E-02
   0.195E-02 -.132E-02 -.204E-02   -.415E-13 0.111E-13 -.655E-14   -.134E-03 0.167E-04 -.636E-04   -.184E-02 0.129E-02 0.198E-02
   0.153E-02 -.431E-02 -.107E-02   0.433E-13 0.549E-14 0.113E-15   -.107E-03 0.236E-03 -.211E-03   -.146E-02 0.401E-02 0.122E-02
   0.610E-02 -.494E-02 -.330E-02   0.273E-13 -.115E-13 0.844E-14   -.170E-03 0.178E-03 0.841E-05   -.581E-02 0.469E-02 0.313E-02
   0.649E-02 -.684E-03 0.358E-03   0.318E-13 0.209E-13 0.422E-14   -.174E-03 0.529E-04 0.153E-03   -.616E-02 0.662E-03 -.443E-03
   0.317E-02 -.409E-02 0.363E-03   0.311E-13 0.544E-14 0.533E-14   -.133E-03 0.167E-03 0.157E-03   -.299E-02 0.390E-02 -.447E-03
   0.223E-02 -.173E-02 -.142E-02   0.560E-13 -.799E-14 0.289E-14   -.986E-04 0.661E-04 -.307E-04   -.213E-02 0.165E-02 0.137E-02
   0.669E-02 -.354E-02 0.261E-02   0.423E-13 0.472E-14 -.513E-14   -.118E-03 0.227E-03 0.211E-03   -.640E-02 0.332E-02 -.263E-02
   0.635E-02 -.173E-02 0.267E-02   -.197E-13 0.147E-13 0.355E-14   -.146E-03 0.563E-04 0.134E-03   -.606E-02 0.165E-02 -.268E-02
   0.301E-02 -.324E-02 0.279E-02   0.611E-13 0.355E-14 0.114E-13   -.388E-04 0.176E-03 0.167E-03   -.293E-02 0.309E-02 -.283E-02
   0.347E-02 -.895E-03 0.251E-02   0.704E-13 0.162E-13 -.152E-14   -.853E-04 0.270E-04 0.232E-03   -.332E-02 0.886E-03 -.256E-02
   0.609E-02 -.371E-02 0.241E-02   0.122E-13 0.999E-14 -.666E-15   -.173E-03 0.191E-03 0.191E-05   -.579E-02 0.353E-02 -.234E-02
   0.547E-02 -.379E-02 -.112E-03   -.249E-13 0.200E-13 0.622E-14   -.189E-03 0.619E-04 -.116E-03   -.519E-02 0.360E-02 0.198E-03
   0.184E-02 -.493E-02 0.296E-03   0.756E-13 0.162E-13 0.150E-13   -.846E-04 0.245E-03 -.178E-03   -.178E-02 0.463E-02 -.132E-03
   0.233E-02 -.296E-02 0.770E-03   0.659E-13 0.844E-14 -.666E-15   -.215E-04 0.148E-04 -.150E-04   -.231E-02 0.286E-02 -.762E-03
   0.565E-02 -.552E-02 -.169E-02   0.476E-13 0.155E-14 -.488E-14   -.231E-03 0.237E-03 -.227E-03   -.532E-02 0.519E-02 0.183E-02
   0.522E-02 -.274E-02 -.293E-02   0.431E-13 0.444E-14 -.577E-14   -.155E-03 0.742E-04 -.176E-03   -.497E-02 0.260E-02 0.293E-02
   0.147E-02 -.565E-02 -.349E-02   0.325E-13 -.400E-14 -.333E-14   -.835E-04 0.211E-03 -.134E-03   -.143E-02 0.534E-02 0.342E-02
   0.139E-02 -.417E-02 -.182E-02   0.857E-13 0.182E-13 -.221E-15   -.997E-04 0.119E-03 -.215E-03   -.133E-02 0.391E-02 0.194E-02
   0.503E-02 0.277E-02 -.128E-02   -.155E-13 -.127E-13 0.755E-14   -.892E-04 -.109E-03 0.751E-05   -.486E-02 -.261E-02 0.120E-02
   0.557E-02 0.530E-02 -.340E-03   0.486E-13 0.304E-13 -.200E-14   -.176E-03 -.211E-03 0.149E-03   -.529E-02 -.500E-02 0.220E-03
   0.311E-02 0.275E-02 0.114E-02   0.305E-13 -.178E-14 0.888E-14   -.119E-03 -.117E-03 0.117E-03   -.295E-02 -.259E-02 -.115E-02
   0.216E-02 0.544E-02 0.449E-03   -.191E-13 0.204E-13 0.888E-15   -.460E-04 -.167E-03 -.822E-04   -.212E-02 -.517E-02 -.360E-03
   0.638E-02 0.202E-02 0.156E-02   -.933E-14 -.644E-14 -.199E-14   -.197E-03 -.967E-04 0.203E-03   -.604E-02 -.191E-02 -.163E-02
   0.591E-02 0.305E-02 0.100E-03   0.192E-13 0.110E-13 -.422E-14   -.240E-03 -.254E-03 0.968E-04   -.556E-02 -.283E-02 -.205E-03
   0.337E-02 0.606E-03 0.786E-03   0.322E-13 -.944E-14 0.111E-13   -.978E-04 -.164E-03 0.135E-03   -.322E-02 -.518E-03 -.892E-03
   0.395E-02 0.432E-02 0.372E-03   -.431E-13 0.400E-14 -.606E-14   -.165E-03 -.248E-03 0.160E-03   -.371E-02 -.403E-02 -.465E-03
   0.566E-02 -.564E-03 0.430E-03   -.437E-13 0.333E-14 -.844E-14   -.224E-03 -.133E-03 -.630E-05   -.532E-02 0.569E-03 -.441E-03
   0.447E-02 0.289E-02 0.186E-03   -.231E-13 -.955E-14 0.178E-14   -.152E-03 -.239E-03 -.717E-04   -.426E-02 -.268E-02 -.124E-03
   0.182E-02 -.103E-02 -.100E-02   0.502E-13 -.311E-14 0.144E-13   -.742E-04 -.135E-03 -.781E-04   -.177E-02 0.102E-02 0.101E-02
   0.291E-02 0.252E-02 -.894E-03   -.164E-13 -.288E-14 -.444E-14   -.796E-04 -.235E-03 0.355E-04   -.280E-02 -.234E-02 0.783E-03
   0.438E-02 -.161E-03 -.694E-03   -.231E-13 0.178E-14 -.533E-14   -.106E-03 -.891E-04 -.203E-03   -.422E-02 0.154E-03 0.859E-03
   0.382E-02 0.471E-02 0.706E-04   -.480E-13 -.231E-13 -.711E-14   -.568E-04 -.155E-03 -.189E-03   -.374E-02 -.449E-02 0.105E-03
   0.145E-02 0.908E-03 -.927E-03   0.373E-13 -.844E-14 -.666E-15   -.643E-04 -.498E-04 -.179E-03   -.142E-02 -.895E-03 0.104E-02
   0.156E-02 0.380E-02 0.885E-04   -.266E-14 -.131E-13 -.644E-14   -.593E-04 -.224E-03 -.118E-03   -.153E-02 -.356E-02 0.398E-04
   -.853E-03 0.574E-02 0.609E-03   -.284E-13 0.255E-13 0.139E-13   0.356E-04 -.209E-03 -.493E-04   0.817E-03 -.539E-02 -.544E-03
   -.865E-03 0.755E-03 0.510E-05   -.483E-13 -.422E-14 -.128E-14   0.682E-04 -.589E-04 0.371E-04   0.795E-03 -.714E-03 0.528E-05
   -.439E-02 0.464E-02 0.876E-03   -.373E-13 0.157E-13 0.104E-13   0.266E-03 -.163E-03 0.759E-04   0.409E-02 -.438E-02 -.867E-03
   -.449E-02 0.112E-02 -.707E-03   -.465E-13 0.822E-14 -.444E-15   0.169E-03 -.881E-04 0.759E-04   0.428E-02 -.104E-02 0.590E-03
   -.121E-03 0.414E-02 -.121E-03   -.442E-13 -.722E-15 -.791E-14   0.645E-04 -.194E-03 0.135E-03   0.960E-04 -.388E-02 0.272E-04
   -.530E-03 0.162E-02 -.764E-03   -.416E-13 0.544E-14 -.627E-14   0.101E-03 0.142E-04 0.143E-03   0.453E-03 -.160E-02 0.570E-03
   -.388E-02 0.362E-02 -.142E-02   -.519E-14 -.788E-14 0.185E-13   0.232E-03 -.185E-03 0.124E-03   0.364E-02 -.340E-02 0.120E-02
   -.459E-02 0.189E-03 0.121E-03   -.426E-13 0.355E-14 0.126E-14   0.221E-03 -.386E-04 0.161E-03   0.432E-02 -.197E-03 -.222E-03
   -.439E-03 0.427E-02 -.141E-02   0.124E-13 0.500E-14 -.433E-14   0.465E-04 -.187E-03 0.433E-04   0.420E-03 -.401E-02 0.125E-02
   -.127E-02 0.405E-02 0.819E-03   -.866E-14 0.212E-13 -.144E-14   0.536E-04 -.744E-04 -.151E-03   0.120E-02 -.383E-02 -.642E-03
   -.337E-02 0.497E-02 -.582E-04   -.488E-13 -.488E-14 0.155E-13   0.163E-03 -.171E-03 -.121E-03   0.321E-02 -.470E-02 0.158E-03
   -.413E-02 0.232E-02 -.512E-03   -.140E-13 0.109E-13 0.500E-14   0.214E-03 -.157E-04 0.217E-04   0.389E-02 -.224E-02 0.416E-03
   -.821E-03 0.610E-02 0.928E-03   0.437E-13 -.160E-13 -.377E-14   -.261E-04 -.230E-03 -.133E-03   0.842E-03 -.572E-02 -.743E-03
   -.119E-02 0.317E-02 0.432E-04   0.355E-14 0.112E-13 -.344E-14   -.447E-04 -.133E-03 -.109E-03   0.122E-02 -.294E-02 0.549E-04
   -.347E-02 0.609E-02 0.601E-03   -.432E-13 0.000E+00 0.167E-14   0.113E-03 -.220E-03 -.911E-04   0.336E-02 -.571E-02 -.490E-03
   -.389E-02 0.318E-02 0.103E-02   -.287E-13 0.233E-13 -.116E-14   0.138E-03 -.607E-04 -.201E-03   0.373E-02 -.302E-02 -.774E-03
   -.168E-02 -.335E-02 -.172E-02   -.960E-14 -.133E-13 0.616E-14   -.912E-05 0.606E-04 0.207E-04   0.165E-02 0.318E-02 0.162E-02
   -.164E-02 -.557E-02 0.201E-03   0.211E-13 -.715E-14 0.311E-14   0.240E-05 0.189E-03 0.109E-03   0.159E-02 0.526E-02 -.251E-03
   -.513E-02 -.413E-02 -.535E-04   -.466E-16 -.102E-13 0.638E-14   0.165E-03 0.257E-04 0.106E-03   0.488E-02 0.395E-02 -.117E-04
   -.551E-02 -.634E-02 -.176E-02   0.491E-13 0.821E-14 0.311E-14   0.136E-03 0.165E-03 -.485E-05   0.527E-02 0.601E-02 0.168E-02
   -.108E-02 -.320E-02 0.668E-03   -.273E-13 -.239E-13 -.133E-13   0.682E-04 0.180E-03 0.202E-03   0.100E-02 0.293E-02 -.783E-03
   -.143E-02 -.384E-02 0.207E-02   0.169E-13 -.464E-14 -.500E-14   0.510E-04 0.290E-03 0.191E-03   0.135E-02 0.352E-02 -.216E-02
   -.473E-02 -.216E-02 0.759E-03   0.140E-13 -.139E-13 0.128E-13   0.152E-03 0.129E-03 0.154E-03   0.452E-02 0.199E-02 -.883E-03
   -.525E-02 -.494E-02 0.193E-02   0.865E-13 0.503E-14 0.443E-14   0.122E-03 0.192E-03 0.240E-03   0.503E-02 0.466E-02 -.201E-02
   -.149E-02 -.249E-03 0.101E-02   -.407E-13 -.235E-13 -.133E-13   0.875E-04 0.161E-03 -.292E-04   0.137E-02 0.152E-03 -.986E-03
   -.233E-02 -.349E-02 0.624E-03   0.356E-13 -.913E-16 -.155E-14   0.485E-04 0.259E-03 -.195E-03   0.222E-02 0.322E-02 -.429E-03
   -.479E-02 -.268E-03 0.814E-03   0.306E-13 -.400E-14 0.153E-13   0.211E-03 0.686E-04 -.187E-03   0.452E-02 0.250E-03 -.615E-03
   -.485E-02 -.330E-02 0.148E-02   0.940E-13 0.869E-14 0.566E-14   0.997E-04 0.228E-03 -.451E-04   0.468E-02 0.307E-02 -.141E-02
   -.227E-02 -.425E-03 0.946E-05   -.603E-13 -.278E-14 -.766E-14   0.480E-04 0.742E-04 -.167E-03   0.214E-02 0.385E-03 0.157E-03
   -.279E-02 -.564E-02 -.296E-02   -.272E-14 -.135E-13 -.322E-14   0.517E-04 0.209E-03 -.612E-04   0.265E-02 0.530E-02 0.285E-02
   -.497E-02 -.290E-02 -.148E-02   0.279E-13 0.103E-13 -.566E-14   0.175E-03 0.893E-04 -.112E-03   0.472E-02 0.272E-02 0.150E-02
   -.545E-02 -.473E-02 -.159E-02   0.496E-13 0.376E-14 0.337E-15   0.221E-03 0.192E-03 -.224E-03   0.513E-02 0.446E-02 0.172E-02
   -.238E-02 -.493E-02 -.161E-02   0.170E-13 -.110E-13 0.433E-14   0.135E-04 0.183E-03 -.862E-05   0.229E-02 0.468E-02 0.155E-02
   -.160E-02 -.810E-03 0.169E-02   0.845E-13 0.150E-13 0.261E-14   0.146E-05 0.964E-04 0.136E-03   0.156E-02 0.738E-03 -.169E-02
   -.562E-02 -.408E-02 0.131E-02   0.868E-14 -.627E-14 0.300E-14   0.108E-03 0.179E-03 0.139E-03   0.540E-02 0.388E-02 -.134E-02
   -.543E-02 -.108E-02 -.468E-03   0.917E-14 -.588E-14 -.333E-14   0.165E-03 0.135E-03 -.203E-04   0.517E-02 0.966E-03 0.467E-03
   -.149E-02 -.339E-02 0.239E-02   0.132E-13 0.110E-13 -.135E-13   0.264E-04 0.173E-03 0.291E-03   0.143E-02 0.322E-02 -.250E-02
   -.148E-02 -.144E-02 0.157E-02   0.783E-13 0.127E-13 -.494E-14   0.788E-04 0.218E-04 0.193E-03   0.137E-02 0.141E-02 -.168E-02
   -.499E-02 -.338E-02 0.242E-02   0.131E-13 0.427E-14 0.126E-13   0.751E-04 0.211E-03 0.185E-03   0.483E-02 0.318E-02 -.248E-02
   -.519E-02 -.267E-03 0.266E-02   0.993E-13 0.172E-13 0.701E-15   0.147E-03 0.912E-04 0.277E-03   0.495E-02 0.235E-03 -.274E-02
   -.185E-02 -.396E-02 0.143E-02   0.135E-13 0.921E-14 -.129E-13   0.181E-04 0.191E-03 -.603E-04   0.179E-02 0.375E-02 -.135E-02
   -.208E-02 -.384E-02 -.103E-02   0.815E-13 0.139E-13 -.333E-15   0.326E-04 0.840E-04 -.180E-03   0.199E-02 0.364E-02 0.113E-02
   -.498E-02 -.472E-02 -.658E-03   0.125E-13 0.103E-13 0.149E-13   0.111E-03 0.224E-03 -.179E-03   0.480E-02 0.445E-02 0.770E-03
   -.471E-02 -.249E-02 0.170E-03   0.327E-13 0.245E-13 0.611E-14   0.134E-03 0.926E-04 -.568E-04   0.451E-02 0.234E-02 -.151E-03
   -.280E-02 -.561E-02 -.216E-02   0.466E-14 -.555E-14 -.766E-14   0.472E-04 0.243E-03 -.241E-03   0.265E-02 0.527E-02 0.229E-02
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 -----------------------------------------------------------------------------------------------
   -.974E-05 0.270E-04 0.136E-03   0.429E-12 0.470E-12 0.955E-13   0.312E-05 -.347E-04 -.141E-03   -.176E-05 -.183E-06 -.399E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000061      0.000110     -0.000037
      0.00000      2.02501      2.02501         0.000101      0.000002     -0.000017
      2.02501      0.00000      2.02501         0.000057      0.000096      0.000038
      2.02501      2.02501      0.00000         0.000022      0.000038     -0.000058
      0.00000      0.00000      4.05001         0.000121      0.000064      0.000006
      0.00000      2.02501      6.07502         0.000113      0.000064     -0.000015
      2.02501      0.00000      6.07502         0.000082      0.000049     -0.000070
      2.02501      2.02501      4.05001         0.000083      0.000009      0.000024
      0.00000      0.00000      8.10003         0.000082      0.000055     -0.000018
      0.00000      2.02501     10.12503         0.000065      0.000156      0.000085
      2.02501      0.00000     10.12503        -0.000004      0.000103      0.000004
      2.02501      2.02501      8.10003         0.000041      0.000124     -0.000022
      0.00000      0.00000     12.15004         0.000029      0.000137      0.000056
      0.00000      2.02501     14.17505         0.000049      0.000107     -0.000053
      2.02501      0.00000     14.17505        -0.000008      0.000150      0.000018
      2.02501      2.02501     12.15004        -0.000014      0.000174      0.000050
      0.00000      4.05001      0.00000         0.000098     -0.000090     -0.000150
      0.00000      6.07502      2.02501         0.000146     -0.000125     -0.000001
      2.02501      4.05001      2.02501         0.000048     -0.000111      0.000010
      2.02501      6.07502      0.00000        -0.000002     -0.000128     -0.000140
      0.00000      4.05001      4.05001         0.000131     -0.000081      0.000065
      0.00000      6.07502      6.07502         0.000153     -0.000012      0.000132
      2.02501      4.05001      6.07502         0.000063      0.000007      0.000044
      2.02501      6.07502      4.05001         0.000061     -0.000066      0.000139
      0.00000      4.05001      8.10003         0.000119      0.000067      0.000069
      0.00000      6.07502     10.12503         0.000118     -0.000004      0.000070
      2.02501      4.05001     10.12503        -0.000008      0.000101      0.000066
      2.02501      6.07502      8.10003         0.000021      0.000014      0.000065
      0.00000      4.05001     12.15004         0.000081      0.000060      0.000012
      0.00000      6.07502     14.17505         0.000104     -0.000112     -0.000209
      2.02501      4.05001     14.17505        -0.000021     -0.000016     -0.000124
      2.02501      6.07502     12.15004        -0.000045     -0.000061     -0.000053
      0.00000      8.10003      0.00000         0.000126     -0.000069     -0.000165
      0.00000     10.12503      2.02501         0.000150      0.000030      0.000069
      2.02501      8.10003      2.02501         0.000046     -0.000028      0.000074
      2.02501     10.12503      0.00000        -0.000000     -0.000016     -0.000079
      0.00000      8.10003      4.05001         0.000170      0.000009      0.000189
      0.00000     10.12503      6.07502         0.000150     -0.000019      0.000130
      2.02501      8.10003      6.07502         0.000044      0.000021      0.000131
      2.02501     10.12503      4.05001         0.000062      0.000018      0.000190
      0.00000      8.10003      8.10003         0.000133      0.000005      0.000076
      0.00000     10.12503     10.12503         0.000100     -0.000125     -0.000030
      2.02501      8.10003     10.12503        -0.000028     -0.000055     -0.000015
      2.02501     10.12503      8.10003         0.000005     -0.000087     -0.000007
      0.00000      8.10003     12.15004         0.000105     -0.000092     -0.000091
      0.00000     10.12503     14.17505         0.000089     -0.000068     -0.000175
      2.02501      8.10003     14.17505        -0.000043     -0.000095     -0.000204
      2.02501     10.12503     12.15004        -0.000044     -0.000138     -0.000099
      0.00000     12.15004      0.00000         0.000084      0.000055     -0.000070
      0.00000     14.17505      2.02501         0.000102      0.000092      0.000029
      2.02501     12.15004      2.02501         0.000043      0.000045      0.000101
      2.02501     14.17505      0.00000        -0.000000      0.000104      0.000007
      0.00000     12.15004      4.05001         0.000146      0.000008      0.000138
      0.00000     14.17505      6.07502         0.000114     -0.000033     -0.000008
      2.02501     12.15004      6.07502         0.000053     -0.000076      0.000030
      2.02501     14.17505      4.05001         0.000077      0.000041      0.000067
      0.00000     12.15004      8.10003         0.000109     -0.000127     -0.000017
      0.00000     14.17505     10.12503         0.000055     -0.000035     -0.000010
      2.02501     12.15004     10.12503        -0.000022     -0.000142     -0.000072
      2.02501     14.17505      8.10003         0.000025     -0.000056     -0.000075
      0.00000     12.15004     12.15004         0.000051     -0.000095     -0.000038
      0.00000     14.17505     14.17505         0.000031      0.000064     -0.000014
      2.02501     12.15004     14.17505        -0.000034     -0.000037     -0.000068
      2.02501     14.17505     12.15004        -0.000033      0.000015      0.000010
      4.05001      0.00000      0.00000        -0.000001      0.000138      0.000015
      4.05001      2.02501      2.02501        -0.000002     -0.000018      0.000047
      6.07502      0.00000      2.02501        -0.000030      0.000092      0.000084
      6.07502      2.02501      0.00000        -0.000043     -0.000005     -0.000041
      4.05001      0.00000      4.05001         0.000040      0.000062      0.000042
      4.05001      2.02501      6.07502         0.000024      0.000039     -0.000051
      6.07502      0.00000      6.07502        -0.000007      0.000035     -0.000089
      6.07502      2.02501      4.05001        -0.000047     -0.000047      0.000060
      4.05001      0.00000      8.10003         0.000028      0.000065     -0.000111
      4.05001      2.02501     10.12503        -0.000021      0.000149      0.000026
      6.07502      0.00000     10.12503         0.000004      0.000098     -0.000021
      6.07502      2.02501      8.10003        -0.000028      0.000060     -0.000074
      4.05001      0.00000     12.15004        -0.000006      0.000150      0.000052
      4.05001      2.02501     14.17505        -0.000024      0.000094     -0.000011
      6.07502      0.00000     14.17505        -0.000003      0.000159      0.000020
      6.07502      2.02501     12.15004        -0.000022      0.000102      0.000055
      4.05001      4.05001      0.00000        -0.000042     -0.000111     -0.000083
      4.05001      6.07502      2.02501        -0.000044     -0.000121      0.000058
      6.07502      4.05001      2.02501        -0.000082     -0.000154      0.000041
      6.07502      6.07502      0.00000        -0.000098     -0.000165     -0.000083
      4.05001      4.05001      4.05001        -0.000012     -0.000092      0.000087
      4.05001      6.07502      6.07502        -0.000028     -0.000026      0.000098
      6.07502      4.05001      6.07502        -0.000063     -0.000039      0.000031
      6.07502      6.07502      4.05001        -0.000096     -0.000090      0.000156
      4.05001      4.05001      8.10003        -0.000028      0.000064     -0.000001
      4.05001      6.07502     10.12503        -0.000068     -0.000016     -0.000000
      6.07502      4.05001     10.12503        -0.000060      0.000051      0.000013
      6.07502      6.07502      8.10003        -0.000070     -0.000001      0.000025
      4.05001      4.05001     12.15004        -0.000077      0.000034     -0.000001
      4.05001      6.07502     14.17505        -0.000092     -0.000127     -0.000168
      6.07502      4.05001     14.17505        -0.000071     -0.000093     -0.000087
      6.07502      6.07502     12.15004        -0.000095     -0.000082     -0.000087
      4.05001      8.10003      0.00000        -0.000080     -0.000067     -0.000071
      4.05001     10.12503      2.02501        -0.000041      0.000024      0.000139
      6.07502      8.10003      2.02501        -0.000106     -0.000024      0.000114
      6.07502     10.12503      0.00000        -0.000097      0.000025     -0.000022
      4.05001      8.10003      4.05001        -0.000035      0.000010      0.000181
      4.05001     10.12503      6.07502        -0.000029     -0.000011      0.000078
      6.07502      8.10003      6.07502        -0.000087      0.000015      0.000119
      6.07502     10.12503      4.05001        -0.000089      0.000059      0.000192
      4.05001      8.10003      8.10003        -0.000046     -0.000013      0.000020
      4.05001     10.12503     10.12503        -0.000058     -0.000120     -0.000081
      6.07502      8.10003     10.12503        -0.000072     -0.000049     -0.000067
      6.07502     10.12503      8.10003        -0.000065     -0.000055     -0.000037
      4.05001      8.10003     12.15004        -0.000095     -0.000089     -0.000117
      4.05001     10.12503     14.17505        -0.000081     -0.000059     -0.000137
      6.07502      8.10003     14.17505        -0.000101     -0.000082     -0.000176
      6.07502     10.12503     12.15004        -0.000065     -0.000082     -0.000127
      4.05001     12.15004      0.00000        -0.000042      0.000043      0.000011
      4.05001     14.17505      2.02501         0.000003      0.000104      0.000112
      6.07502     12.15004      2.02501        -0.000056      0.000084      0.000158
      6.07502     14.17505      0.00000        -0.000025      0.000142      0.000033
      4.05001     12.15004      4.05001         0.000001      0.000029      0.000148
      4.05001     14.17505      6.07502         0.000038     -0.000005     -0.000064
      6.07502     12.15004      6.07502        -0.000035     -0.000002     -0.000002
      6.07502     14.17505      4.05001        -0.000017      0.000074      0.000110
      4.05001     12.15004      8.10003        -0.000016     -0.000100     -0.000089
      4.05001     14.17505     10.12503        -0.000007     -0.000020     -0.000067
      6.07502     12.15004     10.12503        -0.000024     -0.000095     -0.000097
      6.07502     14.17505      8.10003        -0.000004     -0.000012     -0.000134
      4.05001     12.15004     12.15004        -0.000045     -0.000093     -0.000059
      4.05001     14.17505     14.17505        -0.000020      0.000092      0.000004
      6.07502     12.15004     14.17505        -0.000041      0.000020     -0.000070
      6.07502     14.17505     12.15004         0.000004      0.000058      0.000003
      8.10003      0.00000      0.00000        -0.000081      0.000119     -0.000009
      8.10003      2.02501      2.02501        -0.000115     -0.000062      0.000036
     10.12503      0.00000      2.02501        -0.000116      0.000072      0.000046
     10.12503      2.02501      0.00000        -0.000079     -0.000024     -0.000083
      8.10003      0.00000      4.05001        -0.000117      0.000032      0.000079
      8.10003      2.02501      6.07502        -0.000106     -0.000026     -0.000035
     10.12503      0.00000      6.07502        -0.000145      0.000023     -0.000047
     10.12503      2.02501      4.05001        -0.000131     -0.000062      0.000064
      8.10003      0.00000      8.10003        -0.000073      0.000048     -0.000103
      8.10003      2.02501     10.12503        -0.000049      0.000074      0.000031
     10.12503      0.00000     10.12503        -0.000067      0.000092      0.000031
     10.12503      2.02501      8.10003        -0.000095      0.000036     -0.000015
      8.10003      0.00000     12.15004        -0.000030      0.000133      0.000047
      8.10003      2.02501     14.17505        -0.000064      0.000025     -0.000043
     10.12503      0.00000     14.17505        -0.000058      0.000132     -0.000033
     10.12503      2.02501     12.15004        -0.000049      0.000064      0.000039
      8.10003      4.05001      0.00000        -0.000100     -0.000167     -0.000099
      8.10003      6.07502      2.02501        -0.000144     -0.000149      0.000056
     10.12503      4.05001      2.02501        -0.000105     -0.000179      0.000007
     10.12503      6.07502      0.00000        -0.000081     -0.000194     -0.000138
      8.10003      4.05001      4.05001        -0.000131     -0.000141      0.000110
      8.10003      6.07502      6.07502        -0.000132     -0.000044      0.000127
     10.12503      4.05001      6.07502        -0.000122     -0.000073      0.000067
     10.12503      6.07502      4.05001        -0.000128     -0.000114      0.000169
      8.10003      4.05001      8.10003        -0.000093      0.000013      0.000003
      8.10003      6.07502     10.12503        -0.000093     -0.000020     -0.000026
     10.12503      4.05001     10.12503        -0.000067     -0.000000      0.000048
     10.12503      6.07502      8.10003        -0.000104     -0.000005      0.000058
      8.10003      4.05001     12.15004        -0.000059     -0.000041     -0.000012
      8.10003      6.07502     14.17505        -0.000093     -0.000160     -0.000162
     10.12503      4.05001     14.17505        -0.000057     -0.000121     -0.000123
     10.12503      6.07502     12.15004        -0.000048     -0.000104     -0.000088
      8.10003      8.10003      0.00000        -0.000131     -0.000070     -0.000076
      8.10003     10.12503      2.02501        -0.000144      0.000085      0.000142
     10.12503      8.10003      2.02501        -0.000117     -0.000034      0.000076
     10.12503     10.12503      0.00000        -0.000078      0.000070     -0.000078
      8.10003      8.10003      4.05001        -0.000155      0.000011      0.000203
      8.10003     10.12503      6.07502        -0.000129      0.000034      0.000092
     10.12503      8.10003      6.07502        -0.000117      0.000016      0.000166
     10.12503     10.12503      4.05001        -0.000128      0.000094      0.000217
      8.10003      8.10003      8.10003        -0.000111     -0.000014      0.000031
      8.10003     10.12503     10.12503        -0.000091     -0.000080     -0.000080
     10.12503      8.10003     10.12503        -0.000075     -0.000039     -0.000043
     10.12503     10.12503      8.10003        -0.000092     -0.000040      0.000007
      8.10003      8.10003     12.15004        -0.000093     -0.000067     -0.000157
      8.10003     10.12503     14.17505        -0.000098      0.000001     -0.000163
     10.12503      8.10003     14.17505        -0.000051     -0.000086     -0.000213
     10.12503     10.12503     12.15004        -0.000048     -0.000045     -0.000129
      8.10003     12.15004      0.00000        -0.000090      0.000115     -0.000004
      8.10003     14.17505      2.02501        -0.000099      0.000128      0.000126
     10.12503     12.15004      2.02501        -0.000109      0.000145      0.000115
     10.12503     14.17505      0.00000        -0.000073      0.000144     -0.000022
      8.10003     12.15004      4.05001        -0.000125      0.000101      0.000169
      8.10003     14.17505      6.07502        -0.000100      0.000029     -0.000058
     10.12503     12.15004      6.07502        -0.000130      0.000031      0.000029
     10.12503     14.17505      4.05001        -0.000151      0.000078      0.000107
      8.10003     12.15004      8.10003        -0.000093     -0.000043     -0.000080
      8.10003     14.17505     10.12503        -0.000049      0.000026     -0.000048
     10.12503     12.15004     10.12503        -0.000070     -0.000053     -0.000052
     10.12503     14.17505      8.10003        -0.000109      0.000010     -0.000082
      8.10003     12.15004     12.15004        -0.000060     -0.000022     -0.000075
      8.10003     14.17505     14.17505        -0.000048      0.000133     -0.000027
     10.12503     12.15004     14.17505        -0.000047      0.000080     -0.000105
     10.12503     14.17505     12.15004        -0.000048      0.000084     -0.000002
     12.15004      0.00000      0.00000         0.000017      0.000102     -0.000062
     12.15004      2.02501      2.02501         0.000008     -0.000041     -0.000012
     14.17505      0.00000      2.02501         0.000093      0.000084     -0.000018
     14.17505      2.02501      0.00000         0.000109      0.000012     -0.000103
     12.15004      0.00000      4.05001        -0.000045      0.000049      0.000039
     12.15004      2.02501      6.07502        -0.000033      0.000008      0.000000
     14.17505      0.00000      6.07502         0.000066      0.000047     -0.000026
     14.17505      2.02501      4.05001         0.000100     -0.000003      0.000015
     12.15004      0.00000      8.10003        -0.000032      0.000060     -0.000021
     12.15004      2.02501     10.12503         0.000009      0.000085      0.000084
     14.17505      0.00000     10.12503         0.000059      0.000094      0.000062
     14.17505      2.02501      8.10003         0.000081      0.000086      0.000035
     12.15004      0.00000     12.15004         0.000009      0.000123      0.000042
     12.15004      2.02501     14.17505         0.000030      0.000039     -0.000072
     14.17505      0.00000     14.17505         0.000074      0.000124     -0.000019
     14.17505      2.02501     12.15004         0.000090      0.000125      0.000054
     12.15004      4.05001      0.00000         0.000048     -0.000161     -0.000146
     12.15004      6.07502      2.02501         0.000040     -0.000170      0.000005
     14.17505      4.05001      2.02501         0.000141     -0.000151     -0.000028
     14.17505      6.07502      0.00000         0.000180     -0.000158     -0.000187
     12.15004      4.05001      4.05001         0.000005     -0.000142      0.000087
     12.15004      6.07502      6.07502         0.000006     -0.000039      0.000156
     14.17505      4.05001      6.07502         0.000123     -0.000039      0.000066
     14.17505      6.07502      4.05001         0.000167     -0.000101      0.000140
     12.15004      4.05001      8.10003         0.000006     -0.000004      0.000060
     12.15004      6.07502     10.12503         0.000050     -0.000030      0.000042
     14.17505      4.05001     10.12503         0.000126      0.000042      0.000105
     14.17505      6.07502      8.10003         0.000152      0.000005      0.000098
     12.15004      4.05001     12.15004         0.000059     -0.000040     -0.000003
     12.15004      6.07502     14.17505         0.000087     -0.000159     -0.000196
     14.17505      4.05001     14.17505         0.000145     -0.000064     -0.000143
     14.17505      6.07502     12.15004         0.000183     -0.000080     -0.000044
     12.15004      8.10003      0.00000         0.000080     -0.000074     -0.000154
     12.15004     10.12503      2.02501         0.000029      0.000093      0.000079
     14.17505      8.10003      2.02501         0.000186     -0.000034      0.000025
     14.17505     10.12503      0.00000         0.000170      0.000033     -0.000138
     12.15004      8.10003      4.05001         0.000019      0.000012      0.000216
     12.15004     10.12503      6.07502         0.000009      0.000020      0.000137
     14.17505      8.10003      6.07502         0.000159      0.000031      0.000171
     14.17505     10.12503      4.05001         0.000154      0.000047      0.000203
     12.15004      8.10003      8.10003         0.000025      0.000007      0.000071
     12.15004     10.12503     10.12503         0.000052     -0.000076     -0.000041
     14.17505      8.10003     10.12503         0.000169     -0.000033      0.000016
     14.17505     10.12503      8.10003         0.000146     -0.000064      0.000036
     12.15004      8.10003     12.15004         0.000087     -0.000070     -0.000119
     12.15004     10.12503     14.17505         0.000089      0.000002     -0.000188
     14.17505      8.10003     14.17505         0.000193     -0.000088     -0.000225
     14.17505     10.12503     12.15004         0.000161     -0.000086     -0.000089
     12.15004     12.15004      0.00000         0.000047      0.000129     -0.000073
     12.15004     14.17505      2.02501        -0.000014      0.000120      0.000040
     14.17505     12.15004      2.02501         0.000127      0.000098      0.000041
     14.17505     14.17505      0.00000         0.000101      0.000116     -0.000061
     12.15004     12.15004      4.05001        -0.000026      0.000084      0.000155
     12.15004     14.17505      6.07502        -0.000052      0.000014     -0.000009
     14.17505     12.15004      6.07502         0.000114     -0.000037      0.000065
     14.17505     14.17505      4.05001         0.000089      0.000052      0.000063
     12.15004     12.15004      8.10003         0.000002     -0.000061     -0.000018
     12.15004     14.17505     10.12503         0.000006      0.000025      0.000011
     14.17505     12.15004     10.12503         0.000118     -0.000099     -0.000019
     14.17505     14.17505      8.10003         0.000082     -0.000030     -0.000017
     12.15004     12.15004     12.15004         0.000049     -0.000017     -0.000047
     12.15004     14.17505     14.17505         0.000037      0.000111     -0.000048
     14.17505     12.15004     14.17505         0.000123      0.000030     -0.000102
     14.17505     14.17505     12.15004         0.000075      0.000041      0.000023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008     -0.000008     -0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -953.43024217 eV

  energy  without entropy=     -951.82053124  energy(sigma->0) =     -952.89367186
 


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


           RANDOM_SEED =         164444466                0                0
scaling velocities: factor=    1.0000
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0074: real time    0.0094

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -953.430242  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -943.541792 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.2287: real time    0.2325
    FEWALD:  cpu time    0.0382: real time    0.0382

 real space projection operators:
  total allocation   :      16165.19 KBytes
  max/ min on nodes  :       8301.94       7863.25

    ORTHCH:  cpu time    0.9314: real time    0.9325
     LOOP+:  cpu time  108.6428: real time  108.8147


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


    POTLOK:  cpu time    0.1978: real time    0.2006
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    8.4403: real time    8.4504
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5182: real time    0.5189
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    9.1977: real time    9.2112

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.5183442E-01  (-0.3232653E+00)
 number of electron     767.9999475 magnetization 
 augmentation part       -9.6001143 magnetization 

  free energy =  -0.953378426494E+03  energy without entropy=  -0.951783413009E+03


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




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


    POTLOK:  cpu time    0.1905: real time    0.1908
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    9.0749: real time    9.0858
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5186: real time    0.5192
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    9.8250: real time    9.8368

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.4840137E-02  (-0.1484872E-01)
 number of electron     767.9999475 magnetization 
 augmentation part       -9.6005562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2183
  2.7755  2.5348  1.3314  0.7510  0.6169  0.3439  0.1747

  free energy =  -0.953373586357E+03  energy without entropy=  -0.951773034237E+03


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




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


    POTLOK:  cpu time    0.1962: real time    0.1978
    SETDIJ:  cpu time    0.0347: real time    0.0348
     EDDAV:  cpu time    9.1429: real time    9.1538
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5171: real time    0.5177
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    9.9003: real time    9.9135

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) : 0.1467282E-02  (-0.9723180E-03)
 number of electron     767.9999475 magnetization 
 augmentation part       -9.6005478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1459
  2.7755  2.5347  1.3312  0.7491  0.6313  0.6313  0.3431  0.1714

  free energy =  -0.953372119076E+03  energy without entropy=  -0.951771358647E+03


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




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


    POTLOK:  cpu time    0.1907: real time    0.1911
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    8.9256: real time    8.9361
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5164: real time    0.5170
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    9.6746: real time    9.6862

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.3671987E-03  (-0.2703650E-03)
 number of electron     767.9999475 magnetization 
 augmentation part       -9.6004530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1517
  2.7753  2.5347  1.3322  0.7501  1.0239  1.0239  0.3435  0.4099  0.1714

  free energy =  -0.953371751877E+03  energy without entropy=  -0.951770748249E+03


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




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


    POTLOK:  cpu time    0.1902: real time    0.1906
    SETDIJ:  cpu time    0.0321: real time    0.0321
     EDDAV:  cpu time    9.0562: real time    9.0670
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5131: real time    0.5137
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    9.8022: real time    9.8141

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3889782E-03  (-0.1423025E-03)
 number of electron     767.9999475 magnetization 
 augmentation part       -9.6003236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2068
  2.7749  2.5349  1.9635  1.3314  1.1718  0.7498  0.7043  0.3402  0.3253  0.1716

  free energy =  -0.953371362899E+03  energy without entropy=  -0.951769961284E+03


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




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


    POTLOK:  cpu time    0.2033: real time    0.2120
    SETDIJ:  cpu time    0.0347: real time    0.0347
     EDDAV:  cpu time    9.2730: real time    9.2861
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    9.5118: real time    9.5336

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.8950331E-04  (-0.8952361E-04)
 number of electron     767.9999475 magnetization 
 augmentation part       -9.6003236 magnetization 

  free energy =  -0.953371273395E+03  energy without entropy=  -0.951769812193E+03


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




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


    CHARGE:  cpu time    0.5160: real time    0.5167
    FORLOC:  cpu time    0.2490: real time    0.2492
    FORNL :  cpu time    1.9914: real time    1.9938
    FORCOR:  cpu time    0.4306: real time    0.4310
    FORHAR:  cpu time    0.2710: real time    0.2711
    MIXING:  cpu time    0.0101: real time    0.0101
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -953.37127340 eV

  energy  without entropy=     -951.76981219  energy(sigma->0) =     -952.83745299
 
 d Force =-0.5887310E-01[-0.118E+00,-0.921E-05]  d Energy =-0.5896877E-01 0.957E-04
 d Force =-0.4927045E+00[-0.985E+00, 0.631E-14]  d Ewald  =-0.4933135E+00 0.609E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2215


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


scaling velocities: factor=    1.0030
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0003: real time    0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -953.371273  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -943.482823 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8334: real time    0.8398
    FEWALD:  cpu time    0.0353: real time    0.0353

 real space projection operators:
  total allocation   :      15979.75 KBytes
  max/ min on nodes  :       8179.50       7800.25

    ORTHCH:  cpu time    0.9107: real time    0.9118
 Prediction of Wavefunctions ALPHA= 0.997 BETA= 0.000
     LOOP+:  cpu time   63.4137: real time   63.5146


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


    POTLOK:  cpu time    0.1969: real time    0.2013
    SETDIJ:  cpu time    0.0347: real time    0.0347
     EDDAV:  cpu time   10.7525: real time   10.7673
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5196: real time    0.5203
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   11.5109: real time   11.5308

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) : 0.1764668E+00  (-0.5319153E-03)
 number of electron     767.9999547 magnetization 
 augmentation part       -9.5953485 magnetization 

  free energy =  -0.953194896074E+03  energy without entropy=  -0.951617753376E+03


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




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


    POTLOK:  cpu time    0.1908: real time    0.1912
    SETDIJ:  cpu time    0.0321: real time    0.0321
     EDDAV:  cpu time    8.5667: real time    8.5787
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5187: real time    0.5195
    MIXING:  cpu time    0.0109: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    9.3199: real time    9.3331

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.4657410E-03  (-0.4477528E-03)
 number of electron     767.9999546 magnetization 
 augmentation part       -9.5993314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1460
  2.7698  2.5368  2.1888  1.3357  1.1616  0.8277  0.8277  0.6187  0.6187  0.3581
  0.3100  0.1990

  free energy =  -0.953195361815E+03  energy without entropy=  -0.951618094790E+03


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




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


    POTLOK:  cpu time    0.1970: real time    0.1986
    SETDIJ:  cpu time    0.0347: real time    0.0347
     EDDAV:  cpu time    7.5253: real time    7.5352
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    7.7578: real time    7.7693

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4212536E-05  (-0.2573459E-04)
 number of electron     767.9999546 magnetization 
 augmentation part       -9.5993314 magnetization 

  free energy =  -0.953195357603E+03  energy without entropy=  -0.951618306380E+03


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




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


    CHARGE:  cpu time    0.5169: real time    0.5177
    FORLOC:  cpu time    0.2319: real time    0.2321
    FORNL :  cpu time    1.9180: real time    1.9205
    FORCOR:  cpu time    0.4307: real time    0.4310
    FORHAR:  cpu time    0.2711: real time    0.2713
    MIXING:  cpu time    0.0114: real time    0.0114
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -953.19535760 eV

  energy  without entropy=     -951.61830638  energy(sigma->0) =     -952.66967386
 
 d Force =-0.1757045E+00[-0.234E+00,-0.117E+00]  d Energy =-0.1759158E+00 0.211E-03
 d Force =-0.1469039E+01[-0.196E+01,-0.981E+00]  d Ewald  =-0.1469085E+01 0.459E-04


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    1.0090
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -953.195358  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -943.306908 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8283: real time    0.8342
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15895.69 KBytes
  max/ min on nodes  :       8124.50       7771.19

    ORTHCH:  cpu time    0.9102: real time    0.9114
 Prediction of Wavefunctions ALPHA= 3.017 BETA=-2.014
     LOOP+:  cpu time   33.9971: real time   34.0570


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


    POTLOK:  cpu time    0.2524: real time    0.2548
    SETDIJ:  cpu time    0.0347: real time    0.0347
     EDDAV:  cpu time   10.2732: real time   10.2881
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5206: real time    0.5214
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   11.0884: real time   11.1065

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) : 0.2907580E+00  (-0.1063352E-02)
 number of electron     767.9999638 magnetization 
 augmentation part       -9.6034508 magnetization 

  free energy =  -0.952904603778E+03  energy without entropy=  -0.951367159060E+03


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




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


    POTLOK:  cpu time    0.2084: real time    0.2139
    SETDIJ:  cpu time    0.0347: real time    0.0347
     EDDAV:  cpu time    9.0022: real time    9.0146
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5142: real time    0.5149
    MIXING:  cpu time    0.0122: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time    9.7725: real time    9.7913

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.7488641E-03  (-0.8535740E-03)
 number of electron     767.9999638 magnetization 
 augmentation part       -9.6016234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0886
  2.7691  2.5370  2.2621  1.3499  1.1415  0.9723  0.8369  0.8369  0.7420  0.4712
  0.4712  0.1898  0.3405  0.3200

  free energy =  -0.952905352643E+03  energy without entropy=  -0.951367903029E+03


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




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


    POTLOK:  cpu time    0.1913: real time    0.1916
    SETDIJ:  cpu time    0.0321: real time    0.0321
     EDDAV:  cpu time    9.2262: real time    9.2389
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5178: real time    0.5186
    MIXING:  cpu time    0.0130: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time    9.9811: real time    9.9950

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) : 0.9277336E-04  (-0.1245894E-03)
 number of electron     767.9999638 magnetization 
 augmentation part       -9.6015769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0525
  2.7689  2.5369  2.2638  1.3568  1.0712  1.0712  0.8076  0.8076  0.7349  0.5713
  0.5713  0.1830  0.3633  0.3633  0.3165

  free energy =  -0.952905259869E+03  energy without entropy=  -0.951367792003E+03


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




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


    POTLOK:  cpu time    0.1911: real time    0.1915
    SETDIJ:  cpu time    0.0321: real time    0.0321
     EDDAV:  cpu time    5.8051: real time    5.8132
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    6.0289: real time    6.0374

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.8688323E-05  (-0.7372378E-05)
 number of electron     767.9999638 magnetization 
 augmentation part       -9.6015769 magnetization 

  free energy =  -0.952905251181E+03  energy without entropy=  -0.951367772681E+03


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




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


    CHARGE:  cpu time    0.5115: real time    0.5121
    FORLOC:  cpu time    0.2317: real time    0.2319
    FORNL :  cpu time    1.9363: real time    1.9389
    FORCOR:  cpu time    0.4304: real time    0.4307
    FORHAR:  cpu time    0.2710: real time    0.2711
    MIXING:  cpu time    0.0137: real time    0.0137
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -952.90525118 eV

  energy  without entropy=     -951.36777268  energy(sigma->0) =     -952.39275835
 
 d Force =-0.2906123E+00[-0.349E+00,-0.233E+00]  d Energy =-0.2901064E+00-0.506E-03
 d Force =-0.2426438E+01[-0.291E+01,-0.194E+01]  d Ewald  =-0.2426410E+01-0.279E-04


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


    POTLOK:  cpu time    0.2211: real time    0.2216


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


scaling velocities: factor=    1.0149
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0003: real time    0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -952.905251  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -943.016801 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8388: real time    0.8448
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15852.50 KBytes
  max/ min on nodes  :       8093.88       7758.62

    ORTHCH:  cpu time    0.8997: real time    0.9009
 Prediction of Wavefunctions ALPHA= 2.516 BETA=-1.515
     LOOP+:  cpu time   42.2932: real time   42.3694


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


    POTLOK:  cpu time    0.1958: real time    0.2009
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time   11.3367: real time   11.3547
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5147: real time    0.5154
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   12.0895: real time   12.1133

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4039245E+00  (-0.6438027E-03)
 number of electron     767.9999730 magnetization 
 augmentation part       -9.6090025 magnetization 

  free energy =  -0.952501335346E+03  energy without entropy=  -0.951016971101E+03


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




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


    POTLOK:  cpu time    0.1916: real time    0.1926
    SETDIJ:  cpu time    0.0322: real time    0.0322
     EDDAV:  cpu time    8.8752: real time    8.8889
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5125: real time    0.5139
    MIXING:  cpu time    0.0147: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time    9.6270: real time    9.6432

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.2308093E-03  (-0.3285481E-03)
 number of electron     767.9999730 magnetization 
 augmentation part       -9.6048558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0127
  2.7691  2.5366  2.2604  1.3420  0.7809  0.7809  1.0865  1.0865  0.7388  0.7388
  0.7803  0.7803  0.2086  0.2086  0.3343  0.3163  0.4663

  free energy =  -0.952501566155E+03  energy without entropy=  -0.951017138009E+03


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




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


    POTLOK:  cpu time    0.1954: real time    0.1957
    SETDIJ:  cpu time    0.0321: real time    0.0321
     EDDAV:  cpu time    6.8401: real time    6.8511
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    7.0683: real time    7.0798

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1446271E-04  (-0.3527549E-04)
 number of electron     767.9999730 magnetization 
 augmentation part       -9.6048558 magnetization 

  free energy =  -0.952501551692E+03  energy without entropy=  -0.951017054193E+03


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




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


    CHARGE:  cpu time    0.5106: real time    0.5113
    FORLOC:  cpu time    0.2494: real time    0.2495
    FORNL :  cpu time    1.9393: real time    1.9413
    FORCOR:  cpu time    0.4308: real time    0.4311
    FORHAR:  cpu time    0.2712: real time    0.2713
    MIXING:  cpu time    0.0153: real time    0.0153
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -952.50155169 eV

  energy  without entropy=     -951.01705419  energy(sigma->0) =     -952.00671919
 
 d Force =-0.4041946E+00[-0.463E+00,-0.346E+00]  d Energy =-0.4036995E+00-0.495E-03
 d Force =-0.3357351E+01[-0.383E+01,-0.288E+01]  d Ewald  =-0.3357303E+01-0.474E-04


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


    POTLOK:  cpu time    0.2210: real time    0.2212


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


scaling velocities: factor=    1.0209
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -952.501552  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -942.613102 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8357: real time    0.8413
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15842.00 KBytes
  max/ min on nodes  :       8077.38       7764.62

    ORTHCH:  cpu time    0.9140: real time    0.9149
 Prediction of Wavefunctions ALPHA= 2.359 BETA=-1.358
     LOOP+:  cpu time   34.2420: real time   34.3110


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


    POTLOK:  cpu time    0.1950: real time    0.2092
    SETDIJ:  cpu time    0.0347: real time    0.0347
     EDDAV:  cpu time    8.6355: real time    8.6477
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5201: real time    0.5208
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    9.3931: real time    9.4202

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) : 0.5166305E+00  (-0.4119531E-03)
 number of electron     767.9999814 magnetization 
 augmentation part       -9.6103581 magnetization 

  free energy =  -0.951984935631E+03  energy without entropy=  -0.950564928565E+03


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




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


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0320: real time    0.0321
     EDDAV:  cpu time    8.6486: real time    8.6611
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5146: real time    0.5153
    MIXING:  cpu time    0.0166: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time    9.4043: real time    9.4179

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.8923197E-04  (-0.1531533E-03)
 number of electron     767.9999814 magnetization 
 augmentation part       -9.6072381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9949
  2.7708  2.5360  2.2559  1.3224  0.7723  0.7723  1.1154  1.1154  0.7435  0.7435
  0.7058  0.7058  0.7916  0.7446  0.4916  0.3522  0.3522  0.2957  0.3153

  free energy =  -0.951985024863E+03  energy without entropy=  -0.950564917595E+03


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




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


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    6.6764: real time    6.6863
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.9009: real time    6.9113

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.3982293E-04  (-0.1363589E-04)
 number of electron     767.9999814 magnetization 
 augmentation part       -9.6072381 magnetization 

  free energy =  -0.951984985040E+03  energy without entropy=  -0.950564830020E+03


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




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


    CHARGE:  cpu time    0.5127: real time    0.5134
    FORLOC:  cpu time    0.2319: real time    0.2321
    FORNL :  cpu time    1.9207: real time    1.9238
    FORCOR:  cpu time    0.4308: real time    0.4312
    FORHAR:  cpu time    0.2711: real time    0.2713
    MIXING:  cpu time    0.0173: real time    0.0173
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -951.98498504 eV

  energy  without entropy=     -950.56483002  energy(sigma->0) =     -951.51160003
 
 d Force =-0.5168387E+00[-0.576E+00,-0.458E+00]  d Energy =-0.5165667E+00-0.272E-03
 d Force =-0.4253324E+01[-0.472E+01,-0.379E+01]  d Ewald  =-0.4253276E+01-0.477E-04


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


    POTLOK:  cpu time    0.2213: real time    0.2215


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


scaling velocities: factor=    1.0269
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -951.984985  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -942.096535 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8397: real time    0.8459
    FEWALD:  cpu time    0.0354: real time    0.0355

 real space projection operators:
  total allocation   :      15841.38 KBytes
  max/ min on nodes  :       8064.25       7777.12

    ORTHCH:  cpu time    0.9192: real time    0.9204
 Prediction of Wavefunctions ALPHA= 2.279 BETA=-1.279
     LOOP+:  cpu time   31.1308: real time   31.1993


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


    POTLOK:  cpu time    0.2344: real time    0.2370
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    9.9777: real time    9.9888
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5156: real time    0.5161
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   10.7705: real time   10.7847

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.6276002E+00  (-0.4560918E-03)
 number of electron     767.9999883 magnetization 
 augmentation part       -9.6111526 magnetization 

  free energy =  -0.951357424647E+03  energy without entropy=  -0.950010567774E+03


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




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


    POTLOK:  cpu time    0.2048: real time    0.2064
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    9.2429: real time    9.2532
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5175: real time    0.5181
    MIXING:  cpu time    0.0133: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time   10.0140: real time   10.0426

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.6389340E-04  (-0.1520804E-03)
 number of electron     767.9999883 magnetization 
 augmentation part       -9.6096537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0247
  2.7690  2.5364  2.2979  1.3044  1.3044  1.3176  0.7673  0.7673  1.0544  1.0544
  0.9350  0.9350  0.7600  0.6874  0.6874  0.4109  0.4109  0.4537  0.4537  0.2955
  0.3166

  free energy =  -0.951357488540E+03  energy without entropy=  -0.950010008266E+03


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




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


    POTLOK:  cpu time    0.1913: real time    0.1917
    SETDIJ:  cpu time    0.0319: real time    0.0320
     EDDAV:  cpu time    6.7070: real time    6.7145
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.9312: real time    6.9391

 eigenvalue-minimisations  :   780
 total energy-change (2. order) : 0.5823596E-05  (-0.2566342E-04)
 number of electron     767.9999883 magnetization 
 augmentation part       -9.6096537 magnetization 

  free energy =  -0.951357482717E+03  energy without entropy=  -0.950010085591E+03


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




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


    CHARGE:  cpu time    0.5103: real time    0.5110
    FORLOC:  cpu time    0.2494: real time    0.2496
    FORNL :  cpu time    1.9658: real time    1.9680
    FORCOR:  cpu time    0.4305: real time    0.4308
    FORHAR:  cpu time    0.2711: real time    0.2713
    MIXING:  cpu time    0.0194: real time    0.0195
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -951.35748272 eV

  energy  without entropy=     -950.01008559  energy(sigma->0) =     -950.90835034
 
 d Force =-0.6276711E+00[-0.687E+00,-0.568E+00]  d Energy =-0.6275023E+00-0.169E-03
 d Force =-0.5105271E+01[-0.556E+01,-0.465E+01]  d Ewald  =-0.5105227E+01-0.444E-04


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


    POTLOK:  cpu time    0.2208: real time    0.2210


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


scaling velocities: factor=    1.0328
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -951.357483  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -941.469033 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8374: real time    0.8438
    FEWALD:  cpu time    0.0354: real time    0.0355

 real space projection operators:
  total allocation   :      15848.62 KBytes
  max/ min on nodes  :       8056.12       7792.50

    ORTHCH:  cpu time    0.9099: real time    0.9113
 Prediction of Wavefunctions ALPHA= 2.236 BETA=-1.236
     LOOP+:  cpu time   33.2248: real time   33.2995


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


    POTLOK:  cpu time    0.1948: real time    0.2023
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    9.4383: real time    9.4490
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5181: real time    0.5187
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   10.1941: real time   10.2129

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) : 0.7348505E+00  (-0.3918380E-03)
 number of electron     767.9999935 magnetization 
 augmentation part       -9.6129336 magnetization 

  free energy =  -0.950622638063E+03  energy without entropy=  -0.949354185011E+03


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




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


    POTLOK:  cpu time    0.1916: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6391: real time    8.6492
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5193: real time    0.5199
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    9.4037: real time    9.4147

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.8859422E-04  (-0.1235897E-03)
 number of electron     767.9999935 magnetization 
 augmentation part       -9.6120183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0360
  2.7663  2.5355  2.2974  1.5307  1.5307  1.1806  1.1806  1.2957  1.1120  1.1120
  0.8748  0.8748  0.6528  0.6528  0.3250  0.3250  0.2962  0.3143  0.3143  0.7333
  0.5968  0.6505  0.6774

  free energy =  -0.950622726657E+03  energy without entropy=  -0.949354619114E+03


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




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


    POTLOK:  cpu time    0.1913: real time    0.1917
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.6077: real time    5.6140
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.8318: real time    5.8385

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.1208179E-04  (-0.4267723E-05)
 number of electron     767.9999935 magnetization 
 augmentation part       -9.6120183 magnetization 

  free energy =  -0.950622738739E+03  energy without entropy=  -0.949354734724E+03


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




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


    CHARGE:  cpu time    0.5200: real time    0.5206
    FORLOC:  cpu time    0.2319: real time    0.2321
    FORNL :  cpu time    1.9535: real time    1.9557
    FORCOR:  cpu time    0.4307: real time    0.4310
    FORHAR:  cpu time    0.2713: real time    0.2715
    MIXING:  cpu time    0.0220: real time    0.0220
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -950.62273874 eV

  energy  without entropy=     -949.35473472  energy(sigma->0) =     -950.20007073
 
 d Force =-0.7350852E+00[-0.794E+00,-0.676E+00]  d Energy =-0.7347440E+00-0.341E-03
 d Force =-0.5902682E+01[-0.634E+01,-0.546E+01]  d Ewald  =-0.5902649E+01-0.325E-04


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


    POTLOK:  cpu time    0.2209: real time    0.2211


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


scaling velocities: factor=    1.0386
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -950.622739  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -940.734289 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8397: real time    0.8455
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15854.69 KBytes
  max/ min on nodes  :       8048.38       7806.31

    ORTHCH:  cpu time    0.9205: real time    0.9216
 Prediction of Wavefunctions ALPHA= 2.208 BETA=-1.208
     LOOP+:  cpu time   30.9071: real time   30.9592


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


    POTLOK:  cpu time    0.1974: real time    0.2022
    SETDIJ:  cpu time    0.0349: real time    0.0349
     EDDAV:  cpu time    9.4586: real time    9.4692
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5143: real time    0.5148
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   10.2135: real time   10.2295

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.8365875E+00  (-0.4122049E-03)
 number of electron     767.9999971 magnetization 
 augmentation part       -9.6164307 magnetization 

  free energy =  -0.949786139200E+03  energy without entropy=  -0.948602269364E+03


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




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


    POTLOK:  cpu time    0.1976: real time    0.1990
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    8.5525: real time    8.5625
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5129: real time    0.5138
    MIXING:  cpu time    0.0235: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time    9.3219: real time    9.3343

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1167654E-03  (-0.1201740E-03)
 number of electron     767.9999971 magnetization 
 augmentation part       -9.6155437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0665
  2.7630  2.6226  2.5355  2.0669  1.3751  1.3751  1.3158  1.3158  1.0908  1.0908
  0.8485  0.8485  0.9521  0.9521  0.2937  0.2937  0.7603  0.6855  0.6855  0.5995
  0.5995  0.6347  0.3061  0.3258  0.3258

  free energy =  -0.949786255965E+03  energy without entropy=  -0.948602388080E+03


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




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


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.5217: real time    5.5282
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.7463: real time    5.7533

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.4868958E-05  (-0.2468173E-05)
 number of electron     767.9999971 magnetization 
 augmentation part       -9.6155437 magnetization 

  free energy =  -0.949786260834E+03  energy without entropy=  -0.948602280446E+03


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




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


    CHARGE:  cpu time    0.5257: real time    0.5264
    FORLOC:  cpu time    0.2468: real time    0.2469
    FORNL :  cpu time    1.9685: real time    1.9707
    FORCOR:  cpu time    0.4307: real time    0.4310
    FORHAR:  cpu time    0.2703: real time    0.2705
    MIXING:  cpu time    0.0248: real time    0.0248
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -949.78626083 eV

  energy  without entropy=     -948.60228045  energy(sigma->0) =     -949.39160070
 
 d Force =-0.8368495E+00[-0.895E+00,-0.779E+00]  d Energy =-0.8364779E+00-0.372E-03
 d Force =-0.6633998E+01[-0.706E+01,-0.621E+01]  d Ewald  =-0.6633982E+01-0.161E-04


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    1.0442
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -949.786261  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -939.897811 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8394: real time    0.8443
    FEWALD:  cpu time    0.0355: real time    0.0356

 real space projection operators:
  total allocation   :      15858.06 KBytes
  max/ min on nodes  :       8039.69       7818.38

    ORTHCH:  cpu time    0.9102: real time    0.9112
 Prediction of Wavefunctions ALPHA= 2.187 BETA=-1.188
     LOOP+:  cpu time   30.8035: real time   30.8558


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


    POTLOK:  cpu time    0.1973: real time    0.2017
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    8.9016: real time    8.9140
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5194: real time    0.5201
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    9.6616: real time    9.6791

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.9305595E+00  (-0.3880797E-03)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6211914 magnetization 

  free energy =  -0.948855696456E+03  energy without entropy=  -0.947757782434E+03


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




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


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6869: real time    8.6992
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    8.9113: real time    8.9241

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.4158306E-04  (-0.9911690E-04)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6211914 magnetization 

  free energy =  -0.948855738039E+03  energy without entropy=  -0.947757596981E+03


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




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


    CHARGE:  cpu time    0.5198: real time    0.5205
    FORLOC:  cpu time    0.2290: real time    0.2293
    FORNL :  cpu time    1.9411: real time    1.9441
    FORCOR:  cpu time    0.4298: real time    0.4301
    FORHAR:  cpu time    0.2696: real time    0.2702
    MIXING:  cpu time    0.0263: real time    0.0263
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -948.85573804 eV

  energy  without entropy=     -947.75759698  energy(sigma->0) =     -948.48969102
 
 d Force =-0.9309660E+00[-0.988E+00,-0.874E+00]  d Energy =-0.9305228E+00-0.443E-03
 d Force =-0.7285983E+01[-0.769E+01,-0.688E+01]  d Ewald  =-0.7285990E+01 0.787E-05


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    1.0494
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -948.855738  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -938.967288 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8410: real time    0.8481
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15866.44 KBytes
  max/ min on nodes  :       8033.69       7832.75

    ORTHCH:  cpu time    0.9085: real time    0.9095
 Prediction of Wavefunctions ALPHA= 2.173 BETA=-1.173
     LOOP+:  cpu time   24.0318: real time   24.0802


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


    POTLOK:  cpu time    0.2002: real time    0.2025
    SETDIJ:  cpu time    0.0349: real time    0.0349
     EDDAV:  cpu time    6.9400: real time    6.9480
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5243: real time    0.5249
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    7.7082: real time    7.7192

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.1014326E+01  (-0.3469133E-03)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6248074 magnetization 

  free energy =  -0.947841370514E+03  energy without entropy=  -0.946829240981E+03


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




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


    POTLOK:  cpu time    0.1936: real time    0.1943
    SETDIJ:  cpu time    0.0324: real time    0.0324
     EDDAV:  cpu time    9.1487: real time    9.1592
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    9.3755: real time    9.3868

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.6496657E-04  (-0.7621450E-04)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6248074 magnetization 

  free energy =  -0.947841435481E+03  energy without entropy=  -0.946829344926E+03


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




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


    CHARGE:  cpu time    0.5153: real time    0.5160
    FORLOC:  cpu time    0.2293: real time    0.2294
    FORNL :  cpu time    1.9269: real time    1.9292
    FORCOR:  cpu time    0.4298: real time    0.4301
    FORHAR:  cpu time    0.2701: real time    0.2703
    MIXING:  cpu time    0.0283: real time    0.0284
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -947.84143548 eV

  energy  without entropy=     -946.82934493  energy(sigma->0) =     -947.50407196
 
 d Force =-0.1014900E+01[-0.107E+01,-0.960E+00]  d Energy =-0.1014303E+01-0.597E-03
 d Force =-0.7843482E+01[-0.823E+01,-0.746E+01]  d Ewald  =-0.7843517E+01 0.353E-04


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


    POTLOK:  cpu time    0.2212: real time    0.2214


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


scaling velocities: factor=    1.0540
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -947.841435  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -937.952985 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8377: real time    0.8432
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15876.12 KBytes
  max/ min on nodes  :       8027.00       7849.12

    ORTHCH:  cpu time    0.9017: real time    0.9028
 Prediction of Wavefunctions ALPHA= 2.160 BETA=-1.161
     LOOP+:  cpu time   22.5211: real time   22.5597


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


    POTLOK:  cpu time    0.1966: real time    0.2013
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    7.1791: real time    7.1879
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5155: real time    0.5162
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    7.9348: real time    7.9489

 eigenvalue-minimisations  :   852
 total energy-change (2. order) : 0.1084904E+01  (-0.3049039E-03)
 number of electron     768.0000004 magnetization 
 augmentation part       -9.6279284 magnetization 

  free energy =  -0.946756466364E+03  energy without entropy=  -0.945829216504E+03


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




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


    POTLOK:  cpu time    0.1985: real time    0.2045
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.7628: real time    8.7731
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    8.9967: real time    9.0130

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.9525504E-04  (-0.8847725E-04)
 number of electron     768.0000004 magnetization 
 augmentation part       -9.6279284 magnetization 

  free energy =  -0.946756561619E+03  energy without entropy=  -0.945829250259E+03


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




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


    CHARGE:  cpu time    0.5292: real time    0.5299
    FORLOC:  cpu time    0.2258: real time    0.2294
    FORNL :  cpu time    1.9457: real time    1.9480
    FORCOR:  cpu time    0.4307: real time    0.4310
    FORHAR:  cpu time    0.2701: real time    0.2702
    MIXING:  cpu time    0.0299: real time    0.0299
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.75656162 eV

  energy  without entropy=     -945.82925026  energy(sigma->0) =     -946.44745783
 
 d Force =-0.1085599E+01[-0.114E+01,-0.103E+01]  d Energy =-0.1084874E+01-0.726E-03
 d Force =-0.8289855E+01[-0.865E+01,-0.793E+01]  d Ewald  =-0.8289920E+01 0.650E-04


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


    POTLOK:  cpu time    0.2219: real time    0.2221


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


scaling velocities: factor=    1.0580
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.756562  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.868112 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8397: real time    0.8457
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15874.94 KBytes
  max/ min on nodes  :       8017.12       7857.81

    ORTHCH:  cpu time    0.9127: real time    0.9138
 Prediction of Wavefunctions ALPHA= 2.149 BETA=-1.150
     LOOP+:  cpu time   22.4054: real time   22.4546


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


    POTLOK:  cpu time    0.1982: real time    0.2009
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    7.7095: real time    7.7184
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5231: real time    0.5237
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    8.4744: real time    8.4866

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1138838E+01  (-0.2930889E-03)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6326511 magnetization 

  free energy =  -0.945617628457E+03  energy without entropy=  -0.944772584754E+03


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




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


    POTLOK:  cpu time    0.2018: real time    0.2022
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    8.6914: real time    8.7026
       DOS:  cpu time    0.0011: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    8.9263: real time    8.9378

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.6011079E-04  (-0.9723623E-04)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6326511 magnetization 

  free energy =  -0.945617688568E+03  energy without entropy=  -0.944772420983E+03


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




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


    CHARGE:  cpu time    0.5192: real time    0.5198
    FORLOC:  cpu time    0.2291: real time    0.2292
    FORNL :  cpu time    1.9526: real time    1.9547
    FORCOR:  cpu time    0.4301: real time    0.4304
    FORHAR:  cpu time    0.2702: real time    0.2704
    MIXING:  cpu time    0.0323: real time    0.0323
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.61768857 eV

  energy  without entropy=     -944.77242098  energy(sigma->0) =     -945.33593271
 
 d Force =-0.1139185E+01[-0.119E+01,-0.109E+01]  d Energy =-0.1138873E+01-0.312E-03
 d Force =-0.8607191E+01[-0.894E+01,-0.827E+01]  d Ewald  =-0.8607291E+01 0.100E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    1.0609
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.617689  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.729238 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8414: real time    0.8473
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15879.50 KBytes
  max/ min on nodes  :       8012.62       7866.88

    ORTHCH:  cpu time    0.9244: real time    0.9255
 Prediction of Wavefunctions ALPHA= 2.137 BETA=-1.140
     LOOP+:  cpu time   22.8889: real time   22.9283


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


    POTLOK:  cpu time    0.3503: real time    0.4049
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    9.3899: real time    9.4003
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5127: real time    0.5132
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   10.2965: real time   10.3621

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1172252E+01  (-0.3101837E-03)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6361554 magnetization 

  free energy =  -0.944445376004E+03  energy without entropy=  -0.943678140813E+03


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




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


    POTLOK:  cpu time    0.1978: real time    0.2086
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    8.6577: real time    8.6683
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5191: real time    0.5197
    MIXING:  cpu time    0.0351: real time    0.0352
    --------------------------------------------
      LOOP:  cpu time    9.4452: real time    9.4672

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.5470833E-04  (-0.1587831E-03)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6353343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0237
  2.7595  2.6412  2.5378  2.3700  1.6134  1.6134  1.2140  1.2140  1.2350  0.9700
  0.9700  0.7406  0.7406  0.3305  0.3305  0.8859  0.8859  0.9554  0.9554  0.9621
  0.6053  0.6053  0.7602  0.6578  0.6578  0.6231  0.5097  0.3206  0.3155  0.3765
  0.3765

  free energy =  -0.944445430713E+03  energy without entropy=  -0.943678188586E+03


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




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


    POTLOK:  cpu time    0.1920: real time    0.1924
    SETDIJ:  cpu time    0.0319: real time    0.0320
     EDDAV:  cpu time    5.7608: real time    5.7676
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9856: real time    5.9928

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.5620663E-05  (-0.3806801E-05)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6353343 magnetization 

  free energy =  -0.944445425092E+03  energy without entropy=  -0.943678194194E+03


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




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


    CHARGE:  cpu time    0.5079: real time    0.5168
    FORLOC:  cpu time    0.2470: real time    0.2471
    FORNL :  cpu time    1.9716: real time    1.9741
    FORCOR:  cpu time    0.4309: real time    0.4313
    FORHAR:  cpu time    0.2713: real time    0.2715
    MIXING:  cpu time    0.0371: real time    0.0371
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -944.44542509 eV

  energy  without entropy=     -943.67819419  energy(sigma->0) =     -944.18968146
 
 d Force =-0.1172237E+01[-0.122E+01,-0.113E+01]  d Energy =-0.1172263E+01 0.261E-04
 d Force =-0.8777384E+01[-0.909E+01,-0.847E+01]  d Ewald  =-0.8777518E+01 0.134E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    1.0628
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -944.445425  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -934.556975 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8369: real time    0.8431
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15883.19 KBytes
  max/ min on nodes  :       8009.94       7873.25

    ORTHCH:  cpu time    0.9232: real time    0.9242
 Prediction of Wavefunctions ALPHA= 2.127 BETA=-1.130
     LOOP+:  cpu time   31.2434: real time   31.3673


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


    POTLOK:  cpu time    0.2006: real time    0.2032
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    9.9434: real time    9.9588
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5139: real time    0.5145
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   10.7016: real time   10.7202

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1181803E+01  (-0.2944416E-03)
 number of electron     767.9999992 magnetization 
 augmentation part       -9.6402756 magnetization 

  free energy =  -0.943263628202E+03  energy without entropy=  -0.942569638524E+03


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




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


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0320
     EDDAV:  cpu time    8.6525: real time    8.6635
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    8.8770: real time    8.8884

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1702796E-05  (-0.8005608E-04)
 number of electron     767.9999992 magnetization 
 augmentation part       -9.6402756 magnetization 

  free energy =  -0.943263629905E+03  energy without entropy=  -0.942569474588E+03


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




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


    CHARGE:  cpu time    0.5162: real time    0.5169
    FORLOC:  cpu time    0.2291: real time    0.2292
    FORNL :  cpu time    1.9423: real time    1.9445
    FORCOR:  cpu time    0.4309: real time    0.4313
    FORHAR:  cpu time    0.2714: real time    0.2716
    MIXING:  cpu time    0.0395: real time    0.0395
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -943.26362991 eV

  energy  without entropy=     -942.56947459  energy(sigma->0) =     -943.03224480
 
 d Force =-0.1181669E+01[-0.122E+01,-0.114E+01]  d Energy =-0.1181795E+01 0.126E-03
 d Force =-0.8782883E+01[-0.907E+01,-0.850E+01]  d Ewald  =-0.8783049E+01 0.166E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    1.0632
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -943.263630  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -933.375180 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8360: real time    0.8419
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15888.75 KBytes
  max/ min on nodes  :       8004.81       7883.94

    ORTHCH:  cpu time    0.9152: real time    0.9163
 Prediction of Wavefunctions ALPHA= 2.116 BETA=-1.120
     LOOP+:  cpu time   25.0480: real time   25.0935


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


    POTLOK:  cpu time    0.1958: real time    0.2047
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    9.9925: real time   10.0074
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5142: real time    0.5148
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   10.7464: real time   10.7708

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1164020E+01  (-0.3082987E-03)
 number of electron     767.9999991 magnetization 
 augmentation part       -9.6446867 magnetization 

  free energy =  -0.942099608464E+03  energy without entropy=  -0.941473183087E+03


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




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


    POTLOK:  cpu time    0.1919: real time    0.1923
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7636: real time    8.7735
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5160: real time    0.5166
    MIXING:  cpu time    0.0421: real time    0.0421
    --------------------------------------------
      LOOP:  cpu time    9.5464: real time    9.5573

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1271537E-03  (-0.1147716E-03)
 number of electron     767.9999991 magnetization 
 augmentation part       -9.6439118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0676
  2.7554  2.6505  2.5635  2.4367  2.3557  1.5596  1.5596  1.2450  1.2450  1.0452
  1.0452  1.2204  1.1261  0.7744  0.7744  0.8553  0.8553  0.9323  0.9323  0.9399
  0.5507  0.5507  0.7274  0.7274  0.7131  0.6571  0.6571  0.4765  0.4765  0.6021
  0.3081  0.3110  0.3352  0.3352

  free energy =  -0.942099735618E+03  energy without entropy=  -0.941473280904E+03


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




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


    POTLOK:  cpu time    0.1982: real time    0.1999
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.5488: real time    5.5556
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.7824: real time    5.7910

 eigenvalue-minimisations  :   588
 total energy-change (2. order) :-0.2368829E-04  (-0.2564310E-05)
 number of electron     767.9999991 magnetization 
 augmentation part       -9.6439118 magnetization 

  free energy =  -0.942099759306E+03  energy without entropy=  -0.941473395091E+03


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




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


    CHARGE:  cpu time    0.5153: real time    0.5159
    FORLOC:  cpu time    0.2291: real time    0.2292
    FORNL :  cpu time    1.9422: real time    1.9444
    FORCOR:  cpu time    0.4313: real time    0.4316
    FORHAR:  cpu time    0.2713: real time    0.2715
    MIXING:  cpu time    0.0444: real time    0.0444
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -942.09975931 eV

  energy  without entropy=     -941.47339509  energy(sigma->0) =     -941.89097123
 
 d Force =-0.1163962E+01[-0.120E+01,-0.113E+01]  d Energy =-0.1163871E+01-0.915E-04
 d Force =-0.8609512E+01[-0.887E+01,-0.835E+01]  d Ewald  =-0.8609700E+01 0.188E-03


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


    POTLOK:  cpu time    0.2211: real time    0.2215


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


scaling velocities: factor=    1.0621
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -942.099759  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -932.211309 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8378: real time    0.8448
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15889.31 KBytes
  max/ min on nodes  :       8000.31       7889.00

    ORTHCH:  cpu time    0.9162: real time    0.9172
 Prediction of Wavefunctions ALPHA= 2.103 BETA=-1.108
     LOOP+:  cpu time   31.5508: real time   31.6114


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


    POTLOK:  cpu time    0.2088: real time    0.2234
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.6554: real time   10.6674
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5162: real time    0.5168
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.4245: real time   11.4516

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1116475E+01  (-0.3440328E-03)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6499132 magnetization 

  free energy =  -0.940983260311E+03  energy without entropy=  -0.940419306735E+03


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




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


    POTLOK:  cpu time    0.1924: real time    0.1927
    SETDIJ:  cpu time    0.0318: real time    0.0318
     EDDAV:  cpu time    8.6440: real time    8.6533
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5157: real time    0.5163
    MIXING:  cpu time    0.0473: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.4322: real time    9.4425

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) : 0.2504741E-04  (-0.1087841E-03)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6491500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0853
  2.7476  2.6807  2.5647  2.5103  2.3302  2.3302  1.5362  1.5362  1.1400  1.1400
  0.8767  0.8767  1.1774  1.1774  1.1209  0.5499  0.5499  0.8614  0.8614  0.9504
  0.8979  0.8979  0.6879  0.6879  0.3088  0.3088  0.3253  0.3253  0.4780  0.4780
  0.6956  0.6956  0.7345  0.7345  0.6478  0.6478

  free energy =  -0.940983235263E+03  energy without entropy=  -0.940419209614E+03


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




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


    POTLOK:  cpu time    0.1911: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.5358: real time    5.5419
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.7597: real time    5.7665

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.1048984E-04  (-0.1531785E-05)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6491500 magnetization 

  free energy =  -0.940983224774E+03  energy without entropy=  -0.940419175195E+03


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




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


    CHARGE:  cpu time    0.5166: real time    0.5172
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9598: real time    1.9622
    FORCOR:  cpu time    0.4325: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0498: real time    0.0499
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.98322477 eV

  energy  without entropy=     -940.41917520  energy(sigma->0) =     -940.79520825
 
 d Force =-0.1116765E+01[-0.115E+01,-0.108E+01]  d Energy =-0.1116535E+01-0.230E-03
 d Force =-0.8249404E+01[-0.849E+01,-0.801E+01]  d Ewald  =-0.8249609E+01 0.204E-03


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


    POTLOK:  cpu time    0.2217: real time    0.2219


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


scaling velocities: factor=    1.0594
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -940.983225  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -931.094775 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.8371: real time    0.8430
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15882.88 KBytes
  max/ min on nodes  :       7993.19       7889.69

    ORTHCH:  cpu time    0.9218: real time    0.9228
 Prediction of Wavefunctions ALPHA= 2.088 BETA=-1.095
     LOOP+:  cpu time   32.1249: real time   32.1850


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


    POTLOK:  cpu time    0.1955: real time    0.2037
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.8825: real time   10.8987
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5163: real time    0.5169
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.6386: real time   11.6635

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) : 0.1039420E+01  (-0.3780095E-03)
 number of electron     767.9999991 magnetization 
 augmentation part       -9.6545377 magnetization 

  free energy =  -0.939943815086E+03  energy without entropy=  -0.939436554461E+03


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




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


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6607: real time    8.6707
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5139: real time    0.5145
    MIXING:  cpu time    0.0531: real time    0.0532
    --------------------------------------------
      LOOP:  cpu time    9.4522: real time    9.4633

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1054450E-03  (-0.7722979E-04)
 number of electron     767.9999991 magnetization 
 augmentation part       -9.6537444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0793
  2.7447  2.6908  2.5567  2.4780  2.3672  2.3672  1.6032  1.6032  1.1516  1.1516
  1.1440  1.1440  1.1141  0.8956  0.8956  0.5991  0.5991  0.8115  0.8115  0.9006
  0.9006  0.9496  0.8883  0.8883  0.7106  0.7106  0.5264  0.5264  0.3173  0.3173
  0.3228  0.3228  0.6896  0.6896  0.5209  0.6541  0.7160  0.7340

  free energy =  -0.939943920531E+03  energy without entropy=  -0.939436727455E+03


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




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


    POTLOK:  cpu time    0.1978: real time    0.2028
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    5.5320: real time    5.5386
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.7652: real time    5.7768

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.5266509E-05  (-0.1794411E-05)
 number of electron     767.9999991 magnetization 
 augmentation part       -9.6537444 magnetization 

  free energy =  -0.939943915264E+03  energy without entropy=  -0.939436621945E+03


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




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


    CHARGE:  cpu time    0.5205: real time    0.5214
    FORLOC:  cpu time    0.2615: real time    0.2616
    FORNL :  cpu time    1.9896: real time    1.9918
    FORCOR:  cpu time    0.4513: real time    0.4518
    FORHAR:  cpu time    0.2908: real time    0.2910
    MIXING:  cpu time    0.0577: real time    0.0578
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -939.94391526 eV

  energy  without entropy=     -939.43662194  energy(sigma->0) =     -939.77481749
 
 d Force =-0.1039592E+01[-0.107E+01,-0.101E+01]  d Energy =-0.1039310E+01-0.282E-03
 d Force =-0.7705322E+01[-0.793E+01,-0.748E+01]  d Ewald  =-0.7705528E+01 0.206E-03


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


    POTLOK:  cpu time    0.2236: real time    0.2239


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


scaling velocities: factor=    1.0550
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -939.943915  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -930.055465 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.8386: real time    0.8445
    FEWALD:  cpu time    0.0358: real time    0.0358

 real space projection operators:
  total allocation   :      15885.94 KBytes
  max/ min on nodes  :       7991.38       7894.56

    ORTHCH:  cpu time    0.9159: real time    0.9172
 Prediction of Wavefunctions ALPHA= 2.072 BETA=-1.080
     LOOP+:  cpu time   32.4762: real time   32.5449


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


    POTLOK:  cpu time    0.2483: real time    0.2513
    SETDIJ:  cpu time    0.0351: real time    0.0351
     EDDAV:  cpu time   10.9256: real time   10.9409
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5212: real time    0.5219
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   11.7403: real time   11.7594

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) : 0.9343697E+00  (-0.4360881E-03)
 number of electron     767.9999989 magnetization 
 augmentation part       -9.6586245 magnetization 

  free energy =  -0.939009550825E+03  energy without entropy=  -0.938553092712E+03


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




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


    POTLOK:  cpu time    0.1952: real time    0.1958
    SETDIJ:  cpu time    0.0322: real time    0.0323
     EDDAV:  cpu time    8.9143: real time    8.9267
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.1426: real time    9.1556

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.6012033E-04  (-0.7277076E-04)
 number of electron     767.9999989 magnetization 
 augmentation part       -9.6586245 magnetization 

  free energy =  -0.939009610946E+03  energy without entropy=  -0.938553135406E+03


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




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


    CHARGE:  cpu time    0.5212: real time    0.5219
    FORLOC:  cpu time    0.2384: real time    0.2385
    FORNL :  cpu time    1.9646: real time    1.9673
    FORCOR:  cpu time    0.4368: real time    0.4371
    FORHAR:  cpu time    0.2754: real time    0.2756
    MIXING:  cpu time    0.0511: real time    0.0511
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -939.00961095 eV

  energy  without entropy=     -938.55313541  energy(sigma->0) =     -938.85745243
 
 d Force =-0.9345419E+00[-0.964E+00,-0.905E+00]  d Energy =-0.9343043E+00-0.238E-03
 d Force =-0.6993784E+01[-0.722E+01,-0.677E+01]  d Ewald  =-0.6993985E+01 0.200E-03


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


    POTLOK:  cpu time    0.2254: real time    0.2257


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


scaling velocities: factor=    1.0492
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -939.009611  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -929.121161 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.8430: real time    0.8489
    FEWALD:  cpu time    0.0358: real time    0.0359

 real space projection operators:
  total allocation   :      15888.00 KBytes
  max/ min on nodes  :       7988.12       7899.88

    ORTHCH:  cpu time    0.9169: real time    0.9181
 Prediction of Wavefunctions ALPHA= 2.055 BETA=-1.064
     LOOP+:  cpu time   26.4235: real time   26.4713


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


    POTLOK:  cpu time    0.2005: real time    0.2030
    SETDIJ:  cpu time    0.0349: real time    0.0349
     EDDAV:  cpu time    9.9420: real time    9.9558
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5176: real time    0.5183
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   10.7046: real time   10.7217

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) : 0.8064687E+00  (-0.4937056E-03)
 number of electron     767.9999985 magnetization 
 augmentation part       -9.6625276 magnetization 

  free energy =  -0.938203082130E+03  energy without entropy=  -0.937792050338E+03


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1924: real time    0.1928
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.3073: real time    9.3203
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5159: real time    0.5166
    MIXING:  cpu time    0.0473: real time    0.0473
    --------------------------------------------
      LOOP:  cpu time   10.0957: real time   10.1099

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.4114501E-04  (-0.1050047E-03)
 number of electron     767.9999985 magnetization 
 augmentation part       -9.6621164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0656
  2.6698  2.5619  2.4060  2.4060  2.4903  1.4100  1.4100  1.5106  1.5106  0.2933
  0.2933  0.5749  0.5749  1.0232  1.0232  1.1134  1.1134  1.1145  1.1145  0.8242
  0.8242  0.3168  0.3666  0.8046  0.8046  0.7040  0.7040  0.5753  0.5753  0.5052
  0.8607  0.8607  0.9325  0.6674  0.7113  0.7113

  free energy =  -0.938203123275E+03  energy without entropy=  -0.937792103650E+03


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1924
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7428: real time    5.7509
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9677: real time    5.9763

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1183969E-05  (-0.1555454E-05)
 number of electron     767.9999985 magnetization 
 augmentation part       -9.6621164 magnetization 

  free energy =  -0.938203124459E+03  energy without entropy=  -0.937792132341E+03


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




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


    CHARGE:  cpu time    0.5139: real time    0.5146
    FORLOC:  cpu time    0.2469: real time    0.2471
    FORNL :  cpu time    1.9500: real time    1.9531
    FORCOR:  cpu time    0.4318: real time    0.4321
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0497: real time    0.0498
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -938.20312446 eV

  energy  without entropy=     -937.79213234  energy(sigma->0) =     -938.06612709
 
 d Force =-0.8065252E+00[-0.836E+00,-0.777E+00]  d Energy =-0.8064865E+00-0.387E-04
 d Force =-0.6145966E+01[-0.637E+01,-0.592E+01]  d Ewald  =-0.6146156E+01 0.190E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2216


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


scaling velocities: factor=    1.0422
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -938.203124  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -928.314674 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.8410: real time    0.8474
    FEWALD:  cpu time    0.0355: real time    0.0356

 real space projection operators:
  total allocation   :      15891.19 KBytes
  max/ min on nodes  :       7986.81       7904.38

    ORTHCH:  cpu time    0.9111: real time    0.9124
 Prediction of Wavefunctions ALPHA= 2.037 BETA=-1.047
     LOOP+:  cpu time   32.2832: real time   32.3410


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


    POTLOK:  cpu time    0.2273: real time    0.2296
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time   10.9336: real time   10.9503
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5144: real time    0.5150
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.7195: real time   11.7391

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) : 0.6638819E+00  (-0.6474407E-03)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6659880 magnetization 

  free energy =  -0.937539241380E+03  energy without entropy=  -0.937168382755E+03


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6066: real time    8.6181
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5143: real time    0.5149
    MIXING:  cpu time    0.0531: real time    0.0532
    --------------------------------------------
      LOOP:  cpu time    9.3984: real time    9.4110

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1151525E-03  (-0.1210522E-03)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6662623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0725
  2.7107  2.5245  2.4738  2.4738  2.1625  2.1625  1.6004  1.0355  1.0355  1.3017
  1.3017  1.2334  1.2334  0.2993  0.2993  0.5700  0.5700  0.8453  0.8453  0.3338
  0.3157  0.9934  0.9934  0.7108  0.7108  1.0386  1.0386  0.9675  0.9675  0.4451
  0.6146  0.6146  0.8280  0.8280  0.5822  0.7405  0.6756  0.6756

  free energy =  -0.937539356532E+03  energy without entropy=  -0.937168499935E+03


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7370: real time    5.7446
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9614: real time    5.9694

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2812038E-05  (-0.1403009E-05)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6662623 magnetization 

  free energy =  -0.937539359344E+03  energy without entropy=  -0.937168471898E+03


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




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


    CHARGE:  cpu time    0.5141: real time    0.5147
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9407: real time    1.9430
    FORCOR:  cpu time    0.4318: real time    0.4321
    FORHAR:  cpu time    0.2723: real time    0.2724
    MIXING:  cpu time    0.0562: real time    0.0563
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -937.53935934 eV

  energy  without entropy=     -937.16847190  energy(sigma->0) =     -937.41573020
 
 d Force =-0.6636677E+00[-0.695E+00,-0.633E+00]  d Energy =-0.6637651E+00 0.974E-04
 d Force =-0.5209264E+01[-0.545E+01,-0.497E+01]  d Ewald  =-0.5209437E+01 0.174E-03


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


    POTLOK:  cpu time    0.2185: real time    0.2227


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


scaling velocities: factor=    1.0345
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -937.539359  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -927.650909 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.8380: real time    0.8438
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15893.88 KBytes
  max/ min on nodes  :       7987.19       7906.69

    ORTHCH:  cpu time    0.9127: real time    0.9137
 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.030
     LOOP+:  cpu time   32.5607: real time   32.6198


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2119
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.9291: real time   10.9410
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5166: real time    0.5172
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.6999: real time   11.7144

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.5159316E+00  (-0.7309404E-03)
 number of electron     767.9999980 magnetization 
 augmentation part       -9.6707534 magnetization 

  free energy =  -0.937023424939E+03  energy without entropy=  -0.936687396696E+03


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6502: real time    8.7146
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    8.8744: real time    8.9392

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.5887988E-04  (-0.8547431E-04)
 number of electron     767.9999980 magnetization 
 augmentation part       -9.6707534 magnetization 

  free energy =  -0.937023483819E+03  energy without entropy=  -0.936687514726E+03


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




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


    CHARGE:  cpu time    0.5177: real time    0.5183
    FORLOC:  cpu time    0.2299: real time    0.2300
    FORNL :  cpu time    1.9497: real time    1.9524
    FORCOR:  cpu time    0.4319: real time    0.4322
    FORHAR:  cpu time    0.2723: real time    0.2724
    MIXING:  cpu time    0.0503: real time    0.0504
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -937.02348382 eV

  energy  without entropy=     -936.68751473  energy(sigma->0) =     -936.91149412
 
 d Force =-0.5159016E+00[-0.551E+00,-0.481E+00]  d Energy =-0.5158755E+00-0.260E-04
 d Force =-0.4240981E+01[-0.451E+01,-0.397E+01]  d Ewald  =-0.4241147E+01 0.166E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    1.0266
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -937.023484  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -927.135034 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8408: real time    0.8464
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15895.44 KBytes
  max/ min on nodes  :       7985.75       7909.69

    ORTHCH:  cpu time    0.9124: real time    0.9135
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.013
     LOOP+:  cpu time   26.0675: real time   26.1625


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1944: real time    0.2034
    SETDIJ:  cpu time    0.0344: real time    0.0345
     EDDAV:  cpu time    8.4304: real time    8.4410
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5153: real time    0.5159
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    9.1841: real time    9.2043

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.3733943E+00  (-0.7753342E-03)
 number of electron     767.9999980 magnetization 
 augmentation part       -9.6742257 magnetization 

  free energy =  -0.936650030615E+03  energy without entropy=  -0.936344130699E+03


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.1561: real time    9.1673
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.3805: real time    9.3920

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.7100666E-04  (-0.7559948E-04)
 number of electron     767.9999980 magnetization 
 augmentation part       -9.6742257 magnetization 

  free energy =  -0.936650101622E+03  energy without entropy=  -0.936344237562E+03


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




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


    CHARGE:  cpu time    0.5169: real time    0.5176
    FORLOC:  cpu time    0.2298: real time    0.2300
    FORNL :  cpu time    1.9353: real time    1.9380
    FORCOR:  cpu time    0.4325: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0469: real time    0.0470
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.65010162 eV

  energy  without entropy=     -936.34423756  energy(sigma->0) =     -936.54814694
 
 d Force =-0.3734984E+00[-0.414E+00,-0.333E+00]  d Energy =-0.3733822E+00-0.116E-03
 d Force =-0.3301613E+01[-0.361E+01,-0.300E+01]  d Ewald  =-0.3301785E+01 0.172E-03


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


    POTLOK:  cpu time    0.2222: real time    0.2224


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


scaling velocities: factor=    1.0192
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.650102  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.761652 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8397: real time    0.8457
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15895.69 KBytes
  max/ min on nodes  :       7983.31       7912.38

    ORTHCH:  cpu time    0.9154: real time    0.9164
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.998
     LOOP+:  cpu time   24.0430: real time   24.0938


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1955: real time    0.2025
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.3379: real time   10.3545
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5155: real time    0.5161
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.0931: real time   11.1174

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.2455850E+00  (-0.9335426E-03)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6770004 magnetization 

  free energy =  -0.936404445650E+03  energy without entropy=  -0.936124106007E+03


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1979: real time    0.1992
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.5908: real time    8.6008
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5160: real time    0.5166
    MIXING:  cpu time    0.0502: real time    0.0502
    --------------------------------------------
      LOOP:  cpu time    9.3903: real time    9.4023

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1362999E-03  (-0.1327238E-03)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6769012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1060
  2.6505  2.4856  2.4856  2.5838  2.5450  2.2509  1.4675  1.4675  1.4014  1.2982
  1.2982  0.1774  0.9264  0.9264  0.5124  0.5124  0.3281  0.3281  0.7223  0.7223
  1.0382  1.0382  1.0569  1.0569  0.4246  0.4246  0.6794  0.6794  0.8672  0.8672
  0.8112  0.8112  0.9535  0.9141  0.7544  0.7544  0.7015

  free energy =  -0.936404581950E+03  energy without entropy=  -0.936124193227E+03


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0318: real time    0.0319
     EDDAV:  cpu time    5.7383: real time    5.7450
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9627: real time    5.9698

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2444987E-05  (-0.3586308E-05)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6769012 magnetization 

  free energy =  -0.936404584395E+03  energy without entropy=  -0.936124243831E+03


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




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


    CHARGE:  cpu time    0.5145: real time    0.5152
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9538: real time    1.9561
    FORCOR:  cpu time    0.4325: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0528: real time    0.0529
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.40458440 eV

  energy  without entropy=     -936.12424383  energy(sigma->0) =     -936.31113754
 
 d Force =-0.2458952E+00[-0.294E+00,-0.198E+00]  d Energy =-0.2455172E+00-0.378E-03
 d Force =-0.2446343E+01[-0.279E+01,-0.210E+01]  d Ewald  =-0.2446532E+01 0.188E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    1.0126
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.404584  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.516134 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8381: real time    0.8442
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15893.31 KBytes
  max/ min on nodes  :       7980.69       7912.62

    ORTHCH:  cpu time    0.9144: real time    0.9155
 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.986
     LOOP+:  cpu time   31.9434: real time   32.0027


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1955: real time    0.2041
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    9.5772: real time    9.5946
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5153: real time    0.5160
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   10.3322: real time   10.3590

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1390966E+00  (-0.9940107E-03)
 number of electron     767.9999984 magnetization 
 augmentation part       -9.6792565 magnetization 

  free energy =  -0.936265485354E+03  energy without entropy=  -0.936006703534E+03


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2381: real time    0.2457
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.6701: real time    8.6865
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5138: real time    0.5144
    MIXING:  cpu time    0.0567: real time    0.0568
    --------------------------------------------
      LOOP:  cpu time    9.5142: real time    9.5388

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.7719220E-04  (-0.1170019E-03)
 number of electron     767.9999984 magnetization 
 augmentation part       -9.6798322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0874
  2.6343  2.5939  2.4839  2.4371  2.4371  2.2300  1.9393  1.4939  1.4939  1.3142
  1.3142  0.1312  0.1312  0.5492  0.5492  0.9677  0.9677  1.1473  1.1473  0.7063
  0.7063  0.3314  0.3314  1.0795  0.9905  0.9905  0.4020  0.8083  0.8083  0.5534
  0.5534  0.6881  0.6881  0.8149  0.8149  0.9008  0.7532  0.7532  0.7706

  free energy =  -0.936265562547E+03  energy without entropy=  -0.936006813385E+03


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0318: real time    0.0318
     EDDAV:  cpu time    5.7508: real time    5.7596
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9751: real time    5.9844

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1475081E-04  (-0.1703000E-05)
 number of electron     767.9999984 magnetization 
 augmentation part       -9.6798322 magnetization 

  free energy =  -0.936265577297E+03  energy without entropy=  -0.936006842338E+03


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




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


    CHARGE:  cpu time    0.5154: real time    0.5161
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9633: real time    1.9659
    FORCOR:  cpu time    0.4321: real time    0.4325
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0503: real time    0.0504
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.26557730 eV

  energy  without entropy=     -936.00684234  energy(sigma->0) =     -936.17933231
 
 d Force =-0.1402535E+00[-0.196E+00,-0.847E-01]  d Energy =-0.1390071E+00-0.125E-02
 d Force =-0.1717340E+01[-0.211E+01,-0.133E+01]  d Ewald  =-0.1717553E+01 0.213E-03


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


    POTLOK:  cpu time    0.2217: real time    0.2220


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


scaling velocities: factor=    1.0072
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.265577  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.377127 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8409: real time    0.8469
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15891.88 KBytes
  max/ min on nodes  :       7979.50       7912.38

    ORTHCH:  cpu time    0.9074: real time    0.9085
 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.976
     LOOP+:  cpu time   31.3217: real time   31.3985


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1956: real time    0.2020
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.0705: real time   10.0880
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5130: real time    0.5137
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   10.8231: real time   10.8478

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.5823917E-01  (-0.1078590E-02)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6821346 magnetization 

  free energy =  -0.936207323372E+03  energy without entropy=  -0.935966251364E+03


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2072: real time    0.2112
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    9.0684: real time    9.0810
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5177: real time    0.5185
    MIXING:  cpu time    0.0474: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.8761: real time    9.8935

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.1479432E-04  (-0.1646055E-03)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6824253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1230
  2.6002  2.4221  2.4088  2.4088  2.3128  0.4824  1.9630  1.9630  1.5255  1.5255
  1.2784  1.2784  1.2753  1.2753  0.2187  0.4038  0.4038  0.9122  0.9122  0.5019
  0.5019  0.4076  1.0583  1.0583  0.8216  0.8216  0.6533  0.6533  0.7336  0.7336
  0.5769  1.0386  0.9008  0.9008  0.7480  0.7480

  free energy =  -0.936207338166E+03  energy without entropy=  -0.935966083107E+03


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.8440: real time    5.8521
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.0683: real time    6.0768

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.4073878E-05  (-0.1207558E-04)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6824253 magnetization 

  free energy =  -0.936207334092E+03  energy without entropy=  -0.935966265043E+03


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




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


    CHARGE:  cpu time    0.5161: real time    0.5169
    FORLOC:  cpu time    0.2299: real time    0.2300
    FORNL :  cpu time    1.9634: real time    1.9664
    FORCOR:  cpu time    0.4322: real time    0.4325
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0498: real time    0.0499
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.20733409 eV

  energy  without entropy=     -935.96626504  energy(sigma->0) =     -936.12697774
 
 d Force =-0.5943223E-01[-0.122E+00, 0.267E-02]  d Energy =-0.5824321E-01-0.119E-02
 d Force =-0.1140072E+01[-0.157E+01,-0.707E+00]  d Ewald  =-0.1140311E+01 0.239E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2218


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


scaling velocities: factor=    1.0031
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.207334  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.318884 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8422: real time    0.8487
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15889.56 KBytes
  max/ min on nodes  :       7978.44       7911.12

    ORTHCH:  cpu time    0.9063: real time    0.9076
 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.971
     LOOP+:  cpu time   32.2680: real time   32.3354


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2023: real time    0.2048
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.2745: real time   10.2873
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5129: real time    0.5135
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.0340: real time   11.0499

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) : 0.2767870E-02  (-0.1195422E-02)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6850478 magnetization 

  free energy =  -0.936204570296E+03  energy without entropy=  -0.935978275471E+03


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2173
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.5951: real time    8.6076
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5149: real time    0.5156
    MIXING:  cpu time    0.0537: real time    0.0537
    --------------------------------------------
      LOOP:  cpu time    9.4088: real time    9.4297

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.6087534E-03  (-0.4793119E-03)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6854558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1368
  0.6126  2.5703  2.4466  2.4071  2.4071  2.1433  2.1433  2.1772  1.9606  1.4410
  1.4410  1.3125  1.3125  1.1008  1.1008  0.8793  0.8793  0.4029  0.4029  0.2448
  1.0921  1.0921  0.3936  0.4536  0.6467  0.6467  0.8271  0.8271  0.6816  0.6816
  0.9911  0.8495  0.8495  0.8606  0.8606  0.6466  0.7063  0.7063

  free energy =  -0.936205179049E+03  energy without entropy=  -0.935979223046E+03


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1930: real time    0.1934
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.1798: real time    8.1916
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5162: real time    0.5169
    MIXING:  cpu time    0.0567: real time    0.0568
    --------------------------------------------
      LOOP:  cpu time    8.9785: real time    8.9914

 eigenvalue-minimisations  :  1020
 total energy-change (2. order) :-0.2713844E-03  (-0.4177756E-04)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6849310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1262
  2.5253  2.5253  2.4643  2.4643  2.2547  2.2547  2.0411  2.0411  0.1696  1.4093
  1.4093  1.3014  1.3014  1.1650  1.1650  0.4180  0.4180  0.2141  0.8760  0.8760
  1.0751  1.0751  0.3974  0.6416  0.6416  0.8410  0.8410  0.5182  0.5182  0.6797
  0.6797  1.0563  0.9075  0.7416  0.7416  0.8197  0.8197  0.8403  0.7917

  free energy =  -0.936205450434E+03  energy without entropy=  -0.935979618405E+03


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1914: real time    0.1918
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.5254: real time    5.5369
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.7497: real time    5.7616

 eigenvalue-minimisations  :   588
 total energy-change (2. order) : 0.9329706E-06  (-0.5826958E-05)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6849310 magnetization 

  free energy =  -0.936205449501E+03  energy without entropy=  -0.935979617027E+03


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




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


    CHARGE:  cpu time    0.5129: real time    0.5136
    FORLOC:  cpu time    0.2296: real time    0.2297
    FORNL :  cpu time    1.9618: real time    1.9643
    FORCOR:  cpu time    0.4320: real time    0.4324
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0504: real time    0.0505
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.20544950 eV

  energy  without entropy=     -935.97961703  energy(sigma->0) =     -936.13017201
 
 d Force =-0.4861069E-02[-0.750E-01, 0.652E-01]  d Energy =-0.1884591E-02-0.298E-02
 d Force =-0.7200477E+00[-0.119E+01,-0.247E+00]  d Ewald  =-0.7203169E+00 0.269E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2220


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


scaling velocities: factor=    1.0003
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.205450  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.316999 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8348: real time    0.8411
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15887.88 KBytes
  max/ min on nodes  :       7976.31       7911.56

    ORTHCH:  cpu time    0.9122: real time    0.9134
 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.967
     LOOP+:  cpu time   40.6656: real time   40.7446


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1988: real time    0.2021
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.3337: real time   11.3473
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5184: real time    0.5190
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   12.0951: real time   12.1125

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.3343562E-01  (-0.1277296E-02)
 number of electron     767.9999995 magnetization 
 augmentation part       -9.6865359 magnetization 

  free energy =  -0.936238886051E+03  energy without entropy=  -0.936026216556E+03


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1913: real time    0.1917
    SETDIJ:  cpu time    0.0319: real time    0.0320
     EDDAV:  cpu time    9.1273: real time    9.1378
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5145: real time    0.5151
    MIXING:  cpu time    0.0473: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.9132: real time    9.9248

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2648918E-02  (-0.3325157E-03)
 number of electron     767.9999995 magnetization 
 augmentation part       -9.6870037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1677
  2.5005  2.5005  2.4531  2.4040  2.2645  2.2645  2.1400  2.1400  0.0566  0.5304
  0.5304  1.4184  1.4184  0.1855  1.2499  1.2499  1.2660  1.2660  0.5311  0.5311
  0.9891  0.9891  0.7959  0.7959  0.9112  0.9112  0.7008  0.7008  1.0451  0.9475
  0.7918  0.7918  0.6695  0.6695  0.6682  0.7575

  free energy =  -0.936236237132E+03  energy without entropy=  -0.936023076464E+03


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1914: real time    0.1918
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.0131: real time    9.0234
       DOS:  cpu time    0.0008: real time    0.0009
    CHARGE:  cpu time    0.5153: real time    0.5159
    MIXING:  cpu time    0.0502: real time    0.0502
    --------------------------------------------
      LOOP:  cpu time    9.8027: real time    9.8141

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3141206E-03  (-0.5693980E-04)
 number of electron     767.9999995 magnetization 
 augmentation part       -9.6869567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1613
  2.5355  2.4511  2.4417  2.4142  2.2599  2.2599  2.2375  2.2138  1.4721  1.4721
  0.0592  1.2223  1.2223  1.2441  1.2441  0.1819  0.4940  0.4940  1.0085  1.0085
  0.9249  0.9249  0.9018  0.9018  0.7627  0.7627  0.6757  0.6757  0.5036  0.5036
  0.9582  0.8687  0.8687  0.6858  0.6858  0.7132  0.7132

  free energy =  -0.936235923012E+03  energy without entropy=  -0.936022753466E+03


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1990: real time    0.2029
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    9.1734: real time    9.1909
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5116: real time    0.5122
    MIXING:  cpu time    0.0532: real time    0.0532
    --------------------------------------------
      LOOP:  cpu time    9.9726: real time    9.9947

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) : 0.1124182E-02  (-0.6726417E-04)
 number of electron     767.9999995 magnetization 
 augmentation part       -9.6868090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1889
  2.4831  2.4831  2.4445  2.4443  2.4443  2.2099  2.2099  2.1271  1.6732  1.6732
  0.0908  0.1858  1.2430  1.2430  1.2799  1.2799  0.5094  0.5094  1.1972  1.1972
  0.9816  0.9816  0.8324  0.8324  0.5138  0.5138  0.7239  0.7239  0.9131  0.9131
  0.6198  0.7104  0.7104  0.9474  0.9357  0.7352  0.8313  0.8313

  free energy =  -0.936234798830E+03  energy without entropy=  -0.936021299496E+03


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.1553: real time    9.1658
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5145: real time    0.5151
    MIXING:  cpu time    0.0568: real time    0.0569
    --------------------------------------------
      LOOP:  cpu time    9.9509: real time    9.9626

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.1722505E-02  (-0.3582783E-03)
 number of electron     767.9999995 magnetization 
 augmentation part       -9.6865696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1890
  2.4702  2.4702  2.4896  2.4896  2.4311  2.1928  2.1928  2.1488  1.6808  1.6471
  1.6471  0.0618  1.2405  1.2405  1.2722  1.2722  0.2643  0.4590  0.4590  1.0041
  1.0041  0.8677  0.8677  0.6805  0.6805  1.1014  0.9493  0.9493  0.5015  0.6115
  0.6115  0.8328  0.8328  0.9207  0.9207  0.7744  0.7744  0.6288  0.7285

  free energy =  -0.936233076325E+03  energy without entropy=  -0.936018975201E+03


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1912: real time    0.1916
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7490: real time    8.7590
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    8.9729: real time    8.9834

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) : 0.6902374E-04  (-0.6214928E-04)
 number of electron     767.9999995 magnetization 
 augmentation part       -9.6865696 magnetization 

  free energy =  -0.936233007301E+03  energy without entropy=  -0.936018953415E+03


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




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


    CHARGE:  cpu time    0.5153: real time    0.5161
    FORLOC:  cpu time    0.2469: real time    0.2471
    FORNL :  cpu time    1.9765: real time    1.9791
    FORCOR:  cpu time    0.4320: real time    0.4324
    FORHAR:  cpu time    0.2724: real time    0.2725
    MIXING:  cpu time    0.0503: real time    0.0503
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.23300730 eV

  energy  without entropy=     -936.01895342  energy(sigma->0) =     -936.16165601
 
 d Force = 0.2721798E-01[-0.452E-01, 0.997E-01]  d Energy = 0.2755780E-01-0.340E-03
 d Force =-0.4518153E+00[-0.959E+00, 0.558E-01]  d Ewald  =-0.4521025E+00 0.287E-03


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


    POTLOK:  cpu time    0.2218: real time    0.2220


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


scaling velocities: factor=    0.9987
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.233007  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.344557 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8393: real time    0.8453
    FEWALD:  cpu time    0.0356: real time    0.0357

 real space projection operators:
  total allocation   :      15892.06 KBytes
  max/ min on nodes  :       7977.56       7914.50

    ORTHCH:  cpu time    0.9107: real time    0.9119
 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.969
     LOOP+:  cpu time   66.2402: real time   66.3426


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2028: real time    0.2290
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.6642: real time   10.6836
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5175: real time    0.5184
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.4288: real time   11.4753

 eigenvalue-minimisations  :  1404
 total energy-change (2. order) :-0.4558606E-01  (-0.1914530E-02)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6881623 magnetization 

  free energy =  -0.936278662384E+03  energy without entropy=  -0.936072951247E+03


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1932: real time    0.1936
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.1343: real time    9.1520
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5155: real time    0.5164
    MIXING:  cpu time    0.0479: real time    0.0480
    --------------------------------------------
      LOOP:  cpu time    9.9236: real time    9.9428

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) : 0.6718224E-02  (-0.1995978E-02)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6882445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2313
  2.5434  2.5434  2.5041  2.4886  2.4886  2.3520  2.3520  2.2304  1.8907  1.8907
  0.0756  1.2458  1.2458  0.9012  0.9012  0.7062  0.7062  1.2070  1.2070  1.2281
  1.0246  1.0246  0.3565  0.4436  0.4436  0.5282  0.5282  1.0621  0.9137  0.9137
  0.9179  0.6118  0.6669  0.6669  0.7579  0.7579

  free energy =  -0.936271944160E+03  energy without entropy=  -0.936068198254E+03


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1935: real time    0.1939
    SETDIJ:  cpu time    0.0318: real time    0.0318
     EDDAV:  cpu time    9.2848: real time    9.3018
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5130: real time    0.5137
    MIXING:  cpu time    0.0501: real time    0.0502
    --------------------------------------------
      LOOP:  cpu time   10.0739: real time   10.0922

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.5469272E-04  (-0.2303625E-03)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6883192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2382
  2.5793  2.5189  2.5189  2.4721  2.4721  2.3823  2.3823  1.9744  1.9744  2.1928
  0.0648  1.2190  1.2190  1.2885  1.2885  1.1623  1.1623  0.9061  0.9061  0.8684
  0.8684  0.4484  0.4484  1.1823  1.1823  0.4286  0.4452  0.5096  0.5096  0.6149
  0.7004  0.7004  0.8776  0.8776  0.9408  0.7640  0.7640

  free energy =  -0.936271998853E+03  energy without entropy=  -0.936068090690E+03


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2644: real time    0.2709
    SETDIJ:  cpu time    0.0343: real time    0.0343
     EDDAV:  cpu time    8.0291: real time    8.0398
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5155: real time    0.5162
    MIXING:  cpu time    0.0532: real time    0.0533
    --------------------------------------------
      LOOP:  cpu time    8.8974: real time    8.9153

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.2229195E-03  (-0.4017916E-04)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6883209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2451
  2.5164  2.5164  2.5267  2.5267  2.5071  2.3958  2.3958  2.2504  2.1820  1.8017
  1.8017  0.0829  1.2327  1.2327  0.9002  0.9002  1.1876  1.1876  1.2470  1.1204
  1.1204  0.3146  0.4828  0.4828  0.8868  0.8868  0.8214  0.8214  0.4804  0.4804
  0.8925  0.8925  0.5646  0.8177  0.7210  0.7210  0.6467  0.7676

  free energy =  -0.936271775934E+03  energy without entropy=  -0.936068173464E+03


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1919: real time    0.1923
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    7.0511: real time    7.0643
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5130: real time    0.5137
    MIXING:  cpu time    0.0568: real time    0.0568
    --------------------------------------------
      LOOP:  cpu time    7.8456: real time    7.8600

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1338683E-03  (-0.2588718E-04)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6882942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2411
  2.5735  2.5735  2.4962  2.4962  2.4915  2.4915  2.3686  2.3686  2.1874  1.7887
  1.7887  0.0831  0.9076  0.9076  1.2551  1.2551  0.4471  0.4471  0.3914  0.3914
  0.8467  0.8467  1.1908  1.1908  1.2446  0.9573  0.9573  0.5490  0.5490  1.0600
  1.0600  0.9352  0.9352  0.5922  0.8277  0.8277  0.7371  0.7371  0.6490

  free energy =  -0.936271642065E+03  energy without entropy=  -0.936068027203E+03


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1924
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.9030: real time    5.9111
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    6.1276: real time    6.1362

 eigenvalue-minimisations  :   648
 total energy-change (2. order) : 0.6227406E-04  (-0.1429844E-04)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6882942 magnetization 

  free energy =  -0.936271579791E+03  energy without entropy=  -0.936067957853E+03


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




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


    CHARGE:  cpu time    0.5154: real time    0.5162
    FORLOC:  cpu time    0.2297: real time    0.2298
    FORNL :  cpu time    1.9644: real time    1.9669
    FORCOR:  cpu time    0.4323: real time    0.4326
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0503: real time    0.0503
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.27157979 eV

  energy  without entropy=     -936.06795785  energy(sigma->0) =     -936.20370581
 
 d Force = 0.3975483E-01[-0.396E-01, 0.119E+00]  d Energy = 0.3857249E-01 0.118E-02
 d Force =-0.3154281E+00[-0.851E+00, 0.220E+00]  d Ewald  =-0.3157242E+00 0.296E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2218


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


scaling velocities: factor=    0.9980
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.271580  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.383130 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8366: real time    0.8431
    FEWALD:  cpu time    0.0357: real time    0.0357

 real space projection operators:
  total allocation   :      15890.38 KBytes
  max/ min on nodes  :       7975.19       7915.19

    ORTHCH:  cpu time    0.9118: real time    0.9132
 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.973
     LOOP+:  cpu time   59.7980: real time   59.9400


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2017: real time    0.2053
    SETDIJ:  cpu time    0.0350: real time    0.0351
     EDDAV:  cpu time   11.5998: real time   11.6144
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5157: real time    0.5164
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   12.3623: real time   12.3812

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.3729368E-01  (-0.1392421E-02)
 number of electron     767.9999994 magnetization 
 augmentation part       -9.6891305 magnetization 

  free energy =  -0.936308935743E+03  energy without entropy=  -0.936115372002E+03


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1941: real time    0.1946
    SETDIJ:  cpu time    0.0324: real time    0.0324
     EDDAV:  cpu time    9.1182: real time    9.1297
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5186: real time    0.5192
    MIXING:  cpu time    0.0479: real time    0.0480
    --------------------------------------------
      LOOP:  cpu time    9.9121: real time    9.9248

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) : 0.2735068E-02  (-0.8430453E-03)
 number of electron     767.9999994 magnetization 
 augmentation part       -9.6894926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2744
  2.6118  2.5785  2.5785  2.4413  2.4413  2.3864  2.3864  2.3522  2.3231  1.7810
  1.7810  0.0907  1.2654  1.2654  0.8845  0.8845  1.3542  1.2482  1.2482  0.3187
  0.9928  0.9928  0.3949  0.3949  0.4567  0.7096  0.7096  1.0334  0.6860  0.6860
  0.9481  0.6271  0.7040  0.7664  0.7664  0.7875

  free energy =  -0.936306200675E+03  energy without entropy=  -0.936111557900E+03


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1940: real time    0.1944
    SETDIJ:  cpu time    0.0324: real time    0.0325
     EDDAV:  cpu time    8.7977: real time    8.8088
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.0250: real time    9.0366

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.8198859E-04  (-0.9355240E-04)
 number of electron     767.9999994 magnetization 
 augmentation part       -9.6894926 magnetization 

  free energy =  -0.936306282663E+03  energy without entropy=  -0.936111641077E+03


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




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


    CHARGE:  cpu time    0.5135: real time    0.5142
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9548: real time    1.9571
    FORCOR:  cpu time    0.4320: real time    0.4323
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0501: real time    0.0502
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.30628266 eV

  energy  without entropy=     -936.11164108  energy(sigma->0) =     -936.24140213
 
 d Force = 0.3467178E-01[-0.471E-01, 0.116E+00]  d Energy = 0.3470287E-01-0.311E-04
 d Force =-0.2851710E+00[-0.841E+00, 0.271E+00]  d Ewald  =-0.2854640E+00 0.293E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    0.9983
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.306283  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.417833 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8417: real time    0.8481
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15889.38 KBytes
  max/ min on nodes  :       7970.50       7918.88

    ORTHCH:  cpu time    0.9126: real time    0.9138
 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
     LOOP+:  cpu time   36.7943: real time   36.8538


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2005: real time    0.2026
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.1817: real time    8.1954
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5146: real time    0.5153
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    8.9411: real time    8.9575

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1964556E-01  (-0.1461390E-02)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6905626 magnetization 

  free energy =  -0.936325846230E+03  energy without entropy=  -0.936139083611E+03


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7985: real time    8.8098
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5134: real time    0.5141
    MIXING:  cpu time    0.0533: real time    0.0534
    --------------------------------------------
      LOOP:  cpu time    9.5894: real time    9.6018

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.3064559E-04  (-0.2014853E-03)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6904069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2655
  2.5857  2.5699  2.5699  2.5503  2.4306  2.3735  2.3735  2.3493  2.3151  1.8104
  1.8104  0.0728  1.4157  1.4157  1.3671  1.2152  1.2152  0.8192  0.8192  1.0819
  1.0819  0.3218  0.7290  0.7290  1.0952  0.3959  0.9491  0.4643  0.4756  0.8103
  0.8103  0.7608  0.7608  0.6196  0.6196  0.8246  0.7276  0.7531

  free energy =  -0.936325815584E+03  energy without entropy=  -0.936139364375E+03


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7491: real time    5.7563
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9736: real time    5.9812

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.6131657E-05  (-0.1071196E-04)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6904069 magnetization 

  free energy =  -0.936325821716E+03  energy without entropy=  -0.936139374030E+03


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




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


    CHARGE:  cpu time    0.5172: real time    0.5179
    FORLOC:  cpu time    0.2475: real time    0.2477
    FORNL :  cpu time    1.9630: real time    1.9654
    FORCOR:  cpu time    0.4321: real time    0.4324
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0563: real time    0.0563
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.32582172 eV

  energy  without entropy=     -936.13937403  energy(sigma->0) =     -936.26367249
 
 d Force = 0.1933622E-01[-0.642E-01, 0.103E+00]  d Energy = 0.1953905E-01-0.203E-03
 d Force =-0.3323936E+00[-0.902E+00, 0.237E+00]  d Ewald  =-0.3326726E+00 0.279E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2219


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


scaling velocities: factor=    0.9990
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.325822  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.437372 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8335: real time    0.8394
    FEWALD:  cpu time    0.0355: real time    0.0356

 real space projection operators:
  total allocation   :      15892.75 KBytes
  max/ min on nodes  :       7970.69       7922.06

    ORTHCH:  cpu time    0.9224: real time    0.9237
 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
     LOOP+:  cpu time   30.0371: real time   30.0900


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1953: real time    0.2068
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.1458: real time    8.1598
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5147: real time    0.5153
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    8.9002: real time    8.9263

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.1872439E-02  (-0.1513216E-02)
 number of electron     767.9999985 magnetization 
 augmentation part       -9.6904933 magnetization 

  free energy =  -0.936323943146E+03  energy without entropy=  -0.936145256173E+03


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7559: real time    8.7676
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5150: real time    0.5157
    MIXING:  cpu time    0.0506: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time    9.5459: real time    9.5589

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.1025581E-03  (-0.1204037E-03)
 number of electron     767.9999985 magnetization 
 augmentation part       -9.6907845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3012
  2.6040  2.6040  2.5459  2.4835  2.4835  2.3930  2.3930  2.3757  2.1682  2.0132
  1.7349  1.7349  0.0628  1.3984  1.3984  1.3674  0.8140  0.8140  1.0942  1.0942
  0.7122  0.7122  0.3778  0.3778  1.0667  0.9293  0.8475  0.8475  0.3904  0.4839
  0.5268  0.7581  0.5960  0.6692  0.6692

  free energy =  -0.936324045704E+03  energy without entropy=  -0.936145310507E+03


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1913: real time    0.1917
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.6641: real time    5.6712
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.8882: real time    5.8957

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.1851469E-04  (-0.4554021E-05)
 number of electron     767.9999985 magnetization 
 augmentation part       -9.6907845 magnetization 

  free energy =  -0.936324064218E+03  energy without entropy=  -0.936145286305E+03


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




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


    CHARGE:  cpu time    0.5161: real time    0.5169
    FORLOC:  cpu time    0.2299: real time    0.2300
    FORNL :  cpu time    1.9604: real time    1.9632
    FORCOR:  cpu time    0.4320: real time    0.4324
    FORHAR:  cpu time    0.2720: real time    0.2721
    MIXING:  cpu time    0.0469: real time    0.0469
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.32406422 eV

  energy  without entropy=     -936.14528631  energy(sigma->0) =     -936.26447158
 
 d Force =-0.1772364E-02[-0.856E-01, 0.820E-01]  d Energy =-0.1757498E-02-0.149E-04
 d Force =-0.4281319E+00[-0.101E+01, 0.149E+00]  d Ewald  =-0.4283887E+00 0.257E-03


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


    POTLOK:  cpu time    0.2219: real time    0.2222


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


scaling velocities: factor=    1.0001
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.324064  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.435614 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8427: real time    0.8501
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15891.56 KBytes
  max/ min on nodes  :       7969.75       7921.81

    ORTHCH:  cpu time    0.9211: real time    0.9223
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
     LOOP+:  cpu time   29.8441: real time   29.9089


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1988: real time    0.2010
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    9.8719: real time    9.8840
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5122: real time    0.5129
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   10.6272: real time   10.6423

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) : 0.2516230E-01  (-0.1419826E-02)
 number of electron     767.9999979 magnetization 
 augmentation part       -9.6910232 magnetization 

  free energy =  -0.936298883406E+03  energy without entropy=  -0.936127739208E+03


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2248: real time    0.2251
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7660: real time    8.7770
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5125: real time    0.5132
    MIXING:  cpu time    0.0503: real time    0.0504
    --------------------------------------------
      LOOP:  cpu time    9.5863: real time    9.5983

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.5075909E-04  (-0.1442768E-03)
 number of electron     767.9999979 magnetization 
 augmentation part       -9.6911326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2833
  2.6148  2.6148  2.5533  2.5533  2.5151  2.4503  2.4088  2.4088  2.1934  2.0769
  1.7162  1.7162  1.4723  1.4723  0.1341  0.1341  0.9846  0.9846  1.1883  1.1883
  1.0701  1.0701  0.6368  0.6368  0.7300  0.7300  0.8675  0.8675  0.8482  0.7372
  0.7372  0.4106  0.4537  0.5717  0.5717  0.5584  0.6043

  free energy =  -0.936298934165E+03  energy without entropy=  -0.936127785022E+03


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7459: real time    5.7532
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.9704: real time    5.9780

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.7807979E-05  (-0.4154728E-05)
 number of electron     767.9999979 magnetization 
 augmentation part       -9.6911326 magnetization 

  free energy =  -0.936298926357E+03  energy without entropy=  -0.936127796422E+03


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




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


    CHARGE:  cpu time    0.5106: real time    0.5113
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9579: real time    1.9603
    FORCOR:  cpu time    0.4320: real time    0.4324
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0529: real time    0.0530
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.29892636 eV

  energy  without entropy=     -936.12779642  energy(sigma->0) =     -936.24188305
 
 d Force =-0.2475803E-01[-0.109E+00, 0.591E-01]  d Energy =-0.2513786E-01 0.380E-03
 d Force =-0.5449795E+00[-0.112E+01, 0.335E-01]  d Ewald  =-0.5452028E+00 0.223E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    1.0013
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.298926  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.410476 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8380: real time    0.8443
    FEWALD:  cpu time    0.0356: real time    0.0357

 real space projection operators:
  total allocation   :      15891.25 KBytes
  max/ min on nodes  :       7967.75       7923.50

    ORTHCH:  cpu time    0.9161: real time    0.9172
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
     LOOP+:  cpu time   31.6819: real time   31.7338


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1987: real time    0.2013
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.8733: real time    8.8838
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5127: real time    0.5133
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    9.6290: real time    9.6429

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.4715449E-01  (-0.1348978E-02)
 number of electron     767.9999976 magnetization 
 augmentation part       -9.6912768 magnetization 

  free energy =  -0.936251779673E+03  energy without entropy=  -0.936088245026E+03


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.8304: real time    8.8409
       DOS:  cpu time    0.0009: real time    0.0010
    CHARGE:  cpu time    0.5185: real time    0.5191
    MIXING:  cpu time    0.0572: real time    0.0573
    --------------------------------------------
      LOOP:  cpu time    9.6304: real time    9.6419

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.8412047E-04  (-0.1063221E-03)
 number of electron     767.9999976 magnetization 
 augmentation part       -9.6912174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2720
  2.6039  2.6039  2.5849  2.5849  2.5035  2.3986  2.3986  2.4353  2.2261  0.0836
  0.0836  1.9306  1.7889  1.7889  1.2560  1.2560  1.4911  1.4911  0.7899  0.7899
  1.2121  1.0615  1.0615  1.0836  0.7789  0.7789  0.5917  0.5917  0.3770  0.8850
  0.8850  0.4453  0.5383  0.7794  0.7794  0.6016  0.6825  0.6825  0.7044

  free energy =  -0.936251863794E+03  energy without entropy=  -0.936088413223E+03


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7288: real time    5.7371
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9534: real time    5.9620

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.8779505E-05  (-0.3488126E-05)
 number of electron     767.9999976 magnetization 
 augmentation part       -9.6912174 magnetization 

  free energy =  -0.936251872573E+03  energy without entropy=  -0.936088418040E+03


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




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


    CHARGE:  cpu time    0.5192: real time    0.5199
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9531: real time    1.9555
    FORCOR:  cpu time    0.4319: real time    0.4322
    FORHAR:  cpu time    0.2720: real time    0.2722
    MIXING:  cpu time    0.0502: real time    0.0503
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.25187257 eV

  energy  without entropy=     -936.08841804  energy(sigma->0) =     -936.19738773
 
 d Force =-0.4673313E-01[-0.130E+00, 0.363E-01]  d Energy =-0.4705378E-01 0.321E-03
 d Force =-0.6588075E+00[-0.123E+01,-0.837E-01]  d Ewald  =-0.6589987E+00 0.191E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    1.0024
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.251873  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.363422 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8377: real time    0.8438
    FEWALD:  cpu time    0.0357: real time    0.0357

 real space projection operators:
  total allocation   :      15890.38 KBytes
  max/ min on nodes  :       7968.88       7921.50

    ORTHCH:  cpu time    0.9070: real time    0.9081
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
     LOOP+:  cpu time   30.7038: real time   30.7538


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1982: real time    0.2008
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    8.1691: real time    8.1815
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5104: real time    0.5114
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    8.9218: real time    8.9377

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.6505029E-01  (-0.1418189E-02)
 number of electron     767.9999976 magnetization 
 augmentation part       -9.6910085 magnetization 

  free energy =  -0.936186813502E+03  energy without entropy=  -0.936031147058E+03


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1913: real time    0.1918
    SETDIJ:  cpu time    0.0318: real time    0.0319
     EDDAV:  cpu time    8.9271: real time    8.9406
       DOS:  cpu time    0.0009: real time    0.0010
    CHARGE:  cpu time    0.5134: real time    0.5144
    MIXING:  cpu time    0.0474: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.7120: real time    9.7271

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.9505498E-04  (-0.1009453E-03)
 number of electron     767.9999976 magnetization 
 augmentation part       -9.6909449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2772
  2.5393  2.5393  2.5367  2.5137  2.5137  2.3684  2.3684  2.3286  2.0660  1.8565
  1.8565  0.1362  1.6849  1.3342  1.3342  1.5283  0.0169  1.2407  1.2407  0.7322
  0.7322  0.3395  0.3395  0.9925  0.9925  0.7444  0.7444  0.8413  0.8413  0.7616
  0.7616  0.5299  0.6010  0.6010  0.6698  0.7498

  free energy =  -0.936186908557E+03  energy without entropy=  -0.936031155393E+03


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1921
    SETDIJ:  cpu time    0.0318: real time    0.0319
     EDDAV:  cpu time    5.7518: real time    5.7604
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9762: real time    5.9852

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.9086059E-05  (-0.2683159E-05)
 number of electron     767.9999976 magnetization 
 augmentation part       -9.6909449 magnetization 

  free energy =  -0.936186899471E+03  energy without entropy=  -0.936031203045E+03


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




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


    CHARGE:  cpu time    0.5118: real time    0.5126
    FORLOC:  cpu time    0.2471: real time    0.2472
    FORNL :  cpu time    1.9485: real time    1.9514
    FORCOR:  cpu time    0.4323: real time    0.4327
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0501: real time    0.0501
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.18689947 eV

  energy  without entropy=     -936.03120305  energy(sigma->0) =     -936.13500066
 
 d Force =-0.6485654E-01[-0.147E+00, 0.171E-01]  d Energy =-0.6497310E-01 0.117E-03
 d Force =-0.7481076E+00[-0.132E+01,-0.180E+00]  d Ewald  =-0.7482637E+00 0.156E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    1.0033
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.186899  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.298449 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8342: real time    0.8404
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15891.25 KBytes
  max/ min on nodes  :       7967.75       7923.50

    ORTHCH:  cpu time    0.9073: real time    0.9085
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
     LOOP+:  cpu time   30.1025: real time   30.1597


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1987: real time    0.2014
    SETDIJ:  cpu time    0.0343: real time    0.0344
     EDDAV:  cpu time   10.3156: real time   10.3313
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5147: real time    0.5157
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.0730: real time   11.0925

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.7708804E-01  (-0.1746049E-02)
 number of electron     767.9999979 magnetization 
 augmentation part       -9.6905045 magnetization 

  free energy =  -0.936109820516E+03  energy without entropy=  -0.935961859543E+03


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6818: real time    8.6950
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5133: real time    0.5140
    MIXING:  cpu time    0.0533: real time    0.0533
    --------------------------------------------
      LOOP:  cpu time    9.4730: real time    9.4873

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1615048E-03  (-0.1496774E-03)
 number of electron     767.9999979 magnetization 
 augmentation part       -9.6904965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2854
  2.5661  2.5661  2.5469  2.4810  2.4810  2.3468  2.3468  2.3268  2.3268  1.9197
  1.9197  1.9889  1.6011  1.3446  1.3446  0.0588  0.0588  0.7438  0.7438  1.1792
  1.1792  1.0181  1.0181  1.1687  1.1687  0.3326  0.3326  0.5936  0.5936  0.8898
  0.8898  0.7672  0.7672  0.5540  0.6432  0.6432  0.6969  0.6969

  free energy =  -0.936109982021E+03  energy without entropy=  -0.935962073617E+03


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1922: real time    0.1928
    SETDIJ:  cpu time    0.0317: real time    0.0319
     EDDAV:  cpu time    5.7208: real time    5.7295
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9456: real time    5.9552

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1772454E-04  (-0.3317626E-05)
 number of electron     767.9999979 magnetization 
 augmentation part       -9.6904965 magnetization 

  free energy =  -0.936109999746E+03  energy without entropy=  -0.935962101935E+03


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




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


    CHARGE:  cpu time    0.5133: real time    0.5141
    FORLOC:  cpu time    0.2297: real time    0.2298
    FORNL :  cpu time    1.9489: real time    1.9518
    FORCOR:  cpu time    0.4321: real time    0.4325
    FORHAR:  cpu time    0.2723: real time    0.2726
    MIXING:  cpu time    0.0567: real time    0.0568
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.10999975 eV

  energy  without entropy=     -935.96210193  energy(sigma->0) =     -936.06070048
 
 d Force =-0.7606403E-01[-0.155E+00, 0.326E-02]  d Energy =-0.7689973E-01 0.836E-03
 d Force =-0.7952572E+00[-0.135E+01,-0.238E+00]  d Ewald  =-0.7953843E+00 0.127E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    1.0038
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.110000  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.221550 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8388: real time    0.8463
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15893.12 KBytes
  max/ min on nodes  :       7969.31       7923.81

    ORTHCH:  cpu time    0.9144: real time    0.9155
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
     LOOP+:  cpu time   31.9880: real time   32.0494


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1988: real time    0.2015
    SETDIJ:  cpu time    0.0344: real time    0.0344
     EDDAV:  cpu time   10.7923: real time   10.8086
       DOS:  cpu time    0.0008: real time    0.0009
    CHARGE:  cpu time    0.5128: real time    0.5137
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.5480: real time   11.5681

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.8170075E-01  (-0.1637404E-02)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6901328 magnetization 

  free energy =  -0.936028281275E+03  energy without entropy=  -0.935887973536E+03


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1912: real time    0.1917
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.5960: real time    8.6092
       DOS:  cpu time    0.0009: real time    0.0010
    CHARGE:  cpu time    0.5151: real time    0.5159
    MIXING:  cpu time    0.0506: real time    0.0507
    --------------------------------------------
      LOOP:  cpu time    9.3858: real time    9.4003

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) : 0.6222701E-04  (-0.3919683E-03)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6899258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3523
  2.6642  2.5641  2.5641  2.5446  2.3938  2.3938  2.3378  2.3378  2.1393  2.0244
  2.0244  1.4429  1.4429  1.5942  0.0566  1.2732  1.2732  1.1635  1.1635  0.2700
  1.0472  1.0472  1.1172  0.7819  0.7819  0.9936  0.7989  0.7989  0.7951  0.5177
  0.5177  0.5756  0.5756  0.6578  0.6578

  free energy =  -0.936028219048E+03  energy without entropy=  -0.935887816749E+03


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    6.9058: real time    6.9167
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    7.1304: real time    7.1418

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1925148E-04  (-0.1924868E-04)
 number of electron     767.9999981 magnetization 
 augmentation part       -9.6899258 magnetization 

  free energy =  -0.936028238300E+03  energy without entropy=  -0.935887674245E+03


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




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


    CHARGE:  cpu time    0.5175: real time    0.5182
    FORLOC:  cpu time    0.2467: real time    0.2471
    FORNL :  cpu time    1.9316: real time    1.9344
    FORCOR:  cpu time    0.4323: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0471: real time    0.0471
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.02823830 eV

  energy  without entropy=     -935.88767425  energy(sigma->0) =     -935.98138361
 
 d Force =-0.7995297E-01[-0.159E+00,-0.127E-02]  d Energy =-0.8176145E-01 0.181E-02
 d Force =-0.7870463E+00[-0.133E+01,-0.243E+00]  d Ewald  =-0.7871444E+00 0.982E-04


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    1.0040
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.028238  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.139788 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8391: real time    0.8450
    FEWALD:  cpu time    0.0356: real time    0.0357

 real space projection operators:
  total allocation   :      15892.94 KBytes
  max/ min on nodes  :       7968.81       7924.12

    ORTHCH:  cpu time    0.9094: real time    0.9107
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.014
     LOOP+:  cpu time   33.5495: real time   33.6128


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2060: real time    0.2116
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.7051: real time   10.7201
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5118: real time    0.5125
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.4671: real time   11.4884

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) : 0.7826765E-01  (-0.1506899E-02)
 number of electron     767.9999982 magnetization 
 augmentation part       -9.6892741 magnetization 

  free energy =  -0.935949951399E+03  energy without entropy=  -0.935816717452E+03


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    9.0925: real time    9.1065
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5145: real time    0.5152
    MIXING:  cpu time    0.0501: real time    0.0502
    --------------------------------------------
      LOOP:  cpu time    9.8818: real time    9.8970

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) : 0.1162153E-03  (-0.3007081E-03)
 number of electron     767.9999982 magnetization 
 augmentation part       -9.6897717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3723
  2.1767  2.1767  2.6278  2.5759  2.5759  2.5136  2.5136  2.4105  2.3571  2.3571
  2.1770  2.1770  2.0197  1.7241  0.0604  1.1669  1.1669  0.1933  1.0878  1.0878
  1.2537  1.1394  1.1394  0.6669  0.6669  0.5229  0.5229  0.7805  0.7805  1.0835
  1.0193  0.5011  0.6703  0.6703  0.7997  0.7997  0.6125

  free energy =  -0.935949835184E+03  energy without entropy=  -0.935816439846E+03


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0317: real time    0.0320
     EDDAV:  cpu time    8.9914: real time    9.0074
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.2157: real time    9.2325

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.9144264E-04  (-0.6152000E-04)
 number of electron     767.9999982 magnetization 
 augmentation part       -9.6897717 magnetization 

  free energy =  -0.935949743741E+03  energy without entropy=  -0.935816506858E+03


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




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


    CHARGE:  cpu time    0.5233: real time    0.5240
    FORLOC:  cpu time    0.2470: real time    0.2471
    FORNL :  cpu time    1.9598: real time    1.9629
    FORCOR:  cpu time    0.4318: real time    0.4322
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0530: real time    0.0531
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -935.94974374 eV

  energy  without entropy=     -935.81650686  energy(sigma->0) =     -935.90533145
 
 d Force =-0.7770451E-01[-0.156E+00, 0.229E-03]  d Energy =-0.7849456E-01 0.790E-03
 d Force =-0.7134634E+00[-0.124E+01,-0.184E+00]  d Ewald  =-0.7135400E+00 0.766E-04


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


    POTLOK:  cpu time    0.2212: real time    0.2215


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


scaling velocities: factor=    1.0039
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -935.949744  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.061294 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8425: real time    0.8481
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15896.88 KBytes
  max/ min on nodes  :       7970.88       7926.00

    ORTHCH:  cpu time    0.9047: real time    0.9060
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.014
     LOOP+:  cpu time   36.1021: real time   36.1751


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1966: real time    0.2027
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.2273: real time   11.2433
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5157: real time    0.5165
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.9838: real time   12.0068

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) : 0.6693006E-01  (-0.1659637E-02)
 number of electron     767.9999983 magnetization 
 augmentation part       -9.6899481 magnetization 

  free energy =  -0.935882905123E+03  energy without entropy=  -0.935755928148E+03


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1919: real time    0.1924
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.5757: real time    8.5879
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5145: real time    0.5153
    MIXING:  cpu time    0.0568: real time    0.0569
    --------------------------------------------
      LOOP:  cpu time    9.3719: real time    9.3854

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.3861879E-03  (-0.7579381E-03)
 number of electron     767.9999983 magnetization 
 augmentation part       -9.6897299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3467
  2.1037  2.1037  2.6555  2.6555  2.5465  2.5465  2.5721  2.4101  2.4101  2.2819
  2.2819  2.2699  1.9783  0.0864  1.5240  1.3176  1.3176  1.1323  1.1323  0.2033
  1.2725  1.0230  1.0230  1.0648  1.0648  0.6499  0.6499  0.6274  0.6274  0.9276
  0.9276  0.4700  0.6858  0.6858  0.5687  0.5687  0.7001  0.7270  0.7270

  free energy =  -0.935883291311E+03  energy without entropy=  -0.935756444781E+03


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1980: real time    0.2041
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    6.8589: real time    6.8722
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    7.0922: real time    7.1116

 eigenvalue-minimisations  :   804
 total energy-change (2. order) : 0.2414565E-04  (-0.2448770E-04)
 number of electron     767.9999983 magnetization 
 augmentation part       -9.6897299 magnetization 

  free energy =  -0.935883267165E+03  energy without entropy=  -0.935756376487E+03


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




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


    CHARGE:  cpu time    0.5129: real time    0.5138
    FORLOC:  cpu time    0.2299: real time    0.2300
    FORNL :  cpu time    1.9484: real time    1.9510
    FORCOR:  cpu time    0.4323: real time    0.4327
    FORHAR:  cpu time    0.2723: real time    0.2726
    MIXING:  cpu time    0.0502: real time    0.0502
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -935.88326717 eV

  energy  without entropy=     -935.75637649  energy(sigma->0) =     -935.84097027
 
 d Force =-0.6660772E-01[-0.141E+00, 0.797E-02]  d Energy =-0.6647658E-01-0.131E-03
 d Force =-0.5698280E+00[-0.108E+01,-0.560E-01]  d Ewald  =-0.5698882E+00 0.602E-04


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


    POTLOK:  cpu time    0.2214: real time    0.2217


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


scaling velocities: factor=    1.0033
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -935.883267  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -925.994817 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8368: real time    0.8429
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15896.00 KBytes
  max/ min on nodes  :       7970.88       7925.12

    ORTHCH:  cpu time    0.9145: real time    0.9156
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.014
     LOOP+:  cpu time   33.9340: real time   34.0062


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2058: real time    0.2084
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.2811: real time   11.2946
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5159: real time    0.5165
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   12.0469: real time   12.0637

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) : 0.4637672E-01  (-0.1712928E-02)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6897195 magnetization 

  free energy =  -0.935836914586E+03  energy without entropy=  -0.935715443140E+03


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1919
    SETDIJ:  cpu time    0.0318: real time    0.0319
     EDDAV:  cpu time    8.6253: real time    8.6358
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5145: real time    0.5151
    MIXING:  cpu time    0.0474: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.4114: real time    9.4230

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.2793147E-03  (-0.4799324E-03)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6887389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4027
  2.6240  2.5702  2.5702  2.4793  2.4793  2.4287  2.4287  2.2504  2.2504  2.2765
  1.8778  1.8778  1.9945  1.9945  1.3565  1.3565  0.2025  0.2025  1.4364  1.1565
  1.1565  1.0037  1.0037  0.5720  0.5720  0.4395  0.8210  0.8210  0.5948  0.8514
  0.8514  0.9084  0.8479  0.8479  0.6971  0.6971

  free energy =  -0.935837193901E+03  energy without entropy=  -0.935715566440E+03


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2089: real time    0.2145
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.8389: real time    5.8466
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    6.0833: real time    6.0966

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.2558888E-04  (-0.1107176E-04)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6887389 magnetization 

  free energy =  -0.935837168312E+03  energy without entropy=  -0.935715516098E+03


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




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


    CHARGE:  cpu time    0.5120: real time    0.5126
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9183: real time    1.9208
    FORCOR:  cpu time    0.4323: real time    0.4326
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0498: real time    0.0499
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -935.83716831 eV

  energy  without entropy=     -935.71551610  energy(sigma->0) =     -935.79661757
 
 d Force =-0.4571507E-01[-0.119E+00, 0.272E-01]  d Energy =-0.4609885E-01 0.384E-03
 d Force =-0.3552981E+00[-0.854E+00, 0.143E+00]  d Ewald  =-0.3553545E+00 0.564E-04


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


    POTLOK:  cpu time    0.2217: real time    0.2219


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


scaling velocities: factor=    1.0023
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -935.837168  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -925.948718 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8395: real time    0.8451
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15896.88 KBytes
  max/ min on nodes  :       7971.81       7925.06

    ORTHCH:  cpu time    0.9109: real time    0.9121
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.013
     LOOP+:  cpu time   32.9955: real time   33.0530


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2712: real time    0.2738
    SETDIJ:  cpu time    0.0344: real time    0.0345
     EDDAV:  cpu time   10.5743: real time   10.5887
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5147: real time    0.5153
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.4044: real time   11.4220

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1775044E-01  (-0.1543748E-02)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6868463 magnetization 

  free energy =  -0.935819443462E+03  energy without entropy=  -0.935701794042E+03


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1912: real time    0.1917
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6260: real time    8.6382
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5195: real time    0.5201
    MIXING:  cpu time    0.0533: real time    0.0534
    --------------------------------------------
      LOOP:  cpu time    9.4228: real time    9.4362

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1590245E-03  (-0.2675075E-03)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6873752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3932
  2.6441  2.5829  2.5829  2.5051  2.5051  2.4129  2.4129  2.4419  2.1914  2.1914
  2.1423  1.9215  1.9215  1.9608  1.4310  1.4310  0.1928  0.1928  1.4500  0.8899
  0.8899  1.0984  1.0984  1.2428  0.4115  0.6127  0.6127  1.0425  0.9405  0.9405
  0.7560  0.7560  0.8671  0.8671  0.6329  0.7265  0.7265  0.7168

  free energy =  -0.935819602486E+03  energy without entropy=  -0.935701956504E+03


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1979: real time    0.1997
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.8449: real time    5.8528
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.0783: real time    6.0879

 eigenvalue-minimisations  :   636
 total energy-change (2. order) : 0.1717637E-04  (-0.9742675E-05)
 number of electron     767.9999996 magnetization 
 augmentation part       -9.6873752 magnetization 

  free energy =  -0.935819585310E+03  energy without entropy=  -0.935701890371E+03


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




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


    CHARGE:  cpu time    0.5155: real time    0.5162
    FORLOC:  cpu time    0.2296: real time    0.2298
    FORNL :  cpu time    1.9434: real time    1.9459
    FORCOR:  cpu time    0.4331: real time    0.4335
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0562: real time    0.0563
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -935.81958531 eV

  energy  without entropy=     -935.70189037  energy(sigma->0) =     -935.78035366
 
 d Force =-0.1716409E-01[-0.884E-01, 0.541E-01]  d Energy =-0.1758300E-01 0.419E-03
 d Force =-0.7256555E-01[-0.556E+00, 0.411E+00]  d Ewald  =-0.7261708E-01 0.515E-04


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


    POTLOK:  cpu time    0.2214: real time    0.2219


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


scaling velocities: factor=    1.0008
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -935.819585  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -925.931135 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8443: real time    0.8500
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15894.00 KBytes
  max/ min on nodes  :       7971.88       7922.12

    ORTHCH:  cpu time    0.9107: real time    0.9118
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
     LOOP+:  cpu time   32.3996: real time   32.4553


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1986: real time    0.2013
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.8537: real time   10.8703
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5146: real time    0.5154
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   11.6114: real time   11.6314

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1824838E-01  (-0.1503550E-02)
 number of electron     768.0000004 magnetization 
 augmentation part       -9.6866445 magnetization 

  free energy =  -0.935837850871E+03  energy without entropy=  -0.935722866471E+03


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.5822: real time    8.5985
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5162: real time    0.5169
    MIXING:  cpu time    0.0506: real time    0.0507
    --------------------------------------------
      LOOP:  cpu time    9.3735: real time    9.3910

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1386265E-03  (-0.2029264E-03)
 number of electron     768.0000004 magnetization 
 augmentation part       -9.6870286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4418
  2.6428  2.6428  2.5578  2.5578  2.4977  2.4977  2.3414  2.3414  2.1605  2.1605
  2.0724  1.9037  1.9037  1.6917  1.6917  1.0066  1.0066  1.1077  1.1077  0.3530
  0.3530  1.4606  1.3503  1.3099  0.3632  0.6546  0.6546  0.9625  0.9625  0.4813
  0.8226  0.8056  0.6430  0.7079  0.6858

  free energy =  -0.935837989498E+03  energy without entropy=  -0.935723145152E+03


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2030: real time    0.2076
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7464: real time    5.7542
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9849: real time    5.9973

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1895472E-04  (-0.8209175E-05)
 number of electron     768.0000004 magnetization 
 augmentation part       -9.6870286 magnetization 

  free energy =  -0.935837970543E+03  energy without entropy=  -0.935723080753E+03


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




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


    CHARGE:  cpu time    0.5142: real time    0.5150
    FORLOC:  cpu time    0.2297: real time    0.2298
    FORNL :  cpu time    1.9573: real time    1.9599
    FORCOR:  cpu time    0.4321: real time    0.4324
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0471: real time    0.0471
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -935.83797054 eV

  energy  without entropy=     -935.72308075  energy(sigma->0) =     -935.79967395
 
 d Force = 0.1850225E-01[-0.514E-01, 0.884E-01]  d Energy = 0.1838523E-01 0.117E-03
 d Force = 0.2727310E+00[-0.197E+00, 0.742E+00]  d Ewald  = 0.2726793E+00 0.517E-04


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    0.9990
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -935.837971  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -925.949520 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8418: real time    0.8471
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15890.50 KBytes
  max/ min on nodes  :       7970.69       7919.81

    ORTHCH:  cpu time    0.9096: real time    0.9108
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
     LOOP+:  cpu time   32.4638: real time   32.5286


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2005: real time    0.2027
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.7152: real time   10.7285
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5173: real time    0.5180
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.4773: real time   11.4935

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) :-0.6040090E-01  (-0.1421584E-02)
 number of electron     768.0000010 magnetization 
 augmentation part       -9.6867418 magnetization 

  free energy =  -0.935898390400E+03  energy without entropy=  -0.935785175700E+03


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1911: real time    0.1949
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.1413: real time    9.1528
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5100: real time    0.5107
    MIXING:  cpu time    0.0503: real time    0.0503
    --------------------------------------------
      LOOP:  cpu time    9.9254: real time    9.9415

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1583308E-03  (-0.1899403E-03)
 number of electron     768.0000010 magnetization 
 augmentation part       -9.6863297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4323
  2.4968  2.4968  2.5919  2.5919  2.5446  2.4756  2.3975  2.3550  2.3550  2.1331
  2.1331  2.0683  1.6255  1.6255  1.6113  1.6113  1.5454  1.5454  1.0127  1.0127
  0.2454  0.5923  0.5923  1.1151  1.1151  0.9956  0.9956  1.0705  0.4482  0.4977
  0.7444  0.7444  0.6713  0.6713  0.7879  0.7879  0.6905

  free energy =  -0.935898548731E+03  energy without entropy=  -0.935785357931E+03


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1979: real time    0.1995
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    7.7509: real time    7.7616
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    7.9843: real time    7.9966

 eigenvalue-minimisations  :   948
 total energy-change (2. order) : 0.4506458E-04  (-0.3043152E-04)
 number of electron     768.0000010 magnetization 
 augmentation part       -9.6863297 magnetization 

  free energy =  -0.935898503667E+03  energy without entropy=  -0.935785292871E+03


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




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


    CHARGE:  cpu time    0.5139: real time    0.5147
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9585: real time    1.9610
    FORCOR:  cpu time    0.4320: real time    0.4324
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0556: real time    0.0557
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -935.89850367 eV

  energy  without entropy=     -935.78529287  energy(sigma->0) =     -935.86076673
 
 d Force = 0.6043827E-01[-0.779E-02, 0.129E+00]  d Energy = 0.6053312E-01-0.949E-04
 d Force = 0.6706456E+00[ 0.214E+00, 0.113E+01]  d Ewald  = 0.6705870E+00 0.586E-04


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    0.9969
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -935.898504  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.010054 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8424: real time    0.8482
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15890.94 KBytes
  max/ min on nodes  :       7971.12       7919.81

    ORTHCH:  cpu time    0.9056: real time    0.9066
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
     LOOP+:  cpu time   34.8859: real time   34.9456


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2071: real time    0.2185
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.2766: real time   11.2945
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5114: real time    0.5119
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   12.0394: real time   12.0693

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1070879E+00  (-0.1337606E-02)
 number of electron     768.0000012 magnetization 
 augmentation part       -9.6856369 magnetization 

  free energy =  -0.936005636626E+03  energy without entropy=  -0.935893095290E+03


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7134: real time    8.7248
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5124: real time    0.5130
    MIXING:  cpu time    0.0568: real time    0.0568
    --------------------------------------------
      LOOP:  cpu time    9.5072: real time    9.5196

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.9687472E-04  (-0.1931598E-03)
 number of electron     768.0000012 magnetization 
 augmentation part       -9.6854851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4234
  2.1695  2.1695  2.6209  2.5736  2.5736  2.4919  2.4919  2.3795  2.3795  2.4034
  2.3685  1.7118  1.7118  2.0828  1.8344  1.8344  0.1908  0.2883  1.0749  1.0749
  1.4898  1.3970  1.2235  1.2235  1.0492  1.0492  0.6476  0.6476  1.0614  0.7761
  0.7761  0.8360  0.8360  0.5884  0.5884  0.6513  0.6513  0.8478  0.7471

  free energy =  -0.936005733501E+03  energy without entropy=  -0.935893139176E+03


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2542: real time    0.2600
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.6961: real time    5.7038
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9858: real time    5.9994

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.4150027E-04  (-0.1027734E-04)
 number of electron     768.0000012 magnetization 
 augmentation part       -9.6854851 magnetization 

  free energy =  -0.936005692000E+03  energy without entropy=  -0.935893122833E+03


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




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


    CHARGE:  cpu time    0.5159: real time    0.5166
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9599: real time    1.9623
    FORCOR:  cpu time    0.4322: real time    0.4325
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0501: real time    0.0502
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.00569200 eV

  energy  without entropy=     -935.89312283  energy(sigma->0) =     -935.96816894
 
 d Force = 0.1073414E+00[ 0.405E-01, 0.174E+00]  d Energy = 0.1071883E+00 0.153E-03
 d Force = 0.1106936E+01[ 0.660E+00, 0.155E+01]  d Ewald  = 0.1106878E+01 0.584E-04


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


    POTLOK:  cpu time    0.2219: real time    0.2221


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


scaling velocities: factor=    0.9946
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.005692  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.117242 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8385: real time    0.8451
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15888.12 KBytes
  max/ min on nodes  :       7972.25       7915.88

    ORTHCH:  cpu time    0.9174: real time    0.9185
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
     LOOP+:  cpu time   33.0374: real time   33.1101


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1993: real time    0.2017
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.3570: real time   11.3712
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5164: real time    0.5170
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   12.1167: real time   12.1341

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1562602E+00  (-0.1316684E-02)
 number of electron     768.0000010 magnetization 
 augmentation part       -9.6838489 magnetization 

  free energy =  -0.936161993720E+03  energy without entropy=  -0.936049180195E+03


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7849: real time    8.7955
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5149: real time    0.5155
    MIXING:  cpu time    0.0474: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.5713: real time    9.5830

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1669371E-03  (-0.1944171E-03)
 number of electron     768.0000010 magnetization 
 augmentation part       -9.6841210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4780
  2.6398  2.6398  2.5055  2.5055  2.5603  2.5075  2.5075  2.3133  2.3133  2.1826
  2.1826  2.0777  1.9298  1.9298  1.5701  1.5701  1.3984  1.3984  0.3030  1.1622
  1.1622  1.1433  1.1433  0.8778  0.8778  0.6470  0.6470  0.6889  0.6889  0.5660
  0.7043  0.7043  0.6225  0.8478  0.8478  0.8417

  free energy =  -0.936162160657E+03  energy without entropy=  -0.936049251869E+03


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1974: real time    0.1984
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7695: real time    5.7766
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.0023: real time    6.0105

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2949335E-05  (-0.6791832E-05)
 number of electron     768.0000010 magnetization 
 augmentation part       -9.6841210 magnetization 

  free energy =  -0.936162163607E+03  energy without entropy=  -0.936049370688E+03


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




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


    CHARGE:  cpu time    0.5191: real time    0.5197
    FORLOC:  cpu time    0.2298: real time    0.2300
    FORNL :  cpu time    1.9637: real time    1.9661
    FORCOR:  cpu time    0.4323: real time    0.4326
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0497: real time    0.0498
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.16216361 eV

  energy  without entropy=     -936.04937069  energy(sigma->0) =     -936.12456597
 
 d Force = 0.1565540E+00[ 0.904E-01, 0.223E+00]  d Energy = 0.1564716E+00 0.824E-04
 d Force = 0.1565185E+01[ 0.113E+01, 0.200E+01]  d Ewald  = 0.1565120E+01 0.644E-04


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


    POTLOK:  cpu time    0.2214: real time    0.2217


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


scaling velocities: factor=    0.9922
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.162164  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.273714 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8359: real time    0.8417
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15886.44 KBytes
  max/ min on nodes  :       7969.19       7917.25

    ORTHCH:  cpu time    0.9242: real time    0.9253
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
     LOOP+:  cpu time   33.2052: real time   33.2584


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1988: real time    0.2011
    SETDIJ:  cpu time    0.0355: real time    0.0355
     EDDAV:  cpu time   11.2736: real time   11.2896
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5145: real time    0.5152
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   12.0322: real time   12.0511

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.2061679E+00  (-0.1172309E-02)
 number of electron     768.0000006 magnetization 
 augmentation part       -9.6830675 magnetization 

  free energy =  -0.936368328588E+03  energy without entropy=  -0.936254151677E+03


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0318: real time    0.0319
     EDDAV:  cpu time    9.1529: real time    9.1658
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5123: real time    0.5130
    MIXING:  cpu time    0.0532: real time    0.0533
    --------------------------------------------
      LOOP:  cpu time    9.9429: real time    9.9570

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.7239090E-04  (-0.1556566E-03)
 number of electron     768.0000006 magnetization 
 augmentation part       -9.6830949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4649
  2.6616  2.4344  2.4344  2.6084  2.5655  2.4899  2.4899  2.0108  2.0108  2.2727
  2.2727  2.3739  2.3017  2.0535  1.4891  1.4891  1.5526  1.5526  0.2906  1.1049
  1.1049  0.8362  0.8362  0.4651  0.4651  0.6693  0.6693  1.2173  1.2173  1.1213
  1.1213  0.6982  0.6982  0.7558  0.7558  0.8775  0.8486  0.8486

  free energy =  -0.936368400979E+03  energy without entropy=  -0.936254351684E+03


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4441: real time    0.4483
    SETDIJ:  cpu time    0.0817: real time    0.0817
     EDDAV:  cpu time    5.9129: real time    5.9205
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.4396: real time    6.4514

 eigenvalue-minimisations  :   648
 total energy-change (2. order) :-0.6966548E-06  (-0.1258882E-04)
 number of electron     768.0000006 magnetization 
 augmentation part       -9.6830949 magnetization 

  free energy =  -0.936368401676E+03  energy without entropy=  -0.936254398240E+03


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




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


    CHARGE:  cpu time    0.5147: real time    0.5154
    FORLOC:  cpu time    0.2297: real time    0.2298
    FORNL :  cpu time    1.9423: real time    1.9448
    FORCOR:  cpu time    0.4323: real time    0.4327
    FORHAR:  cpu time    0.2724: real time    0.2725
    MIXING:  cpu time    0.0564: real time    0.0564
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.36840168 eV

  energy  without entropy=     -936.25439824  energy(sigma->0) =     -936.33040053
 
 d Force = 0.2061979E+00[ 0.141E+00, 0.271E+00]  d Energy = 0.2062381E+00-0.402E-04
 d Force = 0.2028236E+01[ 0.159E+01, 0.246E+01]  d Ewald  = 0.2028176E+01 0.602E-04


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


    POTLOK:  cpu time    0.2213: real time    0.2215


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


scaling velocities: factor=    0.9897
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.368402  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.479952 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8459: real time    0.8513
    FEWALD:  cpu time    0.0355: real time    0.0356

 real space projection operators:
  total allocation   :      15884.69 KBytes
  max/ min on nodes  :       7971.50       7913.19

    ORTHCH:  cpu time    0.9086: real time    0.9097
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
     LOOP+:  cpu time   33.9058: real time   33.9657


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2034: real time    0.2059
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.0933: real time   11.1091
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5157: real time    0.5167
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.8568: real time   11.8760

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2544352E+00  (-0.1105956E-02)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6818788 magnetization 

  free energy =  -0.936622836143E+03  energy without entropy=  -0.936507092561E+03


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1924
    SETDIJ:  cpu time    0.0318: real time    0.0318
     EDDAV:  cpu time    8.7153: real time    8.7276
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5126: real time    0.5132
    MIXING:  cpu time    0.0506: real time    0.0507
    --------------------------------------------
      LOOP:  cpu time    9.5028: real time    9.5165

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1179803E-03  (-0.1802280E-03)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6819910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5087
  2.2059  2.2059  2.5657  2.5657  2.5780  2.5780  2.5298  2.4548  2.3713  2.3713
  2.2329  2.0714  2.0714  1.7058  1.7058  1.4352  1.4352  0.8161  0.8161  0.5723
  0.5723  0.3873  0.5416  0.5416  1.4185  1.2551  1.2551  0.9461  0.9461  1.0056
  1.0056  0.7556  0.7556  0.9404  1.1902

  free energy =  -0.936622954124E+03  energy without entropy=  -0.936507098637E+03


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1927
    SETDIJ:  cpu time    0.0318: real time    0.0319
     EDDAV:  cpu time    5.7372: real time    5.7457
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9616: real time    5.9711

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.7780178E-05  (-0.7598237E-05)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6819910 magnetization 

  free energy =  -0.936622946344E+03  energy without entropy=  -0.936506997980E+03


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




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


    CHARGE:  cpu time    0.5117: real time    0.5124
    FORLOC:  cpu time    0.2298: real time    0.2299
    FORNL :  cpu time    1.9605: real time    1.9633
    FORCOR:  cpu time    0.4318: real time    0.4321
    FORHAR:  cpu time    0.2724: real time    0.2726
    MIXING:  cpu time    0.0469: real time    0.0470
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.62294634 eV

  energy  without entropy=     -936.50699798  energy(sigma->0) =     -936.58429689
 
 d Force = 0.2545506E+00[ 0.190E+00, 0.319E+00]  d Energy = 0.2545447E+00 0.591E-05
 d Force = 0.2478733E+01[ 0.205E+01, 0.291E+01]  d Ewald  = 0.2478677E+01 0.559E-04


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    0.9873
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.622946  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -926.734496 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8398: real time    0.8459
    FEWALD:  cpu time    0.0357: real time    0.0357

 real space projection operators:
  total allocation   :      15884.44 KBytes
  max/ min on nodes  :       7970.56       7913.88

    ORTHCH:  cpu time    0.9155: real time    0.9166
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
     LOOP+:  cpu time   32.8185: real time   32.8767


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1990: real time    0.2013
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.6532: real time   10.6666
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5135: real time    0.5144
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.4099: real time   11.4265

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2992539E+00  (-0.1154259E-02)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6806668 magnetization 

  free energy =  -0.936922208032E+03  energy without entropy=  -0.936803459098E+03


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.1723: real time    9.1836
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5121: real time    0.5130
    MIXING:  cpu time    0.0501: real time    0.0501
    --------------------------------------------
      LOOP:  cpu time    9.9589: real time    9.9715

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1084950E-03  (-0.1141666E-03)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6808059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4848
  2.6051  2.6051  2.5907  2.5907  2.5119  2.4659  2.4659  2.3872  2.2411  2.2411
  2.1867  2.0286  2.0286  1.7546  1.6908  1.6908  1.3750  1.3750  0.3889  0.3889
  0.5566  0.5566  0.8430  0.8430  1.0830  1.0830  0.7901  0.7901  1.2682  1.1420
  1.1420  1.0761  0.8766  0.8766  0.7653  0.7653  0.8693

  free energy =  -0.936922316527E+03  energy without entropy=  -0.936803643727E+03


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1979: real time    0.2098
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7650: real time    5.7723
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9983: real time    6.0175

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.4040507E-05  (-0.2540592E-05)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6808059 magnetization 

  free energy =  -0.936922312487E+03  energy without entropy=  -0.936803686109E+03


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




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


    CHARGE:  cpu time    0.5134: real time    0.5141
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9654: real time    1.9678
    FORCOR:  cpu time    0.4319: real time    0.4322
    FORHAR:  cpu time    0.2719: real time    0.2722
    MIXING:  cpu time    0.0530: real time    0.0531
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -936.92231249 eV

  energy  without entropy=     -936.80368611  energy(sigma->0) =     -936.88277036
 
 d Force = 0.2994222E+00[ 0.235E+00, 0.364E+00]  d Energy = 0.2993661E+00 0.561E-04
 d Force = 0.2900917E+01[ 0.247E+01, 0.333E+01]  d Ewald  = 0.2900875E+01 0.420E-04


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    0.9851
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -936.922312  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -927.033862 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8365: real time    0.8423
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15887.12 KBytes
  max/ min on nodes  :       7972.00       7915.12

    ORTHCH:  cpu time    0.9144: real time    0.9154
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
     LOOP+:  cpu time   32.8722: real time   32.9356


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1985: real time    0.2016
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.8855: real time   10.8990
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5112: real time    0.5118
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.6395: real time   11.6566

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) :-0.3389629E+00  (-0.1078979E-02)
 number of electron     768.0000005 magnetization 
 augmentation part       -9.6793944 magnetization 

  free energy =  -0.937261279384E+03  energy without entropy=  -0.937139455678E+03


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.9278: real time    8.9420
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5134: real time    0.5140
    MIXING:  cpu time    0.0568: real time    0.0568
    --------------------------------------------
      LOOP:  cpu time    9.7224: real time    9.7376

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.8873717E-04  (-0.1222772E-03)
 number of electron     768.0000005 magnetization 
 augmentation part       -9.6795258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4819
  2.7264  2.5283  2.5283  2.5858  2.5462  2.4851  2.4851  2.3193  2.2093  2.2093
  2.1691  1.9935  1.9935  1.8653  1.8653  1.8892  0.3281  0.5643  0.5643  0.8010
  0.8010  1.3752  1.3752  1.2242  1.2242  1.0372  1.0372  1.2767  1.1449  1.1449
  0.8034  0.8034  0.6549  0.6549  1.1753  0.9693  0.7849  0.7849  0.8666

  free energy =  -0.937261368121E+03  energy without entropy=  -0.937139439487E+03


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1976: real time    0.1992
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7638: real time    5.7714
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9968: real time    6.0059

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2100394E-05  (-0.4784983E-05)
 number of electron     768.0000005 magnetization 
 augmentation part       -9.6795258 magnetization 

  free energy =  -0.937261370221E+03  energy without entropy=  -0.937139449052E+03


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




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


    CHARGE:  cpu time    0.5160: real time    0.5167
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9128: real time    1.9152
    FORCOR:  cpu time    0.4314: real time    0.4318
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0504: real time    0.0504
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -937.26137022 eV

  energy  without entropy=     -937.13944905  energy(sigma->0) =     -937.22072983
 
 d Force = 0.3392291E+00[ 0.275E+00, 0.403E+00]  d Energy = 0.3390577E+00 0.171E-03
 d Force = 0.3281306E+01[ 0.285E+01, 0.371E+01]  d Ewald  = 0.3281281E+01 0.248E-04


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    0.9832
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -937.261370  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -927.372920 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time    0.8413: real time    0.8469
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15888.81 KBytes
  max/ min on nodes  :       7972.38       7916.44

    ORTHCH:  cpu time    0.9228: real time    0.9238
 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.981
     LOOP+:  cpu time   32.8240: real time   32.8805


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1982: real time    0.2009
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.0584: real time   10.0703
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5162: real time    0.5168
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   10.8168: real time   10.8321

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3722793E+00  (-0.1082417E-02)
 number of electron     768.0000008 magnetization 
 augmentation part       -9.6779729 magnetization 

  free energy =  -0.937633647415E+03  energy without entropy=  -0.937507671443E+03


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6131: real time    8.6272
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5167: real time    0.5173
    MIXING:  cpu time    0.0475: real time    0.0476
    --------------------------------------------
      LOOP:  cpu time    9.4016: real time    9.4168

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.9093899E-04  (-0.1083288E-03)
 number of electron     768.0000008 magnetization 
 augmentation part       -9.6782088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5115
  2.5597  2.5597  2.6800  2.5503  2.3870  2.3870  2.4400  2.3124  2.3047  2.1579
  2.1579  1.6413  1.6413  1.9414  1.9414  1.7941  1.7941  1.2939  1.2939  0.8609
  0.8609  1.2254  1.2254  1.2348  0.9376  0.9376  0.6252  0.6252  0.4759  1.0222
  0.6823  0.6823  0.7487  0.7487  0.7922  0.8910

  free energy =  -0.937633738354E+03  energy without entropy=  -0.937507794993E+03


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2025: real time    0.2190
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.6683: real time    5.6756
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9060: real time    5.9299

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.2210654E-05  (-0.2500454E-05)
 number of electron     768.0000008 magnetization 
 augmentation part       -9.6782088 magnetization 

  free energy =  -0.937633740564E+03  energy without entropy=  -0.937507851530E+03


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




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


    CHARGE:  cpu time    0.5135: real time    0.5142
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9537: real time    1.9559
    FORCOR:  cpu time    0.4326: real time    0.4329
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0498: real time    0.0499
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -937.63374056 eV

  energy  without entropy=     -937.50785153  energy(sigma->0) =     -937.59177755
 
 d Force = 0.3726137E+00[ 0.308E+00, 0.437E+00]  d Energy = 0.3723703E+00 0.243E-03
 d Force = 0.3608526E+01[ 0.317E+01, 0.404E+01]  d Ewald  = 0.3608524E+01 0.202E-05


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


    POTLOK:  cpu time    0.2219: real time    0.2221


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


scaling velocities: factor=    0.9816
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -937.633741  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -927.745290 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8365: real time    0.8422
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15888.12 KBytes
  max/ min on nodes  :       7976.62       7911.50

    ORTHCH:  cpu time    0.9079: real time    0.9089
 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
     LOOP+:  cpu time   31.6097: real time   31.6792


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1987: real time    0.2218
    SETDIJ:  cpu time    0.0349: real time    0.0349
     EDDAV:  cpu time   10.6546: real time   10.6687
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5168: real time    0.5174
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.4147: real time   11.4526

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3987910E+00  (-0.1066869E-02)
 number of electron     768.0000011 magnetization 
 augmentation part       -9.6766176 magnetization 

  free energy =  -0.938032529354E+03  energy without entropy=  -0.937902054291E+03


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7942: real time    8.8061
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5177: real time    0.5184
    MIXING:  cpu time    0.0533: real time    0.0534
    --------------------------------------------
      LOOP:  cpu time    9.5900: real time    9.6030

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.1036071E-03  (-0.1116307E-03)
 number of electron     768.0000011 magnetization 
 augmentation part       -9.6768814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4747
  2.2806  2.2806  2.4304  2.4304  2.5706  2.5706  2.4408  2.4408  2.4548  2.2457
  2.2457  2.2427  1.8089  1.8089  1.6140  1.6140  1.7994  0.2641  0.8792  0.8792
  1.2841  1.2841  1.2813  1.2813  1.0768  1.0768  0.6043  0.6043  1.2051  0.7714
  0.7714  0.5666  0.6658  0.7649  0.7649  1.0163  0.8294  0.8891

  free energy =  -0.938032632961E+03  energy without entropy=  -0.937902121812E+03


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1972: real time    0.1984
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7761: real time    5.7833
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.0086: real time    6.0171

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3605346E-05  (-0.1711397E-05)
 number of electron     768.0000011 magnetization 
 augmentation part       -9.6768814 magnetization 

  free energy =  -0.938032629356E+03  energy without entropy=  -0.937902101090E+03


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




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


    CHARGE:  cpu time    0.5129: real time    0.5136
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9603: real time    1.9626
    FORCOR:  cpu time    0.4308: real time    0.4317
    FORHAR:  cpu time    0.2718: real time    0.2721
    MIXING:  cpu time    0.0563: real time    0.0564
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -938.03262936 eV

  energy  without entropy=     -937.90210109  energy(sigma->0) =     -937.98911993
 
 d Force = 0.3989724E+00[ 0.335E+00, 0.463E+00]  d Energy = 0.3988888E+00 0.836E-04
 d Force = 0.3875111E+01[ 0.343E+01, 0.432E+01]  d Ewald  = 0.3875135E+01-0.239E-04


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    0.9803
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -938.032629  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -928.144179 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8425: real time    0.8489
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15894.44 KBytes
  max/ min on nodes  :       7980.06       7914.38

    ORTHCH:  cpu time    0.9062: real time    0.9072
 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.976
     LOOP+:  cpu time   32.5127: real time   32.5888


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1988: real time    0.2010
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.6192: real time   10.6324
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5157: real time    0.5163
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   11.3779: real time   11.3940

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.4181559E+00  (-0.1075953E-02)
 number of electron     768.0000012 magnetization 
 augmentation part       -9.6752963 magnetization 

  free energy =  -0.938450788911E+03  energy without entropy=  -0.938314867287E+03


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1911: real time    0.1915
    SETDIJ:  cpu time    0.0318: real time    0.0318
     EDDAV:  cpu time    8.6898: real time    8.7008
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5130: real time    0.5137
    MIXING:  cpu time    0.0506: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time    9.4772: real time    9.4894

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.9747890E-04  (-0.1166510E-03)
 number of electron     768.0000012 magnetization 
 augmentation part       -9.6755377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4985
  2.6204  2.6204  2.5769  2.5446  2.4221  2.4221  2.1086  2.1086  2.3023  2.1953
  2.1953  2.2000  1.0181  1.0181  1.9893  1.5336  1.5336  1.6485  1.6485  0.6768
  0.6768  1.1678  1.1678  0.7931  0.7931  1.2197  1.2197  0.6484  0.6484  0.5713
  0.9625  0.9625  0.7121  0.7331  0.7878

  free energy =  -0.938450886390E+03  energy without entropy=  -0.938314952305E+03


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2304: real time    0.2385
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7498: real time    5.7575
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    6.0155: real time    6.0313

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.6159826E-06  (-0.1500799E-05)
 number of electron     768.0000012 magnetization 
 augmentation part       -9.6755377 magnetization 

  free energy =  -0.938450885774E+03  energy without entropy=  -0.938314968485E+03


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




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


    CHARGE:  cpu time    0.5135: real time    0.5142
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9503: real time    1.9529
    FORCOR:  cpu time    0.4316: real time    0.4320
    FORHAR:  cpu time    0.2720: real time    0.2722
    MIXING:  cpu time    0.0471: real time    0.0472
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -938.45088577 eV

  energy  without entropy=     -938.31496849  energy(sigma->0) =     -938.40558001
 
 d Force = 0.4183063E+00[ 0.354E+00, 0.482E+00]  d Energy = 0.4182564E+00 0.499E-04
 d Force = 0.4077367E+01[ 0.363E+01, 0.452E+01]  d Ewald  = 0.4077418E+01-0.515E-04


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


    POTLOK:  cpu time    0.2219: real time    0.2223


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


scaling velocities: factor=    0.9793
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -938.450886  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -928.562436 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8407: real time    0.8456
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15890.75 KBytes
  max/ min on nodes  :       7977.00       7913.75

    ORTHCH:  cpu time    0.9085: real time    0.9097
 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.975
     LOOP+:  cpu time   32.3537: real time   32.4126


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1986: real time    0.2014
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    9.4810: real time    9.4917
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5126: real time    0.5132
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   10.2363: real time   10.2504

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4307299E+00  (-0.1029621E-02)
 number of electron     768.0000013 magnetization 
 augmentation part       -9.6738916 magnetization 

  free energy =  -0.938881616247E+03  energy without entropy=  -0.938739482660E+03


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7423: real time    8.7558
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    8.9668: real time    8.9808

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.9110843E-04  (-0.9154698E-04)
 number of electron     768.0000013 magnetization 
 augmentation part       -9.6738916 magnetization 

  free energy =  -0.938881707355E+03  energy without entropy=  -0.938739595061E+03


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




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


    CHARGE:  cpu time    0.5163: real time    0.5169
    FORLOC:  cpu time    0.2470: real time    0.2474
    FORNL :  cpu time    1.9522: real time    1.9543
    FORCOR:  cpu time    0.4323: real time    0.4326
    FORHAR:  cpu time    0.2724: real time    0.2726
    MIXING:  cpu time    0.0500: real time    0.0500
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -938.88170735 eV

  energy  without entropy=     -938.73959506  energy(sigma->0) =     -938.83433659
 
 d Force = 0.4308000E+00[ 0.367E+00, 0.495E+00]  d Energy = 0.4308216E+00-0.216E-04
 d Force = 0.4214153E+01[ 0.376E+01, 0.466E+01]  d Ewald  = 0.4214235E+01-0.814E-04


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    0.9787
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0002: real time    0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -938.881707  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -928.993257 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8444: real time    0.8507
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15883.38 KBytes
  max/ min on nodes  :       7974.12       7909.25

    ORTHCH:  cpu time    0.9211: real time    0.9223
 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.974
     LOOP+:  cpu time   24.7273: real time   24.7713


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2140: real time    0.2163
    SETDIJ:  cpu time    0.0354: real time    0.0354
     EDDAV:  cpu time    9.6164: real time    9.6290
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5143: real time    0.5149
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   10.3898: real time   10.4054

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.4370063E+00  (-0.1086634E-02)
 number of electron     768.0000016 magnetization 
 augmentation part       -9.6723137 magnetization 

  free energy =  -0.939318622516E+03  energy without entropy=  -0.939169372148E+03


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1923
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6764: real time    8.6875
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    8.9012: real time    8.9127

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.8723037E-04  (-0.9076355E-04)
 number of electron     768.0000016 magnetization 
 augmentation part       -9.6723137 magnetization 

  free energy =  -0.939318709747E+03  energy without entropy=  -0.939169434871E+03


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




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


    CHARGE:  cpu time    0.5164: real time    0.5171
    FORLOC:  cpu time    0.2298: real time    0.2300
    FORNL :  cpu time    1.9597: real time    1.9625
    FORCOR:  cpu time    0.4316: real time    0.4320
    FORHAR:  cpu time    0.2720: real time    0.2722
    MIXING:  cpu time    0.0529: real time    0.0530
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -939.31870975 eV

  energy  without entropy=     -939.16943487  energy(sigma->0) =     -939.26895145
 
 d Force = 0.4370322E+00[ 0.374E+00, 0.500E+00]  d Energy = 0.4370024E+00 0.298E-04
 d Force = 0.4287069E+01[ 0.383E+01, 0.474E+01]  d Ewald  = 0.4287176E+01-0.107E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2216


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


scaling velocities: factor=    0.9784
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -939.318710  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -929.430260 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8359: real time    0.8415
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15880.88 KBytes
  max/ min on nodes  :       7974.25       7906.62

    ORTHCH:  cpu time    0.9162: real time    0.9174
 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.974
     LOOP+:  cpu time   24.7941: real time   24.8370


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1989: real time    0.2009
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.1453: real time   10.1586
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5142: real time    0.5149
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   10.9027: real time   10.9187

 eigenvalue-minimisations  :  1332
 total energy-change (2. order) :-0.4376081E+00  (-0.1197526E-02)
 number of electron     768.0000019 magnetization 
 augmentation part       -9.6710919 magnetization 

  free energy =  -0.939756230585E+03  energy without entropy=  -0.939598832905E+03


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7038: real time    8.7159
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5134: real time    0.5141
    MIXING:  cpu time    0.0568: real time    0.0569
    --------------------------------------------
      LOOP:  cpu time    9.4985: real time    9.5117

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1024348E-03  (-0.1159721E-03)
 number of electron     768.0000019 magnetization 
 augmentation part       -9.6712605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4508
  2.6266  2.6266  2.6054  2.5349  2.4834  2.4834  2.1461  2.1461  2.3147  2.2895
  2.2895  2.1744  1.6290  1.6290  1.8743  1.6749  1.6749  1.1318  1.1318  0.8876
  0.8876  1.3396  1.3396  1.1331  1.1331  0.7711  0.7711  0.3848  0.8605  0.8605
  0.5928  0.5928  0.9839  0.9839  0.6914  0.6914  0.6904  0.6904  0.8287

  free energy =  -0.939756333019E+03  energy without entropy=  -0.939598964750E+03


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7342: real time    5.7427
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9587: real time    5.9676

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3884801E-05  (-0.1444905E-05)
 number of electron     768.0000019 magnetization 
 augmentation part       -9.6712605 magnetization 

  free energy =  -0.939756329135E+03  energy without entropy=  -0.939598962161E+03


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




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


    CHARGE:  cpu time    0.5189: real time    0.5195
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9673: real time    1.9698
    FORCOR:  cpu time    0.4316: real time    0.4319
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0505: real time    0.0506
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -939.75632913 eV

  energy  without entropy=     -939.59896216  energy(sigma->0) =     -939.70387348
 
 d Force = 0.4377118E+00[ 0.375E+00, 0.501E+00]  d Energy = 0.4376194E+00 0.924E-04
 d Force = 0.4300283E+01[ 0.384E+01, 0.476E+01]  d Ewald  = 0.4300421E+01-0.138E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2217


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


scaling velocities: factor=    0.9784
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -939.756329  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -929.867879 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time    0.8377: real time    0.8436
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15885.00 KBytes
  max/ min on nodes  :       7978.06       7906.94

    ORTHCH:  cpu time    0.9036: real time    0.9047
 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.975
     LOOP+:  cpu time   31.8606: real time   31.9145


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1978: real time    0.2014
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.0782: real time   11.0930
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5140: real time    0.5147
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.8340: real time   11.8532

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4333945E+00  (-0.1250930E-02)
 number of electron     768.0000022 magnetization 
 augmentation part       -9.6696152 magnetization 

  free energy =  -0.940189727478E+03  energy without entropy=  -0.940023271379E+03


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1925
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7241: real time    8.7389
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5160: real time    0.5166
    MIXING:  cpu time    0.0472: real time    0.0473
    --------------------------------------------
      LOOP:  cpu time    9.5121: real time    9.5280

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1091691E-03  (-0.1238887E-03)
 number of electron     768.0000022 magnetization 
 augmentation part       -9.6697281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4704
  2.6364  2.6364  2.5571  2.5571  2.4646  2.4646  2.4312  2.2897  2.2046  2.1574
  2.1574  1.9438  1.9438  1.7475  1.7475  1.2167  1.2167  1.5053  1.5053  1.0548
  1.0548  0.5437  0.5437  0.6813  0.6813  0.5354  0.5354  0.8680  0.8680  0.5935
  1.0601  1.0601  1.0375  0.7227  0.8559  0.8559

  free energy =  -0.940189836647E+03  energy without entropy=  -0.940023453312E+03


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1919: real time    0.1923
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7325: real time    5.7395
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9572: real time    5.9646

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1409509E-05  (-0.1948214E-05)
 number of electron     768.0000022 magnetization 
 augmentation part       -9.6697281 magnetization 

  free energy =  -0.940189835237E+03  energy without entropy=  -0.940023430560E+03


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




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


    CHARGE:  cpu time    0.5167: real time    0.5174
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9491: real time    1.9514
    FORCOR:  cpu time    0.4318: real time    0.4321
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0498: real time    0.0499
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.18983524 eV

  energy  without entropy=     -940.02343056  energy(sigma->0) =     -940.13436701
 
 d Force = 0.4335316E+00[ 0.371E+00, 0.496E+00]  d Energy = 0.4335061E+00 0.255E-04
 d Force = 0.4259516E+01[ 0.380E+01, 0.472E+01]  d Ewald  = 0.4259680E+01-0.164E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    0.9786
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -940.189835  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -930.301385 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8408: real time    0.8473
    FEWALD:  cpu time    0.0354: real time    0.0355

 real space projection operators:
  total allocation   :      15888.38 KBytes
  max/ min on nodes  :       7979.94       7908.44

    ORTHCH:  cpu time    0.9229: real time    0.9240
 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.976
     LOOP+:  cpu time   32.8050: real time   32.8631


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2309: real time    0.2334
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.4183: real time   11.4343
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5171: real time    0.5177
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   12.2106: real time   12.2297

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4253416E+00  (-0.1249230E-02)
 number of electron     768.0000022 magnetization 
 augmentation part       -9.6677395 magnetization 

  free energy =  -0.940615178207E+03  energy without entropy=  -0.940438843315E+03


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.8340: real time    8.8455
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5166: real time    0.5173
    MIXING:  cpu time    0.0533: real time    0.0533
    --------------------------------------------
      LOOP:  cpu time    9.6282: real time    9.6409

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1451974E-03  (-0.1496974E-03)
 number of electron     768.0000022 magnetization 
 augmentation part       -9.6680666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4583
  2.7018  2.6333  2.6333  2.3925  2.3925  2.4976  2.3790  2.3790  2.3607  2.1723
  2.1723  1.9346  1.9346  1.9115  1.2952  1.2952  1.6535  1.5255  1.5255  1.1738
  1.1738  0.4441  0.4441  0.8279  0.8279  0.7848  0.7848  0.6461  0.6461  1.0696
  1.0696  0.9883  0.9883  0.7770  0.7770  0.6859  0.6859  0.8306

  free energy =  -0.940615323405E+03  energy without entropy=  -0.940438935736E+03


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1935: real time    0.1939
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7424: real time    5.7496
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.9685: real time    5.9763

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.5478068E-06  (-0.1857528E-05)
 number of electron     768.0000022 magnetization 
 augmentation part       -9.6680666 magnetization 

  free energy =  -0.940615323953E+03  energy without entropy=  -0.940438923799E+03


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




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


    CHARGE:  cpu time    0.5063: real time    0.5070
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9627: real time    1.9655
    FORCOR:  cpu time    0.4317: real time    0.4321
    FORHAR:  cpu time    0.2720: real time    0.2722
    MIXING:  cpu time    0.0563: real time    0.0564
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.61532395 eV

  energy  without entropy=     -940.43892380  energy(sigma->0) =     -940.55652390
 
 d Force = 0.4255816E+00[ 0.364E+00, 0.487E+00]  d Energy = 0.4254887E+00 0.928E-04
 d Force = 0.4171583E+01[ 0.371E+01, 0.463E+01]  d Ewald  = 0.4171770E+01-0.187E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    0.9790
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -940.615324  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -930.726874 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8387: real time    0.8448
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15897.69 KBytes
  max/ min on nodes  :       7983.62       7914.06

    ORTHCH:  cpu time    0.9437: real time    0.9449
 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.978
     LOOP+:  cpu time   33.3402: real time   33.4043


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2008: real time    0.2030
    SETDIJ:  cpu time    0.0349: real time    0.0349
     EDDAV:  cpu time   11.3762: real time   11.3910
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5168: real time    0.5175
    MIXING:  cpu time    0.0091: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   12.1386: real time   12.1564

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.4144459E+00  (-0.1275414E-02)
 number of electron     768.0000021 magnetization 
 augmentation part       -9.6662454 magnetization 

  free energy =  -0.941029769283E+03  energy without entropy=  -0.940842470618E+03


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.2385: real time    9.2542
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5144: real time    0.5150
    MIXING:  cpu time    0.0507: real time    0.0507
    --------------------------------------------
      LOOP:  cpu time   10.0281: real time   10.0449

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1488180E-03  (-0.1485937E-03)
 number of electron     768.0000021 magnetization 
 augmentation part       -9.6665398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4557
  2.8554  2.6125  2.5692  2.5692  2.4185  2.4185  2.1272  2.1272  2.1524  2.1524
  1.9047  1.9047  1.3687  1.3687  1.4390  1.4390  1.7258  1.5892  1.3282  1.3282
  0.9071  0.9071  1.0711  1.0711  0.6110  0.6110  0.4811  0.4811  0.4926  0.7906
  0.7906  0.9129  0.9129  0.8210  0.6877

  free energy =  -0.941029918101E+03  energy without entropy=  -0.940842642918E+03


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7888: real time    5.7972
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.0131: real time    6.0220

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1045119E-06  (-0.1524178E-05)
 number of electron     768.0000021 magnetization 
 augmentation part       -9.6665398 magnetization 

  free energy =  -0.941029917997E+03  energy without entropy=  -0.940842665348E+03


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




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


    CHARGE:  cpu time    0.5377: real time    0.5381
    FORLOC:  cpu time    0.2476: real time    0.2478
    FORNL :  cpu time    1.9709: real time    1.9734
    FORCOR:  cpu time    0.4320: real time    0.4327
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0470: real time    0.0470
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.02991800 eV

  energy  without entropy=     -940.84266535  energy(sigma->0) =     -940.96750045
 
 d Force = 0.4146668E+00[ 0.354E+00, 0.475E+00]  d Energy = 0.4145940E+00 0.727E-04
 d Force = 0.4043457E+01[ 0.358E+01, 0.451E+01]  d Ewald  = 0.4043665E+01-0.208E-03


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


    POTLOK:  cpu time    0.2210: real time    0.2216


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


scaling velocities: factor=    0.9795
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -941.029918  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -931.141468 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8371: real time    0.8428
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15897.44 KBytes
  max/ min on nodes  :       7982.31       7915.12

    ORTHCH:  cpu time    0.9115: real time    0.9126
 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.980
     LOOP+:  cpu time   33.7317: real time   33.7953


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1986: real time    0.2132
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.3674: real time   11.3871
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5136: real time    0.5142
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   12.1235: real time   12.1586

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4014922E+00  (-0.1368197E-02)
 number of electron     768.0000018 magnetization 
 augmentation part       -9.6647797 magnetization 

  free energy =  -0.941431410330E+03  energy without entropy=  -0.941232614098E+03


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.8270: real time    8.8397
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5117: real time    0.5124
    MIXING:  cpu time    0.0502: real time    0.0503
    --------------------------------------------
      LOOP:  cpu time    9.6135: real time    9.6274

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1342136E-03  (-0.1397763E-03)
 number of electron     768.0000018 magnetization 
 augmentation part       -9.6649595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4328
  2.7640  2.6098  2.6098  2.6046  2.4284  2.4284  2.2356  2.2356  2.1607  2.1607
  1.9026  1.8358  1.8358  1.6334  1.6334  1.3644  1.3644  1.5423  1.0794  1.0794
  1.3696  0.3400  0.6478  0.6478  0.7692  0.7692  1.0789  1.0789  1.1286  0.9303
  0.9303  0.6502  0.6502  0.5224  0.7325  0.6876  0.5728

  free energy =  -0.941431544544E+03  energy without entropy=  -0.941232755641E+03


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1931
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7476: real time    5.7557
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.9721: real time    5.9815

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.2139386E-06  (-0.1068317E-05)
 number of electron     768.0000018 magnetization 
 augmentation part       -9.6649595 magnetization 

  free energy =  -0.941431544330E+03  energy without entropy=  -0.941232756040E+03


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




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


    CHARGE:  cpu time    0.5148: real time    0.5155
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9585: real time    1.9612
    FORCOR:  cpu time    0.4324: real time    0.4328
    FORHAR:  cpu time    0.2724: real time    0.2726
    MIXING:  cpu time    0.0530: real time    0.0531
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.43154433 eV

  energy  without entropy=     -941.23275604  energy(sigma->0) =     -941.36528157
 
 d Force = 0.4016989E+00[ 0.342E+00, 0.461E+00]  d Energy = 0.4016263E+00 0.726E-04
 d Force = 0.3882579E+01[ 0.342E+01, 0.434E+01]  d Ewald  = 0.3882803E+01-0.225E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2215


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


scaling velocities: factor=    0.9801
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -941.431544  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -931.543094 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8418: real time    0.8481
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15896.06 KBytes
  max/ min on nodes  :       7980.38       7915.69

    ORTHCH:  cpu time    0.9155: real time    0.9168
 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.982
     LOOP+:  cpu time   33.2159: real time   33.2908


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1953: real time    0.2087
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.3891: real time   11.4138
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5180: real time    0.5186
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   12.1467: real time   12.1855

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3872679E+00  (-0.1312758E-02)
 number of electron     768.0000016 magnetization 
 augmentation part       -9.6632103 magnetization 

  free energy =  -0.941818812419E+03  energy without entropy=  -0.941607960241E+03


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7527: real time    8.7653
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5121: real time    0.5128
    MIXING:  cpu time    0.0567: real time    0.0568
    --------------------------------------------
      LOOP:  cpu time    9.5459: real time    9.5596

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.1428147E-03  (-0.1487084E-03)
 number of electron     768.0000016 magnetization 
 augmentation part       -9.6633422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4113
  2.7941  2.6194  2.6194  2.5813  2.4707  2.2066  2.2066  2.3429  2.2001  2.0064
  1.9089  1.9089  1.9056  1.6483  1.6483  1.6209  1.3528  1.3528  1.1359  1.1359
  1.1993  1.1993  0.8756  0.8756  1.2774  0.6325  0.6325  1.1289  0.7338  0.7338
  0.8775  0.8775  0.4617  0.5482  0.5482  0.7895  0.6889  0.6889  0.6060

  free energy =  -0.941818955234E+03  energy without entropy=  -0.941608118505E+03


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2106: real time    0.2209
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.5995: real time    5.6077
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.8456: real time    5.8641

 eigenvalue-minimisations  :   600
 total energy-change (2. order) :-0.9184296E-06  (-0.1080485E-05)
 number of electron     768.0000016 magnetization 
 augmentation part       -9.6633422 magnetization 

  free energy =  -0.941818956153E+03  energy without entropy=  -0.941608123085E+03


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




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


    CHARGE:  cpu time    0.5152: real time    0.5164
    FORLOC:  cpu time    0.2295: real time    0.2297
    FORNL :  cpu time    1.9681: real time    1.9709
    FORCOR:  cpu time    0.4325: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0503: real time    0.0504
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.81895615 eV

  energy  without entropy=     -941.60812309  energy(sigma->0) =     -941.74867846
 
 d Force = 0.3875101E+00[ 0.329E+00, 0.446E+00]  d Energy = 0.3874118E+00 0.983E-04
 d Force = 0.3696295E+01[ 0.324E+01, 0.416E+01]  d Ewald  = 0.3696534E+01-0.238E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    0.9808
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -941.818956  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -931.930506 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8382: real time    0.8444
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15893.69 KBytes
  max/ min on nodes  :       7980.88       7912.81

    ORTHCH:  cpu time    0.9153: real time    0.9165
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.983
     LOOP+:  cpu time   33.0487: real time   33.1375


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1992: real time    0.2017
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.2450: real time   11.2663
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5144: real time    0.5150
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   12.0025: real time   12.0270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3724156E+00  (-0.1405179E-02)
 number of electron     768.0000017 magnetization 
 augmentation part       -9.6615020 magnetization 

  free energy =  -0.942191370828E+03  energy without entropy=  -0.941968183689E+03


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1922: real time    0.1927
    SETDIJ:  cpu time    0.0318: real time    0.0319
     EDDAV:  cpu time    9.2223: real time    9.2370
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5167: real time    0.5174
    MIXING:  cpu time    0.0473: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time   10.0114: real time   10.0274

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1367600E-03  (-0.1364648E-03)
 number of electron     768.0000017 magnetization 
 augmentation part       -9.6616624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3911
  2.7106  2.5794  2.5794  2.5047  2.2514  2.2514  2.3756  2.3756  2.2579  1.8929
  1.8929  1.7800  1.4745  1.4745  0.8918  0.8918  0.8921  0.8921  0.6602  0.6602
  1.2936  1.2936  1.1159  1.1159  1.2866  1.2440  1.2440  0.5201  0.5201  0.5708
  0.5708  0.8527  0.8527  0.6671  0.7437  0.8970

  free energy =  -0.942191507588E+03  energy without entropy=  -0.941968345833E+03


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1971: real time    0.1982
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7070: real time    5.7165
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.9395: real time    5.9500

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.3219502E-06  (-0.1310163E-05)
 number of electron     768.0000017 magnetization 
 augmentation part       -9.6616624 magnetization 

  free energy =  -0.942191507910E+03  energy without entropy=  -0.941968348326E+03


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




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


    CHARGE:  cpu time    0.5134: real time    0.5146
    FORLOC:  cpu time    0.2296: real time    0.2297
    FORNL :  cpu time    1.9644: real time    1.9671
    FORCOR:  cpu time    0.4321: real time    0.4327
    FORHAR:  cpu time    0.2724: real time    0.2726
    MIXING:  cpu time    0.0497: real time    0.0498
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -942.19150791 eV

  energy  without entropy=     -941.96834833  energy(sigma->0) =     -942.11712138
 
 d Force = 0.3726445E+00[ 0.315E+00, 0.430E+00]  d Energy = 0.3725518E+00 0.927E-04
 d Force = 0.3491318E+01[ 0.303E+01, 0.395E+01]  d Ewald  = 0.3491567E+01-0.249E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    0.9815
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -942.191508  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -932.303058 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8357: real time    0.8421
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15894.50 KBytes
  max/ min on nodes  :       7981.88       7912.62

    ORTHCH:  cpu time    0.9060: real time    0.9112
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.985
     LOOP+:  cpu time   33.4453: real time   33.5175


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2700: real time    0.2735
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.6891: real time   11.7045
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5133: real time    0.5140
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   12.5167: real time   12.5363

 eigenvalue-minimisations  :  1572
 total energy-change (2. order) :-0.3572060E+00  (-0.1550367E-02)
 number of electron     768.0000021 magnetization 
 augmentation part       -9.6597613 magnetization 

  free energy =  -0.942548713634E+03  energy without entropy=  -0.942313206917E+03


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1921: real time    0.1925
    SETDIJ:  cpu time    0.0319: real time    0.0320
     EDDAV:  cpu time    9.2463: real time    9.2587
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5139: real time    0.5145
    MIXING:  cpu time    0.0531: real time    0.0532
    --------------------------------------------
      LOOP:  cpu time   10.0380: real time   10.0516

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1589513E-03  (-0.1612745E-03)
 number of electron     768.0000021 magnetization 
 augmentation part       -9.6599186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3826
  2.7084  2.5325  2.5325  2.4737  2.4737  2.4822  2.2105  2.2105  2.1657  1.8564
  1.8564  1.5875  1.5875  1.7188  0.9270  0.9270  0.9551  0.9551  1.1498  1.1498
  1.3850  1.3850  0.3724  0.5975  0.5975  1.1223  1.1223  0.8497  0.8497  0.5541
  0.5541  0.6068  0.7479  0.8216  0.8216  1.2519  1.2519  1.1874

  free energy =  -0.942548872586E+03  energy without entropy=  -0.942313402133E+03


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2025: real time    0.2090
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    5.6690: real time    5.6766
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9069: real time    5.9210

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.5919137E-06  (-0.1412176E-05)
 number of electron     768.0000021 magnetization 
 augmentation part       -9.6599186 magnetization 

  free energy =  -0.942548871994E+03  energy without entropy=  -0.942313392092E+03


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




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


    CHARGE:  cpu time    0.5208: real time    0.5218
    FORLOC:  cpu time    0.2295: real time    0.2297
    FORNL :  cpu time    1.9293: real time    1.9358
    FORCOR:  cpu time    0.4324: real time    0.4328
    FORHAR:  cpu time    0.2724: real time    0.2726
    MIXING:  cpu time    0.0566: real time    0.0566
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -942.54887199 eV

  energy  without entropy=     -942.31339209  energy(sigma->0) =     -942.47037869
 
 d Force = 0.3573790E+00[ 0.301E+00, 0.414E+00]  d Energy = 0.3573641E+00 0.149E-04
 d Force = 0.3273664E+01[ 0.282E+01, 0.373E+01]  d Ewald  = 0.3273922E+01-0.258E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    0.9823
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -942.548872  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -932.660422 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8429: real time    0.8497
    FEWALD:  cpu time    0.0354: real time    0.0355

 real space projection operators:
  total allocation   :      15896.31 KBytes
  max/ min on nodes  :       7982.00       7914.31

    ORTHCH:  cpu time    0.9123: real time    0.9135
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time   33.9460: real time   34.0140


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1996: real time    0.2025
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.6348: real time   11.6504
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5126: real time    0.5132
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   12.3913: real time   12.4104

 eigenvalue-minimisations  :  1572
 total energy-change (2. order) :-0.3418842E+00  (-0.1578278E-02)
 number of electron     768.0000026 magnetization 
 augmentation part       -9.6579219 magnetization 

  free energy =  -0.942890756832E+03  energy without entropy=  -0.942643168097E+03


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1914: real time    0.1918
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    8.6543: real time    8.6658
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5122: real time    0.5129
    MIXING:  cpu time    0.0503: real time    0.0503
    --------------------------------------------
      LOOP:  cpu time    9.4409: real time    9.4536

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1428405E-03  (-0.1483778E-03)
 number of electron     768.0000026 magnetization 
 augmentation part       -9.6580797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3803
  2.7265  2.5248  2.5248  2.5213  2.5213  2.1194  2.1194  1.9773  1.9773  1.6876
  1.6876  1.2958  1.2958  1.7618  1.4422  1.4422  0.9575  0.9575  1.4961  0.6886
  0.6886  0.4112  0.4770  0.6755  0.6755  1.2632  1.2632  1.0229  1.0229  0.6494
  0.8506  0.8506  0.7975  0.9693  0.9693

  free energy =  -0.942890899672E+03  energy without entropy=  -0.942643322630E+03


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1977: real time    0.1993
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7497: real time    5.7616
       DOS:  cpu time    0.0009: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9829: real time    5.9964

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.6523114E-06  (-0.1032112E-05)
 number of electron     768.0000026 magnetization 
 augmentation part       -9.6580797 magnetization 

  free energy =  -0.942890899020E+03  energy without entropy=  -0.942643330734E+03


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




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


    CHARGE:  cpu time    0.5166: real time    0.5176
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9643: real time    1.9669
    FORCOR:  cpu time    0.4318: real time    0.4325
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0471: real time    0.0471
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -942.89089902 eV

  energy  without entropy=     -942.64333073  energy(sigma->0) =     -942.80837626
 
 d Force = 0.3419518E+00[ 0.286E+00, 0.398E+00]  d Energy = 0.3420270E+00-0.753E-04
 d Force = 0.3048817E+01[ 0.260E+01, 0.350E+01]  d Ewald  = 0.3049080E+01-0.263E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2216


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


scaling velocities: factor=    0.9830
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -942.890899  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -933.002449 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8378: real time    0.8436
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15897.81 KBytes
  max/ min on nodes  :       7985.19       7912.62

    ORTHCH:  cpu time    0.9188: real time    0.9203
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
     LOOP+:  cpu time   33.3328: real time   33.3951


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2013: real time    0.2041
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.4614: real time   11.4752
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5141: real time    0.5147
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   12.2207: real time   12.2380

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.3266936E+00  (-0.1629482E-02)
 number of electron     768.0000031 magnetization 
 augmentation part       -9.6560430 magnetization 

  free energy =  -0.943217593295E+03  energy without entropy=  -0.942958401919E+03


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.1852: real time    9.1964
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5141: real time    0.5147
    MIXING:  cpu time    0.0501: real time    0.0502
    --------------------------------------------
      LOOP:  cpu time    9.9739: real time    9.9862

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1291550E-03  (-0.1325758E-03)
 number of electron     768.0000031 magnetization 
 augmentation part       -9.6561858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3624
  2.7191  2.5329  2.5329  2.5269  2.4773  2.1427  2.1427  2.0175  2.0175  1.7181
  1.7181  1.3136  1.3136  1.7311  1.5204  1.5204  0.9321  0.9321  1.4618  1.3794
  0.4033  0.6504  0.6504  1.0370  1.0370  0.9442  0.9442  0.6429  0.6429  0.5352
  1.0641  1.0641  0.7180  0.7180  0.8659  0.8659  0.9737

  free energy =  -0.943217722450E+03  energy without entropy=  -0.942958540745E+03


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2181: real time    0.2312
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.6658: real time    5.6738
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.9191: real time    5.9403

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.8335010E-06  (-0.9854057E-06)
 number of electron     768.0000031 magnetization 
 augmentation part       -9.6561858 magnetization 

  free energy =  -0.943217723283E+03  energy without entropy=  -0.942958551345E+03


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




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


    CHARGE:  cpu time    0.5190: real time    0.5200
    FORLOC:  cpu time    0.2299: real time    0.2300
    FORNL :  cpu time    1.9684: real time    1.9717
    FORCOR:  cpu time    0.4321: real time    0.4325
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0529: real time    0.0529
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -943.21772328 eV

  energy  without entropy=     -942.95855135  energy(sigma->0) =     -943.13133264
 
 d Force = 0.3266867E+00[ 0.272E+00, 0.381E+00]  d Energy = 0.3268243E+00-0.138E-03
 d Force = 0.2821405E+01[ 0.238E+01, 0.326E+01]  d Ewald  = 0.2821677E+01-0.272E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2220


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


scaling velocities: factor=    0.9838
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -943.217723  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -933.329273 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8390: real time    0.8455
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15896.69 KBytes
  max/ min on nodes  :       7985.62       7911.06

    ORTHCH:  cpu time    0.9119: real time    0.9131
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
     LOOP+:  cpu time   33.6275: real time   33.6956


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1992: real time    0.2023
    SETDIJ:  cpu time    0.0344: real time    0.0344
     EDDAV:  cpu time   11.5833: real time   11.5973
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5169: real time    0.5176
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   12.3436: real time   12.3613

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3115777E+00  (-0.1699458E-02)
 number of electron     768.0000033 magnetization 
 augmentation part       -9.6541126 magnetization 

  free energy =  -0.943529300184E+03  energy without entropy=  -0.943259227241E+03


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1911: real time    0.1915
    SETDIJ:  cpu time    0.0318: real time    0.0318
     EDDAV:  cpu time    8.6774: real time    8.6877
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5168: real time    0.5175
    MIXING:  cpu time    0.0566: real time    0.0566
    --------------------------------------------
      LOOP:  cpu time    9.4746: real time    9.4861

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1449162E-03  (-0.1477363E-03)
 number of electron     768.0000033 magnetization 
 augmentation part       -9.6542397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3361
  2.7252  2.4720  2.4720  2.5420  2.4937  2.2060  2.2060  2.0365  1.7776  1.7776
  1.5622  1.5622  1.3255  1.3255  1.7097  1.5972  1.5972  0.9339  0.9339  1.2710
  1.2710  0.6207  0.6207  0.3937  1.3297  0.6396  0.6396  0.5537  0.5537  0.8226
  0.8226  0.9205  0.9205  0.9794  0.9794  1.0801  0.9382  0.8066  0.6888

  free energy =  -0.943529445100E+03  energy without entropy=  -0.943259397107E+03


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2308: real time    0.2320
    SETDIJ:  cpu time    0.0318: real time    0.0318
     EDDAV:  cpu time    5.7435: real time    5.7505
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.0069: real time    6.0152

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.9994037E-06  (-0.9694148E-06)
 number of electron     768.0000033 magnetization 
 augmentation part       -9.6542397 magnetization 

  free energy =  -0.943529446099E+03  energy without entropy=  -0.943259395318E+03


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




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


    CHARGE:  cpu time    0.5143: real time    0.5150
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9543: real time    1.9567
    FORCOR:  cpu time    0.4325: real time    0.4328
    FORHAR:  cpu time    0.2721: real time    0.2723
    MIXING:  cpu time    0.0505: real time    0.0505
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -943.52944610 eV

  energy  without entropy=     -943.25939532  energy(sigma->0) =     -943.43942917
 
 d Force = 0.3116711E+00[ 0.258E+00, 0.365E+00]  d Energy = 0.3117228E+00-0.517E-04
 d Force = 0.2595247E+01[ 0.216E+01, 0.303E+01]  d Ewald  = 0.2595526E+01-0.279E-03


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


    POTLOK:  cpu time    0.2220: real time    0.2222


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


scaling velocities: factor=    0.9845
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -943.529446  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -933.640996 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8402: real time    0.8464
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15897.38 KBytes
  max/ min on nodes  :       7987.44       7909.94

    ORTHCH:  cpu time    0.9120: real time    0.9133
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   33.3200: real time   33.3734


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1960: real time    0.2010
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.0648: real time   10.0802
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5155: real time    0.5161
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   10.8205: real time   10.8414

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2968058E+00  (-0.1508344E-02)
 number of electron     768.0000031 magnetization 
 augmentation part       -9.6521546 magnetization 

  free energy =  -0.943826250925E+03  energy without entropy=  -0.943546145628E+03


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1912: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.1166: real time    9.1328
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.3405: real time    9.3577

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.9214978E-04  (-0.9310172E-04)
 number of electron     768.0000031 magnetization 
 augmentation part       -9.6521546 magnetization 

  free energy =  -0.943826343074E+03  energy without entropy=  -0.943546261010E+03


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




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


    CHARGE:  cpu time    0.5221: real time    0.5227
    FORLOC:  cpu time    0.2475: real time    0.2477
    FORNL :  cpu time    1.9769: real time    1.9793
    FORCOR:  cpu time    0.4322: real time    0.4325
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0471: real time    0.0471
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -943.82634307 eV

  energy  without entropy=     -943.54626101  energy(sigma->0) =     -943.73298239
 
 d Force = 0.2968879E+00[ 0.244E+00, 0.350E+00]  d Energy = 0.2968970E+00-0.909E-05
 d Force = 0.2373140E+01[ 0.194E+01, 0.280E+01]  d Ewald  = 0.2373429E+01-0.289E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2215


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


scaling velocities: factor=    0.9852
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0002: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -943.826343  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -933.937893 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8371: real time    0.8428
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15890.06 KBytes
  max/ min on nodes  :       7986.12       7903.94

    ORTHCH:  cpu time    0.9172: real time    0.9183
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   25.7028: real time   25.7589


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1957: real time    0.2012
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.9491: real time    8.9622
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5155: real time    0.5165
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    9.7045: real time    9.7242

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.2821014E+00  (-0.1415146E-02)
 number of electron     768.0000025 magnetization 
 augmentation part       -9.6500821 magnetization 

  free energy =  -0.944108352309E+03  energy without entropy=  -0.943819207725E+03


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.9913: real time    9.0041
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5104: real time    0.5148
    MIXING:  cpu time    0.0499: real time    0.0503
    --------------------------------------------
      LOOP:  cpu time    9.7761: real time    9.7940

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.9223364E-04  (-0.1064692E-03)
 number of electron     768.0000025 magnetization 
 augmentation part       -9.6501571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3134
  2.6530  2.4676  2.3770  2.2885  2.2169  2.2169  2.0235  2.0235  1.6908  1.6908
  1.8315  1.8315  1.3297  1.3297  1.4926  1.4926  1.1132  1.1132  1.4250  0.7314
  0.7314  1.2145  1.2145  0.5055  0.5055  0.6044  0.6044  0.6743  0.6743  0.9505
  0.9505  0.9662  0.9662  0.5510  0.6843  0.6843  0.7752

  free energy =  -0.944108444542E+03  energy without entropy=  -0.943819315697E+03


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1924
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7512: real time    5.7600
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9760: real time    5.9853

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.6704358E-06  (-0.1282539E-05)
 number of electron     768.0000025 magnetization 
 augmentation part       -9.6501571 magnetization 

  free energy =  -0.944108443872E+03  energy without entropy=  -0.943819305548E+03


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




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


    CHARGE:  cpu time    0.5116: real time    0.5124
    FORLOC:  cpu time    0.2470: real time    0.2471
    FORNL :  cpu time    1.9620: real time    1.9651
    FORCOR:  cpu time    0.4322: real time    0.4326
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0530: real time    0.0531
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -944.10844387 eV

  energy  without entropy=     -943.81930555  energy(sigma->0) =     -944.01206443
 
 d Force = 0.2821400E+00[ 0.230E+00, 0.335E+00]  d Energy = 0.2821008E+00 0.392E-04
 d Force = 0.2157202E+01[ 0.173E+01, 0.258E+01]  d Ewald  = 0.2157499E+01-0.296E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2216


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


scaling velocities: factor=    0.9859
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -944.108444  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -934.219994 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8401: real time    0.8463
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15883.19 KBytes
  max/ min on nodes  :       7982.94       7900.25

    ORTHCH:  cpu time    0.9173: real time    0.9184
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   30.9820: real time   31.0464


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1953: real time    0.2106
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.1533: real time   11.1710
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5128: real time    0.5135
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.9058: real time   11.9395

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.2673427E+00  (-0.1428456E-02)
 number of electron     768.0000016 magnetization 
 augmentation part       -9.6479144 magnetization 

  free energy =  -0.944375787244E+03  energy without entropy=  -0.944078505373E+03


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1914: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6751: real time    8.6918
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5123: real time    0.5133
    MIXING:  cpu time    0.0568: real time    0.0568
    --------------------------------------------
      LOOP:  cpu time    9.4685: real time    9.4867

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1080378E-03  (-0.1132737E-03)
 number of electron     768.0000016 magnetization 
 augmentation part       -9.6480120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3168
  2.6492  2.4827  2.3885  2.2614  2.2614  2.2552  2.2552  1.8288  1.8288  2.0266
  1.7043  1.7043  1.5688  1.5688  1.3089  1.3089  1.5001  1.1911  1.1911  1.0233
  1.0233  1.2912  1.1022  1.1022  0.7480  0.7480  0.5055  0.5055  0.9594  0.9594
  0.5838  0.5838  0.9515  0.6004  0.6004  0.5633  0.7505  0.7505  0.7179

  free energy =  -0.944375895282E+03  energy without entropy=  -0.944078631948E+03


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7424: real time    5.7513
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9669: real time    5.9763

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1155768E-05  (-0.1307828E-05)
 number of electron     768.0000016 magnetization 
 augmentation part       -9.6480120 magnetization 

  free energy =  -0.944375894126E+03  energy without entropy=  -0.944078638454E+03


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




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


    CHARGE:  cpu time    0.5173: real time    0.5180
    FORLOC:  cpu time    0.2475: real time    0.2476
    FORNL :  cpu time    1.9694: real time    1.9718
    FORCOR:  cpu time    0.4321: real time    0.4324
    FORHAR:  cpu time    0.2724: real time    0.2726
    MIXING:  cpu time    0.0504: real time    0.0505
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -944.37589413 eV

  energy  without entropy=     -944.07863845  energy(sigma->0) =     -944.27680890
 
 d Force = 0.2673681E+00[ 0.216E+00, 0.319E+00]  d Energy = 0.2674503E+00-0.821E-04
 d Force = 0.1948917E+01[ 0.153E+01, 0.237E+01]  d Ewald  = 0.1949215E+01-0.297E-03


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


    POTLOK:  cpu time    0.2212: real time    0.2217


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


scaling velocities: factor=    0.9867
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -944.375894  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -934.487444 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8377: real time    0.8432
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15880.25 KBytes
  max/ min on nodes  :       7982.00       7898.25

    ORTHCH:  cpu time    0.9156: real time    0.9167
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time   32.8868: real time   32.9683


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2051: real time    0.2076
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.5993: real time   10.6121
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5175: real time    0.5181
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.3660: real time   11.3819

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2526867E+00  (-0.1376595E-02)
 number of electron     768.0000009 magnetization 
 augmentation part       -9.6457338 magnetization 

  free energy =  -0.944628582016E+03  energy without entropy=  -0.944324138387E+03


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1924
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6929: real time    8.7086
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5128: real time    0.5134
    MIXING:  cpu time    0.0475: real time    0.0475
    --------------------------------------------
      LOOP:  cpu time    9.4779: real time    9.4948

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1077290E-03  (-0.1156309E-03)
 number of electron     768.0000009 magnetization 
 augmentation part       -9.6458545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2888
  2.6343  2.5420  2.5420  2.2452  2.2452  2.1552  1.8675  1.8675  1.7072  1.7072
  1.4708  1.4708  1.1259  1.1259  1.2192  1.2192  1.5007  1.3244  1.3244  0.2825
  1.2738  0.8281  0.8281  1.1071  1.1071  0.6244  0.6244  0.8824  0.8824  0.5130
  0.5130  0.6505  0.6505  0.6836  0.8249  0.8249

  free energy =  -0.944628689745E+03  energy without entropy=  -0.944324295629E+03


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1919: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.6535: real time    5.6660
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.8780: real time    5.8909

 eigenvalue-minimisations  :   612
 total energy-change (2. order) :-0.8958741E-06  (-0.1077181E-05)
 number of electron     768.0000009 magnetization 
 augmentation part       -9.6458545 magnetization 

  free energy =  -0.944628690641E+03  energy without entropy=  -0.944324281816E+03


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




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


    CHARGE:  cpu time    0.5122: real time    0.5130
    FORLOC:  cpu time    0.2471: real time    0.2472
    FORNL :  cpu time    1.9641: real time    1.9668
    FORCOR:  cpu time    0.4325: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0499: real time    0.0499
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -944.62869064 eV

  energy  without entropy=     -944.32428182  energy(sigma->0) =     -944.52722103
 
 d Force = 0.2526162E+00[ 0.201E+00, 0.304E+00]  d Energy = 0.2527965E+00-0.180E-03
 d Force = 0.1749178E+01[ 0.134E+01, 0.216E+01]  d Ewald  = 0.1749489E+01-0.311E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2217


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


scaling velocities: factor=    0.9874
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -944.628691  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -934.740241 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8360: real time    0.8417
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15880.62 KBytes
  max/ min on nodes  :       7982.31       7898.31

    ORTHCH:  cpu time    0.9120: real time    0.9131
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   32.2369: real time   32.3046


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2059: real time    0.2083
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time   10.2082: real time   10.2209
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5167: real time    0.5173
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   10.9751: real time   10.9909

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2377923E+00  (-0.1349656E-02)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.6436149 magnetization 

  free energy =  -0.944866482028E+03  energy without entropy=  -0.944555735877E+03


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    9.3570: real time    9.3689
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.5814: real time    9.5937

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.9055835E-04  (-0.9310471E-04)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.6436149 magnetization 

  free energy =  -0.944866572586E+03  energy without entropy=  -0.944555827808E+03


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




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


    CHARGE:  cpu time    0.5134: real time    0.5142
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9441: real time    1.9465
    FORCOR:  cpu time    0.4323: real time    0.4326
    FORHAR:  cpu time    0.2724: real time    0.2726
    MIXING:  cpu time    0.0531: real time    0.0532
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -944.86657259 eV

  energy  without entropy=     -944.55582781  energy(sigma->0) =     -944.76299099
 
 d Force = 0.2377267E+00[ 0.187E+00, 0.289E+00]  d Energy = 0.2378819E+00-0.155E-03
 d Force = 0.1558159E+01[ 0.115E+01, 0.196E+01]  d Ewald  = 0.1558478E+01-0.319E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2220


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


scaling velocities: factor=    0.9881
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -944.866573  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -934.978122 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8335: real time    0.8399
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15884.38 KBytes
  max/ min on nodes  :       7985.81       7898.56

    ORTHCH:  cpu time    0.9090: real time    0.9102
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   26.0323: real time   26.0771


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1995: real time    0.2027
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time   10.7109: real time   10.7245
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5133: real time    0.5140
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.4682: real time   11.4856

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2227308E+00  (-0.1371891E-02)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6414732 magnetization 

  free energy =  -0.945089212790E+03  energy without entropy=  -0.944772802407E+03


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.9608: real time    8.9720
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5177: real time    0.5184
    MIXING:  cpu time    0.0567: real time    0.0567
    --------------------------------------------
      LOOP:  cpu time    9.7597: real time    9.7720

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1193891E-03  (-0.1223949E-03)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6415538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2567
  2.5614  2.4713  2.4713  2.4114  2.1279  2.1279  1.8841  1.8841  1.7737  1.7737
  1.4574  1.4574  1.1734  1.1734  1.4755  1.4755  1.2227  1.2227  0.9064  0.9064
  1.3045  1.3045  0.3365  0.6050  0.6050  0.4188  0.5468  0.5468  0.6652  0.6652
  0.9411  0.9411  1.0758  1.0758  0.9217  0.9217  0.7096  0.7096  0.7575

  free energy =  -0.945089332179E+03  energy without entropy=  -0.944772926740E+03


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7696: real time    5.7768
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9940: real time    6.0017

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1355365E-06  (-0.1112131E-05)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6415538 magnetization 

  free energy =  -0.945089332043E+03  energy without entropy=  -0.944772914994E+03


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




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


    CHARGE:  cpu time    0.5162: real time    0.5169
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9673: real time    1.9699
    FORCOR:  cpu time    0.4318: real time    0.4321
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0503: real time    0.0503
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.08933204 eV

  energy  without entropy=     -944.77291499  energy(sigma->0) =     -944.98385969
 
 d Force = 0.2226133E+00[ 0.172E+00, 0.273E+00]  d Energy = 0.2227595E+00-0.146E-03
 d Force = 0.1375799E+01[ 0.975E+00, 0.178E+01]  d Ewald  = 0.1376121E+01-0.322E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    0.9889
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.089332  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.200882 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8418: real time    0.8482
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15885.25 KBytes
  max/ min on nodes  :       7987.75       7897.50

    ORTHCH:  cpu time    0.9118: real time    0.9129
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   32.7319: real time   32.7847


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1960: real time    0.2011
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.1513: real time   11.1676
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5140: real time    0.5149
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.9054: real time   11.9277

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.2072232E+00  (-0.1431756E-02)
 number of electron     767.9999992 magnetization 
 augmentation part       -9.6393532 magnetization 

  free energy =  -0.945296555354E+03  energy without entropy=  -0.944974851259E+03


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.5911: real time    8.6064
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5178: real time    0.5188
    MIXING:  cpu time    0.0474: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.3809: real time    9.3976

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1333505E-03  (-0.1362870E-03)
 number of electron     767.9999992 magnetization 
 augmentation part       -9.6394553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2589
  2.5480  2.4547  2.4547  2.3610  2.1770  2.1770  1.9248  1.9248  1.5774  1.5774
  0.1824  1.0631  1.0631  1.5419  1.3259  1.3259  1.3169  1.0791  1.0791  1.2016
  1.2016  1.1486  1.1486  0.5096  0.5096  0.7898  0.7898  0.8227  0.8227  0.6027
  0.6027  0.8436  0.8436  0.9760  0.6502  0.7034

  free energy =  -0.945296688704E+03  energy without entropy=  -0.944974980151E+03


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1924
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7280: real time    5.7365
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.9528: real time    5.9617

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.5811016E-06  (-0.1271547E-05)
 number of electron     767.9999992 magnetization 
 augmentation part       -9.6394553 magnetization 

  free energy =  -0.945296688123E+03  energy without entropy=  -0.944975003690E+03


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




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


    CHARGE:  cpu time    0.5166: real time    0.5173
    FORLOC:  cpu time    0.2475: real time    0.2477
    FORNL :  cpu time    1.9724: real time    1.9752
    FORCOR:  cpu time    0.4319: real time    0.4323
    FORHAR:  cpu time    0.2719: real time    0.2720
    MIXING:  cpu time    0.0498: real time    0.0499
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.29668812 eV

  energy  without entropy=     -944.97500369  energy(sigma->0) =     -945.18945998
 
 d Force = 0.2071603E+00[ 0.157E+00, 0.258E+00]  d Energy = 0.2073561E+00-0.196E-03
 d Force = 0.1201911E+01[ 0.806E+00, 0.160E+01]  d Ewald  = 0.1202243E+01-0.332E-03


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


    POTLOK:  cpu time    0.2218: real time    0.2220


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


scaling velocities: factor=    0.9896
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.296688  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.408238 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8377: real time    0.8438
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15885.56 KBytes
  max/ min on nodes  :       7990.19       7895.38

    ORTHCH:  cpu time    0.9176: real time    0.9187
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   32.7859: real time   32.8545


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1974: real time    0.2158
    SETDIJ:  cpu time    0.0354: real time    0.0354
     EDDAV:  cpu time   10.8330: real time   10.8463
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5172: real time    0.5178
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.5927: real time   11.6252

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) :-0.1914438E+00  (-0.1325366E-02)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6374000 magnetization 

  free energy =  -0.945488132468E+03  energy without entropy=  -0.945161403060E+03


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1933: real time    0.1936
    SETDIJ:  cpu time    0.0323: real time    0.0323
     EDDAV:  cpu time    8.7825: real time    8.7934
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5164: real time    0.5170
    MIXING:  cpu time    0.0540: real time    0.0541
    --------------------------------------------
      LOOP:  cpu time    9.5793: real time    9.5912

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1069991E-03  (-0.1157177E-03)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6373899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2378
  2.5480  2.4421  2.4421  2.2606  2.2606  2.2721  1.8608  1.7612  1.7612  1.4609
  1.4609  0.1427  1.0859  1.0859  1.4822  1.4822  1.2197  1.2197  1.3542  1.1958
  1.1958  1.0424  1.0424  0.5735  0.5735  0.8750  0.8750  0.6956  0.6956  0.8441
  0.8441  0.6138  0.6138  0.7526  0.7526  0.9141  0.6013  0.7304

  free energy =  -0.945488239467E+03  energy without entropy=  -0.945161552965E+03


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1929: real time    0.1933
    SETDIJ:  cpu time    0.0323: real time    0.0323
     EDDAV:  cpu time    5.7910: real time    5.7981
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    6.0170: real time    6.0246

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.2379238E-08  (-0.1029309E-05)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6373899 magnetization 

  free energy =  -0.945488239469E+03  energy without entropy=  -0.945161553316E+03


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




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


    CHARGE:  cpu time    0.5122: real time    0.5129
    FORLOC:  cpu time    0.2473: real time    0.2474
    FORNL :  cpu time    1.9515: real time    1.9537
    FORCOR:  cpu time    0.4317: real time    0.4321
    FORHAR:  cpu time    0.2720: real time    0.2721
    MIXING:  cpu time    0.0568: real time    0.0569
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.48823947 eV

  energy  without entropy=     -945.16155332  energy(sigma->0) =     -945.37934408
 
 d Force = 0.1914177E+00[ 0.141E+00, 0.242E+00]  d Energy = 0.1915513E+00-0.134E-03
 d Force = 0.1036032E+01[ 0.645E+00, 0.143E+01]  d Ewald  = 0.1036370E+01-0.339E-03


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


    POTLOK:  cpu time    0.2211: real time    0.2215


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


scaling velocities: factor=    0.9904
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.488239  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.599789 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8391: real time    0.8449
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15888.75 KBytes
  max/ min on nodes  :       7991.75       7897.00

    ORTHCH:  cpu time    0.9143: real time    0.9153
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time   32.7023: real time   32.7710


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1990: real time    0.2022
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    9.9227: real time    9.9342
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5116: real time    0.5122
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   10.6777: real time   10.6931

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1754075E+00  (-0.1195039E-02)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6352596 magnetization 

  free energy =  -0.945663646961E+03  energy without entropy=  -0.945332078893E+03


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1923: real time    0.1928
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    9.1248: real time    9.1361
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5130: real time    0.5136
    MIXING:  cpu time    0.0506: real time    0.0507
    --------------------------------------------
      LOOP:  cpu time    9.9136: real time    9.9261

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1021594E-03  (-0.1067911E-03)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6353548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2747
  2.6600  2.3672  2.3672  2.3564  2.3227  1.9215  1.9215  1.9947  1.9947  1.3420
  1.3420  1.1179  1.1179  1.1075  1.1075  0.5662  0.5662  0.4352  0.4352  0.7062
  0.7062  0.8142  0.8142  1.3367  1.3367  1.3174  1.2374  1.2374  1.0837  1.0837
  0.7903  0.7903  0.7170  0.8003  0.8003

  free energy =  -0.945663749121E+03  energy without entropy=  -0.945332177335E+03


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.6558: real time    5.6634
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.8802: real time    5.8881

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.3065488E-05  (-0.1220122E-05)
 number of electron     767.9999988 magnetization 
 augmentation part       -9.6353548 magnetization 

  free energy =  -0.945663746055E+03  energy without entropy=  -0.945332157251E+03


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




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


    CHARGE:  cpu time    0.5129: real time    0.5170
    FORLOC:  cpu time    0.2476: real time    0.2477
    FORNL :  cpu time    1.9767: real time    1.9793
    FORCOR:  cpu time    0.4323: real time    0.4327
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0469: real time    0.0469
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.66374606 eV

  energy  without entropy=     -945.33215725  energy(sigma->0) =     -945.55321645
 
 d Force = 0.1754639E+00[ 0.125E+00, 0.226E+00]  d Energy = 0.1755066E+00-0.427E-04
 d Force = 0.8776392E+00[ 0.490E+00, 0.126E+01]  d Ewald  = 0.8779764E+00-0.337E-03


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


    POTLOK:  cpu time    0.2209: real time    0.2218


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


scaling velocities: factor=    0.9912
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.663746  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.775296 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8395: real time    0.8455
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15889.38 KBytes
  max/ min on nodes  :       7991.81       7897.56

    ORTHCH:  cpu time    0.9059: real time    0.9072
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   32.0009: real time   32.0642


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1986: real time    0.2009
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.4966: real time   11.5153
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5118: real time    0.5124
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   12.2514: real time   12.2730

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1591460E+00  (-0.1183088E-02)
 number of electron     767.9999992 magnetization 
 augmentation part       -9.6333640 magnetization 

  free energy =  -0.945822895160E+03  energy without entropy=  -0.945486452100E+03


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6987: real time    8.7105
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5128: real time    0.5138
    MIXING:  cpu time    0.0503: real time    0.0503
    --------------------------------------------
      LOOP:  cpu time    9.4860: real time    9.4993

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1076141E-03  (-0.1137243E-03)
 number of electron     767.9999992 magnetization 
 augmentation part       -9.6334331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2738
  2.6755  2.3347  2.3347  2.3266  2.3266  2.0959  2.0959  1.9791  1.9791  1.1428
  1.1428  1.2607  1.2607  1.3756  1.3756  1.4336  0.5726  0.5726  1.2249  1.2249
  0.4583  0.4583  0.8069  0.8069  0.7337  0.7337  1.2685  1.2685  0.9541  0.9541
  1.1021  1.1021  0.7068  0.7068  0.7035  0.7929  0.8380

  free energy =  -0.945823002774E+03  energy without entropy=  -0.945486553902E+03


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7403: real time    5.7480
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9649: real time    5.9730

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1004315E-05  (-0.1121406E-05)
 number of electron     767.9999992 magnetization 
 augmentation part       -9.6334331 magnetization 

  free energy =  -0.945823001770E+03  energy without entropy=  -0.945486552448E+03


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




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


    CHARGE:  cpu time    0.5129: real time    0.5139
    FORLOC:  cpu time    0.2476: real time    0.2478
    FORNL :  cpu time    1.9828: real time    1.9854
    FORCOR:  cpu time    0.4322: real time    0.4327
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0528: real time    0.0528
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.82300177 eV

  energy  without entropy=     -945.48655245  energy(sigma->0) =     -945.71085200
 
 d Force = 0.1591527E+00[ 0.109E+00, 0.210E+00]  d Energy = 0.1592557E+00-0.103E-03
 d Force = 0.7262169E+00[ 0.343E+00, 0.111E+01]  d Ewald  = 0.7265566E+00-0.340E-03


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


    POTLOK:  cpu time    0.2217: real time    0.2219


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


scaling velocities: factor=    0.9920
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.823002  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.934552 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8393: real time    0.8452
    FEWALD:  cpu time    0.0354: real time    0.0355

 real space projection operators:
  total allocation   :      15885.44 KBytes
  max/ min on nodes  :       7994.06       7891.38

    ORTHCH:  cpu time    0.9163: real time    0.9173
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   33.2473: real time   33.3073


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2014: real time    0.2161
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time   11.0037: real time   11.0180
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5137: real time    0.5143
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.7631: real time   11.7928

 eigenvalue-minimisations  :  1476
 total energy-change (2. order) :-0.1426397E+00  (-0.1166236E-02)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6315221 magnetization 

  free energy =  -0.945965642502E+03  energy without entropy=  -0.945624279004E+03


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.9204: real time    8.9609
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5179: real time    0.5184
    MIXING:  cpu time    0.0565: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time    9.7194: real time    9.7610

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.1123504E-03  (-0.1172650E-03)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6315749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2665
  2.7050  2.3112  2.3112  2.3364  2.3027  2.0009  2.0009  2.0778  2.0778  1.3618
  1.3618  1.1558  1.1558  1.5630  1.5630  1.5117  1.3104  1.3104  1.2605  1.2605
  0.9342  0.9342  0.5855  0.5855  0.7497  0.7497  0.4581  0.4581  1.0569  1.0569
  0.8982  0.8982  0.6301  0.6301  0.7755  0.7755  0.6554  0.8521  0.7718

  free energy =  -0.945965754853E+03  energy without entropy=  -0.945624416524E+03


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2132: real time    0.2193
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    5.6128: real time    5.6204
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    5.8616: real time    5.8753

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.6200207E-06  (-0.1347059E-05)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6315749 magnetization 

  free energy =  -0.945965754233E+03  energy without entropy=  -0.945624411788E+03


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




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


    CHARGE:  cpu time    0.5142: real time    0.5149
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9643: real time    1.9668
    FORCOR:  cpu time    0.4326: real time    0.4329
    FORHAR:  cpu time    0.2724: real time    0.2726
    MIXING:  cpu time    0.0502: real time    0.0503
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.96575423 eV

  energy  without entropy=     -945.62441179  energy(sigma->0) =     -945.85197342
 
 d Force = 0.1425442E+00[ 0.922E-01, 0.193E+00]  d Energy = 0.1427525E+00-0.208E-03
 d Force = 0.5811867E+00[ 0.201E+00, 0.961E+00]  d Ewald  = 0.5815242E+00-0.338E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    0.9928
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.965754  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.077304 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8365: real time    0.8417
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15885.88 KBytes
  max/ min on nodes  :       7992.44       7893.44

    ORTHCH:  cpu time    0.9177: real time    0.9189
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   32.8508: real time   32.9510


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2311: real time    0.2377
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time   11.1554: real time   11.1709
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5108: real time    0.5114
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.9413: real time   11.9641

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.1258806E+00  (-0.1290714E-02)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6297564 magnetization 

  free energy =  -0.946091635487E+03  energy without entropy=  -0.945745388653E+03


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6952: real time    8.7083
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5159: real time    0.5165
    MIXING:  cpu time    0.0473: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.4827: real time    9.4969

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1315508E-03  (-0.1382269E-03)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6297882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2614
  2.5352  2.2748  2.2748  2.2934  2.1901  2.1901  2.0743  1.8218  1.8218  1.4383
  1.4383  1.3042  1.3042  0.9355  0.9355  0.2618  1.3238  1.3238  1.3453  1.3453
  0.5284  0.5284  0.8334  0.8334  0.7303  0.7303  0.9941  0.9941  1.2111  0.5502
  0.6550  0.6550  1.0677  0.8313  0.9170  0.9170

  free energy =  -0.946091767038E+03  energy without entropy=  -0.945745466664E+03


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1914: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7216: real time    5.7292
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9457: real time    5.9539

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.2391713E-05  (-0.1599504E-05)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6297882 magnetization 

  free energy =  -0.946091764646E+03  energy without entropy=  -0.945745472933E+03


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




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


    CHARGE:  cpu time    0.5120: real time    0.5129
    FORLOC:  cpu time    0.2476: real time    0.2477
    FORNL :  cpu time    1.9593: real time    1.9617
    FORCOR:  cpu time    0.4292: real time    0.4336
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0499: real time    0.0499
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.09176465 eV

  energy  without entropy=     -945.74547293  energy(sigma->0) =     -945.97633407
 
 d Force = 0.1257978E+00[ 0.754E-01, 0.176E+00]  d Energy = 0.1260104E+00-0.213E-03
 d Force = 0.4424001E+00[ 0.651E-01, 0.820E+00]  d Ewald  = 0.4427333E+00-0.333E-03


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


    POTLOK:  cpu time    0.2219: real time    0.2221


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


scaling velocities: factor=    0.9937
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.091765  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.203315 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8372: real time    0.8433
    FEWALD:  cpu time    0.0354: real time    0.0354

 real space projection operators:
  total allocation   :      15878.88 KBytes
  max/ min on nodes  :       7985.19       7893.69

    ORTHCH:  cpu time    0.9080: real time    0.9094
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   32.8740: real time   32.9404


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1956: real time    0.2035
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.3603: real time   11.3770
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5102: real time    0.5109
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   12.1105: real time   12.1358

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1091009E+00  (-0.1227034E-02)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6279165 magnetization 

  free energy =  -0.946200867933E+03  energy without entropy=  -0.945849837227E+03


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.8920: real time    8.9057
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5150: real time    0.5156
    MIXING:  cpu time    0.0533: real time    0.0533
    --------------------------------------------
      LOOP:  cpu time    9.6849: real time    9.6997

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.1165085E-03  (-0.1295519E-03)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6279747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2520
  2.5811  2.3967  2.2973  2.2973  2.1762  2.1409  2.1409  1.8361  1.8361  1.5569
  1.5569  1.3067  1.3067  1.5312  1.3583  1.3583  0.2539  0.9398  0.9398  0.7693
  0.7693  1.2092  1.2092  1.1949  0.4513  0.4513  1.0170  1.0170  0.8722  0.8722
  0.7084  0.7084  0.9149  0.7918  0.7918  0.6801  0.6801  0.6557

  free energy =  -0.946200984441E+03  energy without entropy=  -0.945849978905E+03


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2054: real time    0.2137
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.6701: real time    5.6823
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9108: real time    5.9314

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.7478520E-06  (-0.1472595E-05)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6279747 magnetization 

  free energy =  -0.946200983693E+03  energy without entropy=  -0.945849976274E+03


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




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


    CHARGE:  cpu time    0.5106: real time    0.5114
    FORLOC:  cpu time    0.2296: real time    0.2297
    FORNL :  cpu time    1.9596: real time    1.9624
    FORCOR:  cpu time    0.4322: real time    0.4326
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0563: real time    0.0564
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.20098369 eV

  energy  without entropy=     -945.84997627  energy(sigma->0) =     -946.08398122
 
 d Force = 0.1089605E+00[ 0.585E-01, 0.159E+00]  d Energy = 0.1092190E+00-0.259E-03
 d Force = 0.3099867E+00[-0.647E-01, 0.685E+00]  d Ewald  = 0.3103136E+00-0.327E-03


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


    POTLOK:  cpu time    0.2212: real time    0.2214


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


scaling velocities: factor=    0.9945
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.200984  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.312534 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8424: real time    0.8486
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15883.94 KBytes
  max/ min on nodes  :       7987.75       7896.19

    ORTHCH:  cpu time    0.9111: real time    0.9125
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   33.2083: real time   33.2862


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1980: real time    0.2015
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.0245: real time   11.0383
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5148: real time    0.5154
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   11.7817: real time   11.7996

 eigenvalue-minimisations  :  1476
 total energy-change (2. order) :-0.9228424E-01  (-0.1238528E-02)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6261610 magnetization 

  free energy =  -0.946293268679E+03  energy without entropy=  -0.945937927340E+03


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6168: real time    8.6278
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5136: real time    0.5143
    MIXING:  cpu time    0.0505: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time    9.4055: real time    9.4176

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.9776761E-04  (-0.1159045E-03)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6262087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2646
  2.6672  2.4311  2.2368  2.2368  2.1094  2.1094  1.7727  1.7727  1.7812  1.7812
  1.6316  1.6316  1.3209  1.3209  0.9651  0.9651  1.3248  1.1193  1.1193  0.9351
  0.9351  0.3854  0.3854  0.7621  0.7621  1.1160  0.4709  0.8223  0.8223  0.6237
  0.6237  0.6441  0.9298  0.9298  0.8144

  free energy =  -0.946293366446E+03  energy without entropy=  -0.945938036338E+03


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1976: real time    0.1986
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    5.6710: real time    5.6782
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9042: real time    5.9123

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.1615808E-06  (-0.1218220E-05)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6262087 magnetization 

  free energy =  -0.946293366285E+03  energy without entropy=  -0.945938044663E+03


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




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


    CHARGE:  cpu time    0.5133: real time    0.5139
    FORLOC:  cpu time    0.2298: real time    0.2300
    FORNL :  cpu time    1.9443: real time    1.9466
    FORCOR:  cpu time    0.4319: real time    0.4322
    FORHAR:  cpu time    0.2719: real time    0.2720
    MIXING:  cpu time    0.0471: real time    0.0472
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.29336628 eV

  energy  without entropy=     -945.93804466  energy(sigma->0) =     -946.17492574
 
 d Force = 0.9213794E-01[ 0.415E-01, 0.143E+00]  d Energy = 0.9238259E-01-0.245E-03
 d Force = 0.1839923E+00[-0.188E+00, 0.556E+00]  d Ewald  = 0.1843158E+00-0.323E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    0.9954
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.293366  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.404916 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8337: real time    0.8392
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15887.88 KBytes
  max/ min on nodes  :       7986.88       7901.00

    ORTHCH:  cpu time    0.9133: real time    0.9144
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   32.5651: real time   32.6186


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1977: real time    0.2009
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.8397: real time   10.8561
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5117: real time    0.5126
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.5931: real time   11.6137

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) :-0.7564967E-01  (-0.1170002E-02)
 number of electron     767.9999998 magnetization 
 augmentation part       -9.6243878 magnetization 

  free energy =  -0.946369016119E+03  energy without entropy=  -0.946010052557E+03


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.5081: real time    8.5206
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5161: real time    0.5167
    MIXING:  cpu time    0.0501: real time    0.0501
    --------------------------------------------
      LOOP:  cpu time    9.2988: real time    9.3125

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1036812E-03  (-0.1080898E-03)
 number of electron     767.9999998 magnetization 
 augmentation part       -9.6244345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2591
  2.6676  2.4074  2.2660  2.2660  2.1858  2.1858  1.9228  1.9228  1.6709  1.6709
  1.4838  1.4838  1.5029  1.5029  1.0250  1.0250  0.9664  0.9664  1.2767  1.1816
  1.1816  0.7481  0.7481  0.4151  0.4151  0.7803  0.7803  1.0368  1.0368  0.8898
  0.8898  0.5478  0.6110  0.6110  0.6101  0.9027  0.8030

  free energy =  -0.946369119800E+03  energy without entropy=  -0.946010200286E+03


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2168
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    5.7521: real time    5.7646
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9986: real time    6.0170

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.8733005E-06  (-0.1144440E-05)
 number of electron     767.9999998 magnetization 
 augmentation part       -9.6244345 magnetization 

  free energy =  -0.946369118927E+03  energy without entropy=  -0.946010178469E+03


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




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


    CHARGE:  cpu time    0.5145: real time    0.5154
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9487: real time    1.9515
    FORCOR:  cpu time    0.4318: real time    0.4321
    FORHAR:  cpu time    0.2719: real time    0.2721
    MIXING:  cpu time    0.0529: real time    0.0530
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.36911893 eV

  energy  without entropy=     -946.01017847  energy(sigma->0) =     -946.24947211
 
 d Force = 0.7559835E-01[ 0.250E-01, 0.126E+00]  d Energy = 0.7575264E-01-0.154E-03
 d Force = 0.6477607E-01[-0.305E+00, 0.435E+00]  d Ewald  = 0.6509125E-01-0.315E-03


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


    POTLOK:  cpu time    0.2218: real time    0.2220


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


scaling velocities: factor=    0.9962
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.369119  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.480669 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8377: real time    0.8434
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15885.69 KBytes
  max/ min on nodes  :       7987.94       7897.75

    ORTHCH:  cpu time    0.9081: real time    0.9094
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   32.3751: real time   32.4442


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1987: real time    0.2012
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.4890: real time   10.5065
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5137: real time    0.5144
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.2456: real time   11.2665

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.5952378E-01  (-0.1025218E-02)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6226273 magnetization 

  free energy =  -0.946428643584E+03  energy without entropy=  -0.946066926678E+03


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1923
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.9769: real time    8.9949
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5149: real time    0.5156
    MIXING:  cpu time    0.0569: real time    0.0570
    --------------------------------------------
      LOOP:  cpu time    9.7733: real time    9.7926

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.9373995E-04  (-0.1008268E-03)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6226527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2623
  2.6811  2.4273  2.2800  2.2800  2.2757  2.0841  2.0696  1.7772  1.7772  1.6203
  1.6203  1.7485  1.3201  1.3201  1.2638  1.2638  0.9248  0.9248  1.0346  1.0346
  1.3682  1.3682  0.4430  0.4430  0.7835  0.7835  0.7008  0.7008  0.9028  0.9028
  1.0661  0.9616  0.9616  0.6143  0.6143  0.6462  0.6462  0.7985  0.7985

  free energy =  -0.946428737323E+03  energy without entropy=  -0.946066976421E+03


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




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1931
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7467: real time    5.7557
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.9710: real time    5.9815

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.2938010E-05  (-0.1526337E-05)
 number of electron     767.9999997 magnetization 
 augmentation part       -9.6226527 magnetization 

  free energy =  -0.946428734385E+03  energy without entropy=  -0.946066985901E+03


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




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


    CHARGE:  cpu time    0.5106: real time    0.5113
    FORLOC:  cpu time    0.2295: real time    0.2297
    FORNL :  cpu time    1.9443: real time    1.9476
    FORCOR:  cpu time    0.4321: real time    0.4324
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0502: real time    0.0503
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.42873439 eV

  energy  without entropy=     -946.06698590  energy(sigma->0) =     -946.30815156
 
 d Force = 0.5948543E-01[ 0.890E-02, 0.110E+00]  d Energy = 0.5961546E-01-0.130E-03
 d Force =-0.4752806E-01[-0.416E+00, 0.321E+00]  d Ewald  =-0.4721794E-01-0.310E-03


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


    POTLOK:  cpu time    0.2211: real time    0.2216


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


scaling velocities: factor=    0.9970
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.428734  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.540284 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8380: real time    0.8440
    FEWALD:  cpu time    0.0356: real time    0.0358

 real space projection operators:
  total allocation   :      15887.62 KBytes
  max/ min on nodes  :       7987.25       7900.38

    ORTHCH:  cpu time    0.9065: real time    0.9078
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   32.4614: real time   32.5301


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2006: real time    0.2039
    SETDIJ:  cpu time    0.0351: real time    0.0351
     EDDAV:  cpu time   11.2721: real time   11.2866
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5159: real time    0.5165
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   12.0334: real time   12.0519

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4380180E-01  (-0.1009716E-02)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6208499 magnetization 

  free energy =  -0.946472539124E+03  energy without entropy=  -0.946108938880E+03


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1933: real time    0.1937
    SETDIJ:  cpu time    0.0324: real time    0.0324
     EDDAV:  cpu time    8.6658: real time    8.6769
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5139: real time    0.5145
    MIXING:  cpu time    0.0479: real time    0.0480
    --------------------------------------------
      LOOP:  cpu time    9.4542: real time    9.4663

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.9959482E-04  (-0.1019874E-03)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6208484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2863
  2.6762  2.4286  2.3002  2.3002  2.3176  2.1713  2.1713  1.9011  1.9011  1.4937
  1.4937  1.3709  1.3709  1.5690  1.5690  1.2525  1.1499  1.1499  1.0000  1.0000
  0.3382  1.1286  0.8371  0.8371  0.8068  0.8068  0.6457  0.6457  0.5337  0.6180
  0.6180  0.8123  0.8123  0.8218  0.8218  0.6351

  free energy =  -0.946472638719E+03  energy without entropy=  -0.946109082023E+03


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




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2046: real time    0.2077
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.6796: real time    5.6869
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9196: real time    5.9301

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.1043798E-05  (-0.1077137E-05)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6208484 magnetization 

  free energy =  -0.946472637675E+03  energy without entropy=  -0.946109074356E+03


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




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


    CHARGE:  cpu time    0.5124: real time    0.5130
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9544: real time    1.9568
    FORCOR:  cpu time    0.4321: real time    0.4324
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0499: real time    0.0500
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.47263768 eV

  energy  without entropy=     -946.10907436  energy(sigma->0) =     -946.35144990
 
 d Force = 0.4373115E-01[-0.707E-02, 0.945E-01]  d Energy = 0.4390329E-01-0.172E-03
 d Force =-0.1522573E+00[-0.519E+00, 0.214E+00]  d Ewald  =-0.1519570E+00-0.300E-03


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


    POTLOK:  cpu time    0.2212: real time    0.2218


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


scaling velocities: factor=    0.9978
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.472638  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.584188 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8350: real time    0.8408
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15887.06 KBytes
  max/ min on nodes  :       7987.94       7899.12

    ORTHCH:  cpu time    0.9072: real time    0.9084
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   32.8885: real time   32.9460


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2050: real time    0.2077
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time   11.3322: real time   11.3943
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5117: real time    0.5124
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   12.0931: real time   12.1586

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2856579E-01  (-0.1160911E-02)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6189912 magnetization 

  free energy =  -0.946501204506E+03  energy without entropy=  -0.946136866013E+03


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.5719: real time    8.5833
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5117: real time    0.5124
    MIXING:  cpu time    0.0533: real time    0.0534
    --------------------------------------------
      LOOP:  cpu time    9.3613: real time    9.3739

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1277046E-03  (-0.1361261E-03)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6190275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2811
  2.6683  2.3789  2.3789  2.2917  2.2917  2.3016  2.3016  1.8364  1.8364  1.5524
  1.5524  1.7534  1.3610  1.3610  1.4089  1.4089  1.2681  1.2681  0.7450  0.7450
  0.3483  0.8882  0.8882  0.8907  0.8907  0.4563  0.5969  0.5969  1.0293  1.0293
  1.0757  0.7874  0.7874  0.8633  0.8633  0.6327  0.6327  0.7151

  free energy =  -0.946501332211E+03  energy without entropy=  -0.946136982354E+03


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




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1973: real time    0.1986
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    5.7411: real time    5.7486
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9738: real time    5.9827

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.3400419E-07  (-0.1462744E-05)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.6190275 magnetization 

  free energy =  -0.946501332245E+03  energy without entropy=  -0.946137007569E+03


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




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


    CHARGE:  cpu time    0.5166: real time    0.5173
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9608: real time    1.9633
    FORCOR:  cpu time    0.4324: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0562: real time    0.0563
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.50133224 eV

  energy  without entropy=     -946.13700757  energy(sigma->0) =     -946.37989069
 
 d Force = 0.2844614E-01[-0.224E-01, 0.793E-01]  d Energy = 0.2869457E-01-0.248E-03
 d Force =-0.2489947E+00[-0.614E+00, 0.116E+00]  d Ewald  =-0.2487018E+00-0.293E-03


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


    POTLOK:  cpu time    0.2216: real time    0.2218


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


scaling velocities: factor=    0.9986
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.501332  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.612882 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8364: real time    0.8426
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15885.38 KBytes
  max/ min on nodes  :       7990.00       7895.38

    ORTHCH:  cpu time    0.9026: real time    0.9037
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   32.9249: real time   33.0270


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1997: real time    0.2018
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.7212: real time   10.7354
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5141: real time    0.5147
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   11.4793: real time   11.4964

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) :-0.1401532E-01  (-0.1223073E-02)
 number of electron     768.0000005 magnetization 
 augmentation part       -9.6171605 magnetization 

  free energy =  -0.946515347532E+03  energy without entropy=  -0.946151297520E+03


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1914: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.9675: real time    8.9795
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.1916: real time    9.2041

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.9687429E-04  (-0.9849367E-04)
 number of electron     768.0000005 magnetization 
 augmentation part       -9.6171605 magnetization 

  free energy =  -0.946515444407E+03  energy without entropy=  -0.946151408230E+03


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




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


    CHARGE:  cpu time    0.5143: real time    0.5149
    FORLOC:  cpu time    0.2476: real time    0.2477
    FORNL :  cpu time    1.9726: real time    1.9752
    FORCOR:  cpu time    0.4323: real time    0.4326
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0504: real time    0.0505
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.51544441 eV

  energy  without entropy=     -946.15140823  energy(sigma->0) =     -946.39409901
 
 d Force = 0.1377710E-01[-0.373E-01, 0.648E-01]  d Energy = 0.1411216E-01-0.335E-03
 d Force =-0.3372835E+00[-0.701E+00, 0.263E-01]  d Ewald  =-0.3369976E+00-0.286E-03


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


    POTLOK:  cpu time    0.2217: real time    0.2219


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


scaling velocities: factor=    0.9993
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.515444  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.626994 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8414: real time    0.8473
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15886.00 KBytes
  max/ min on nodes  :       7990.44       7895.56

    ORTHCH:  cpu time    0.9115: real time    0.9126
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   26.2130: real time   26.2622


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1937: real time    0.2715
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time   10.4412: real time   10.4555
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5116: real time    0.5123
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.1907: real time   11.2834

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.1567932E-03  (-0.1259284E-02)
 number of electron     768.0000004 magnetization 
 augmentation part       -9.6151960 magnetization 

  free energy =  -0.946515504326E+03  energy without entropy=  -0.946152699337E+03


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1923
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.5863: real time    8.6017
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    8.8110: real time    8.8269

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.8685256E-04  (-0.9206138E-04)
 number of electron     768.0000004 magnetization 
 augmentation part       -9.6151960 magnetization 

  free energy =  -0.946515591178E+03  energy without entropy=  -0.946152774219E+03


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




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


    CHARGE:  cpu time    0.5163: real time    0.5170
    FORLOC:  cpu time    0.2300: real time    0.2302
    FORNL :  cpu time    1.9675: real time    1.9701
    FORCOR:  cpu time    0.4326: real time    0.4329
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0471: real time    0.0471
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.51559118 eV

  energy  without entropy=     -946.15277422  energy(sigma->0) =     -946.39465219
 
 d Force =-0.1698481E-03[-0.513E-01, 0.510E-01]  d Energy = 0.1467714E-03-0.317E-03
 d Force =-0.4169911E+00[-0.780E+00,-0.544E-01]  d Ewald  =-0.4167121E+00-0.279E-03


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


    POTLOK:  cpu time    0.2217: real time    0.2219


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


scaling velocities: factor=    1.0000
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.515591  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.627141 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8360: real time    0.8428
    FEWALD:  cpu time    0.0355: real time    0.0356

 real space projection operators:
  total allocation   :      15882.62 KBytes
  max/ min on nodes  :       7988.12       7894.50

    ORTHCH:  cpu time    0.9118: real time    0.9129
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   25.5036: real time   25.6287


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3942: real time    0.3967
    SETDIJ:  cpu time    0.0355: real time    0.0355
     EDDAV:  cpu time   10.7864: real time   10.7998
       DOS:  cpu time    0.0008: real time    0.0009
    CHARGE:  cpu time    0.5165: real time    0.5172
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.7423: real time   11.7590

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1296095E-01  (-0.1263385E-02)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6133462 magnetization 

  free energy =  -0.946502543375E+03  energy without entropy=  -0.946141750139E+03


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1934: real time    0.1938
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    8.9583: real time    8.9693
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    9.1845: real time    9.1959

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.9267151E-04  (-0.9866085E-04)
 number of electron     768.0000000 magnetization 
 augmentation part       -9.6133462 magnetization 

  free energy =  -0.946502636047E+03  energy without entropy=  -0.946141883884E+03


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




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


    CHARGE:  cpu time    0.5135: real time    0.5142
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9539: real time    1.9562
    FORCOR:  cpu time    0.4344: real time    0.4347
    FORHAR:  cpu time    0.2723: real time    0.2724
    MIXING:  cpu time    0.0504: real time    0.0505
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.50263605 eV

  energy  without entropy=     -946.14188388  energy(sigma->0) =     -946.38238533
 
 d Force =-0.1331615E-01[-0.647E-01, 0.381E-01]  d Energy =-0.1295513E-01-0.361E-03
 d Force =-0.4879137E+00[-0.850E+00,-0.126E+00]  d Ewald  =-0.4876371E+00-0.277E-03


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


    POTLOK:  cpu time    0.2215: real time    0.2217


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


scaling velocities: factor=    1.0007
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.502636  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.614186 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8367: real time    0.8423
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15888.19 KBytes
  max/ min on nodes  :       7990.56       7897.62

    ORTHCH:  cpu time    0.9060: real time    0.9071
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   26.4123: real time   26.4557


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2422
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time   11.1125: real time   11.1258
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5153: real time    0.5159
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.9120: real time   11.9282

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2507391E-01  (-0.1334503E-02)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6114926 magnetization 

  free energy =  -0.946477469465E+03  energy without entropy=  -0.946119520113E+03


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




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2003: real time    0.2061
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.7034: real time    8.7132
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5166: real time    0.5173
    MIXING:  cpu time    0.0532: real time    0.0532
    --------------------------------------------
      LOOP:  cpu time    9.5088: real time    9.5251

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1010604E-03  (-0.1150625E-03)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6114651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2689
  2.8069  2.4298  2.4298  2.2270  2.2270  2.1523  2.1523  2.1782  1.6861  1.6861
  1.7205  1.7205  1.7259  0.3325  0.6848  0.6848  0.9341  0.9341  1.1132  1.1132
  0.5442  0.5442  1.2108  1.1457  1.1457  0.8082  0.8082  0.9798  0.9798  1.0121
  1.0121  0.6124  0.6124  0.6439  0.6439  0.9578  0.8080  0.8080

  free energy =  -0.946477570526E+03  energy without entropy=  -0.946119638659E+03


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




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7477: real time    5.7539
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9722: real time    5.9788

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.1713339E-05  (-0.1857541E-05)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6114651 magnetization 

  free energy =  -0.946477568812E+03  energy without entropy=  -0.946119619878E+03


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




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


    CHARGE:  cpu time    0.5110: real time    0.5117
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9451: real time    1.9472
    FORCOR:  cpu time    0.4323: real time    0.4327
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0563: real time    0.0564
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.47756881 eV

  energy  without entropy=     -946.11961988  energy(sigma->0) =     -946.35825250
 
 d Force =-0.2543290E-01[-0.768E-01, 0.259E-01]  d Energy =-0.2506723E-01-0.366E-03
 d Force =-0.5502470E+00[-0.912E+00,-0.189E+00]  d Ewald  =-0.5499730E+00-0.274E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2215


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


scaling velocities: factor=    1.0013
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.477569  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.589119 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8396: real time    0.8453
    FEWALD:  cpu time    0.0354: real time    0.0355

 real space projection operators:
  total allocation   :      15893.94 KBytes
  max/ min on nodes  :       7993.62       7900.31

    ORTHCH:  cpu time    0.9111: real time    0.9121
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   32.8796: real time   32.9337


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2126
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.8955: real time   10.9073
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5146: real time    0.5151
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   11.6639: real time   11.6794

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.3644828E-01  (-0.1404308E-02)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6095805 magnetization 

  free energy =  -0.946441122247E+03  energy without entropy=  -0.946086625765E+03


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




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1921
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.5309: real time    8.5402
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5138: real time    0.5143
    MIXING:  cpu time    0.0508: real time    0.0508
    --------------------------------------------
      LOOP:  cpu time    9.3199: real time    9.3302

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1320967E-03  (-0.1402595E-03)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6095792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2887
  2.7738  2.4828  2.4373  2.4373  2.2974  2.2974  2.1267  1.8342  1.7400  1.7400
  1.3955  1.3955  1.2428  1.2428  0.8489  0.8489  0.2755  0.9819  0.9819  1.1814
  1.1814  0.4471  0.7832  0.7832  0.6281  0.6281  0.5795  0.7794  0.7794  0.7507
  0.7507  0.8498  1.3121  1.1447  1.1447

  free energy =  -0.946441254343E+03  energy without entropy=  -0.946086785985E+03


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




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1917: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7540: real time    5.7602
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    5.9784: real time    5.9849

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.5398215E-05  (-0.2815936E-05)
 number of electron     767.9999990 magnetization 
 augmentation part       -9.6095792 magnetization 

  free energy =  -0.946441248945E+03  energy without entropy=  -0.946086777717E+03


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




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


    CHARGE:  cpu time    0.5124: real time    0.5130
    FORLOC:  cpu time    0.2296: real time    0.2298
    FORNL :  cpu time    1.9486: real time    1.9507
    FORCOR:  cpu time    0.4323: real time    0.4326
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0471: real time    0.0471
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.44124895 eV

  energy  without entropy=     -946.08677772  energy(sigma->0) =     -946.32309187
 
 d Force =-0.3656539E-01[-0.883E-01, 0.152E-01]  d Energy =-0.3631987E-01-0.246E-03
 d Force =-0.6046377E+00[-0.966E+00,-0.243E+00]  d Ewald  =-0.6043669E+00-0.271E-03


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


    POTLOK:  cpu time    0.2212: real time    0.2217


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


scaling velocities: factor=    1.0018
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.441249  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.552799 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8400: real time    0.8455
    FEWALD:  cpu time    0.0356: real time    0.0356

 real space projection operators:
  total allocation   :      15893.06 KBytes
  max/ min on nodes  :       7994.69       7898.38

    ORTHCH:  cpu time    0.9074: real time    0.9084
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   32.4407: real time   32.4879


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2136
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.7141: real time   10.7270
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5175: real time    0.5181
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.4868: real time   11.5028

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) : 0.4683523E-01  (-0.1414248E-02)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6077495 magnetization 

  free energy =  -0.946394419113E+03  energy without entropy=  -0.946043947518E+03


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




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4775: real time    0.4822
    SETDIJ:  cpu time    0.1904: real time    0.1904
     EDDAV:  cpu time    9.5281: real time    9.5488
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5124: real time    0.5133
    MIXING:  cpu time    0.0503: real time    0.0504
    --------------------------------------------
      LOOP:  cpu time   10.7595: real time   10.7860

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1137692E-03  (-0.1281780E-03)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6077603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  2.6624  2.5119  2.5119  2.4276  2.2723  2.2723  2.2393  1.8973  1.8973  1.8291
  1.8291  1.3688  1.3688  0.8931  0.8931  1.2419  1.2419  0.2788  1.2433  0.9422
  0.9422  1.0665  1.0665  0.9389  0.9389  0.4375  0.6953  0.6953  0.6456  0.6456
  0.5871  0.8976  0.8976  0.6646  0.8278  0.7870  0.7449

  free energy =  -0.946394532882E+03  energy without entropy=  -0.946044096265E+03


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




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1944: real time    0.1949
    SETDIJ:  cpu time    0.0319: real time    0.0320
     EDDAV:  cpu time    5.5915: real time    5.5998
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.8187: real time    5.8276

 eigenvalue-minimisations  :   600
 total energy-change (2. order) : 0.9104115E-06  (-0.2404390E-05)
 number of electron     767.9999993 magnetization 
 augmentation part       -9.6077603 magnetization 

  free energy =  -0.946394531972E+03  energy without entropy=  -0.946044084850E+03


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




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


    CHARGE:  cpu time    0.5162: real time    0.5170
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9503: real time    1.9533
    FORCOR:  cpu time    0.4323: real time    0.4326
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0529: real time    0.0529
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.39453197 eV

  energy  without entropy=     -946.04408485  energy(sigma->0) =     -946.27771626
 
 d Force =-0.4697643E-01[-0.989E-01, 0.492E-02]  d Energy =-0.4671697E-01-0.259E-03
 d Force =-0.6522028E+00[-0.101E+01,-0.290E+00]  d Ewald  =-0.6519303E+00-0.272E-03


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


    POTLOK:  cpu time    0.2212: real time    0.2217


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


scaling velocities: factor=    1.0024
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.394532  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.506082 eV

  maximum distance moved by ions :      0.14E-02

    WAVPRE:  cpu time    0.8356: real time    0.8414
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15894.56 KBytes
  max/ min on nodes  :       7994.75       7899.81

    ORTHCH:  cpu time    0.9059: real time    0.9071
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   33.5495: real time   33.6173


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2385: real time    0.2410
    SETDIJ:  cpu time    0.0349: real time    0.0349
     EDDAV:  cpu time   11.0703: real time   11.0846
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5143: real time    0.5149
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.8680: real time   11.8855

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.5678538E-01  (-0.1415951E-02)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6060608 magnetization 

  free energy =  -0.946337747506E+03  energy without entropy=  -0.945991870946E+03


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




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.8105: real time    8.8218
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5183: real time    0.5190
    MIXING:  cpu time    0.0569: real time    0.0570
    --------------------------------------------
      LOOP:  cpu time    9.6104: real time    9.6230

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1062394E-03  (-0.1193336E-03)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6060220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2712
  2.6106  2.6106  2.4195  2.4195  2.2898  2.2898  2.1730  1.9737  1.9737  2.0517
  1.3254  1.3254  1.5590  0.9978  0.9978  0.8640  0.8640  1.2904  1.2904  1.0961
  1.0961  1.2048  1.2048  0.3398  0.8082  0.8082  0.4413  0.9836  0.9836  0.8427
  0.8427  0.5697  0.6193  0.6193  0.6975  0.6975  0.7728  0.7728  0.8508

  free energy =  -0.946337853745E+03  energy without entropy=  -0.945991960610E+03


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




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1914: real time    0.1917
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7398: real time    5.7475
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9639: real time    5.9719

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.8142670E-06  (-0.1667213E-05)
 number of electron     767.9999999 magnetization 
 augmentation part       -9.6060220 magnetization 

  free energy =  -0.946337854559E+03  energy without entropy=  -0.945991990250E+03


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




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


    CHARGE:  cpu time    0.5126: real time    0.5132
    FORLOC:  cpu time    0.2300: real time    0.2302
    FORNL :  cpu time    1.9439: real time    1.9461
    FORCOR:  cpu time    0.4322: real time    0.4325
    FORHAR:  cpu time    0.2733: real time    0.2735
    MIXING:  cpu time    0.0503: real time    0.0504
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.33785456 eV

  energy  without entropy=     -945.99199025  energy(sigma->0) =     -946.22256646
 
 d Force =-0.5675980E-01[-0.109E+00,-0.436E-02]  d Energy =-0.5667741E-01-0.824E-04
 d Force =-0.6940514E+00[-0.106E+01,-0.330E+00]  d Ewald  =-0.6937825E+00-0.269E-03


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


    POTLOK:  cpu time    0.2221: real time    0.2223


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


scaling velocities: factor=    1.0029
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.337855  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.449404 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8397: real time    0.8448
    FEWALD:  cpu time    0.0354: real time    0.0355

 real space projection operators:
  total allocation   :      15894.12 KBytes
  max/ min on nodes  :       7996.50       7897.62

    ORTHCH:  cpu time    0.9084: real time    0.9094
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   32.9342: real time   32.9871


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2033: real time    0.2060
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.4447: real time   10.4595
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5181: real time    0.5189
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.2103: real time   11.2286

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) : 0.6624401E-01  (-0.1401598E-02)
 number of electron     768.0000005 magnetization 
 augmentation part       -9.6043533 magnetization 

  free energy =  -0.946271609732E+03  energy without entropy=  -0.945930871045E+03


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




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2031: real time    0.2081
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.6294: real time    8.6417
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5155: real time    0.5162
    MIXING:  cpu time    0.0474: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.4307: real time    9.4488

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1001881E-03  (-0.1016826E-03)
 number of electron     768.0000005 magnetization 
 augmentation part       -9.6043530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2995
  2.6428  2.6428  2.4336  2.4336  2.3217  2.3217  2.1492  1.9245  1.9245  1.7114
  1.7114  1.5510  1.0463  1.0463  1.2147  1.2147  0.4497  0.4497  0.8367  0.8367
  1.3361  1.0483  1.0483  1.1788  1.1788  0.4897  0.6179  0.6179  0.8695  0.8695
  0.8173  0.8173  0.6421  0.8586  0.7639  0.7639

  free energy =  -0.946271709920E+03  energy without entropy=  -0.945930968788E+03


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




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1913: real time    0.1917
    SETDIJ:  cpu time    0.0318: real time    0.0318
     EDDAV:  cpu time    5.7588: real time    5.7670
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9828: real time    5.9914

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.2684475E-05  (-0.1226739E-05)
 number of electron     768.0000005 magnetization 
 augmentation part       -9.6043530 magnetization 

  free energy =  -0.946271707236E+03  energy without entropy=  -0.945930968779E+03


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




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


    CHARGE:  cpu time    0.5188: real time    0.5196
    FORLOC:  cpu time    0.2474: real time    0.2476
    FORNL :  cpu time    1.9214: real time    1.9243
    FORCOR:  cpu time    0.4323: real time    0.4327
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0499: real time    0.0500
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.27170724 eV

  energy  without entropy=     -945.93096878  energy(sigma->0) =     -946.15812775
 
 d Force =-0.6625332E-01[-0.119E+00,-0.134E-01]  d Energy =-0.6614732E-01-0.106E-03
 d Force =-0.7314802E+00[-0.110E+01,-0.366E+00]  d Ewald  =-0.7312169E+00-0.263E-03


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


    POTLOK:  cpu time    0.2218: real time    0.2221


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


scaling velocities: factor=    1.0034
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.271707  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.383257 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8359: real time    0.8418
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15890.62 KBytes
  max/ min on nodes  :       7994.50       7896.12

    ORTHCH:  cpu time    0.9117: real time    0.9130
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   32.1036: real time   32.1659


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1954: real time    0.2055
    SETDIJ:  cpu time    0.0344: real time    0.0345
     EDDAV:  cpu time   10.7241: real time   10.7430
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5168: real time    0.5174
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   11.4805: real time   11.5101

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) : 0.7538729E-01  (-0.1398346E-02)
 number of electron     768.0000007 magnetization 
 augmentation part       -9.6028696 magnetization 

  free energy =  -0.946196322626E+03  energy without entropy=  -0.945861256233E+03


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




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1918
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.7093: real time    8.7213
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    8.9335: real time    8.9460

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.8460275E-04  (-0.8993621E-04)
 number of electron     768.0000007 magnetization 
 augmentation part       -9.6028696 magnetization 

  free energy =  -0.946196407229E+03  energy without entropy=  -0.945861343922E+03


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




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


    CHARGE:  cpu time    0.5131: real time    0.5141
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9512: real time    1.9537
    FORCOR:  cpu time    0.4319: real time    0.4322
    FORHAR:  cpu time    0.2723: real time    0.2724
    MIXING:  cpu time    0.0528: real time    0.0529
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.19640723 eV

  energy  without entropy=     -945.86134392  energy(sigma->0) =     -946.08471946
 
 d Force =-0.7554231E-01[-0.129E+00,-0.220E-01]  d Energy =-0.7530001E-01-0.242E-03
 d Force =-0.7657344E+00[-0.113E+01,-0.398E+00]  d Ewald  =-0.7654784E+00-0.256E-03


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


    POTLOK:  cpu time    0.2230: real time    0.2232


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


scaling velocities: factor=    1.0038
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.196407  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.307957 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8419: real time    0.8477
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15892.06 KBytes
  max/ min on nodes  :       7993.62       7898.44

    ORTHCH:  cpu time    0.9077: real time    0.9097
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   25.9056: real time   25.9640


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2010: real time    0.2050
    SETDIJ:  cpu time    0.0350: real time    0.0350
     EDDAV:  cpu time   10.3529: real time   10.3660
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5154: real time    0.5159
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   11.1143: real time   11.1321

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) : 0.8404603E-01  (-0.1315848E-02)
 number of electron     768.0000006 magnetization 
 augmentation part       -9.6015151 magnetization 

  free energy =  -0.946112276593E+03  energy without entropy=  -0.945783508653E+03


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




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1920
    SETDIJ:  cpu time    0.0319: real time    0.0320
     EDDAV:  cpu time    8.6129: real time    8.6236
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    8.8374: real time    8.8485

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.8616465E-04  (-0.9600256E-04)
 number of electron     768.0000006 magnetization 
 augmentation part       -9.6015151 magnetization 

  free energy =  -0.946112362758E+03  energy without entropy=  -0.945783609840E+03


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




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


    CHARGE:  cpu time    0.5170: real time    0.5177
    FORLOC:  cpu time    0.2476: real time    0.2477
    FORNL :  cpu time    1.9740: real time    1.9767
    FORCOR:  cpu time    0.4320: real time    0.4323
    FORHAR:  cpu time    0.2721: real time    0.2723
    MIXING:  cpu time    0.0565: real time    0.0565
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.11236276 eV

  energy  without entropy=     -945.78360984  energy(sigma->0) =     -946.00277845
 
 d Force =-0.8445594E-01[-0.138E+00,-0.305E-01]  d Energy =-0.8404447E-01-0.411E-03
 d Force =-0.7976099E+00[-0.117E+01,-0.427E+00]  d Ewald  =-0.7973669E+00-0.243E-03


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


    POTLOK:  cpu time    0.2217: real time    0.2219


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


scaling velocities: factor=    1.0043
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.112363  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.223913 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8347: real time    0.8405
    FEWALD:  cpu time    0.0356: real time    0.0358

 real space projection operators:
  total allocation   :      15891.25 KBytes
  max/ min on nodes  :       7991.56       7899.69

    ORTHCH:  cpu time    0.9085: real time    0.9096
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   25.4839: real time   25.5360


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2417: real time    0.2442
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   10.5003: real time   10.5131
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5152: real time    0.5159
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   11.3016: real time   11.3177

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.9251796E-01  (-0.1287572E-02)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.6003879 magnetization 

  free energy =  -0.946019758633E+03  energy without entropy=  -0.945697898983E+03


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




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.1926
    SETDIJ:  cpu time    0.0317: real time    0.0319
     EDDAV:  cpu time    8.6570: real time    8.6731
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5126: real time    0.5132
    MIXING:  cpu time    0.0506: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time    9.4444: real time    9.4624

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1042731E-03  (-0.1197386E-03)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.6003384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2920
  2.6218  2.4829  2.4829  2.2967  2.2967  2.2559  2.2559  1.9827  1.9827  1.6664
  1.6664  1.0869  1.0869  1.3155  1.3155  1.0809  1.0809  1.3824  0.3164  0.7613
  0.7613  0.5142  0.5142  0.6464  0.6464  0.7792  0.7792  1.0081  1.0081  1.0974
  0.9125  0.9125  0.8274  0.6775  0.7190

  free energy =  -0.946019862906E+03  energy without entropy=  -0.945697989481E+03


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




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7347: real time    5.7431
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9593: real time    5.9681

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.6335213E-06  (-0.1368129E-05)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.6003384 magnetization 

  free energy =  -0.946019863540E+03  energy without entropy=  -0.945697982086E+03


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




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


    CHARGE:  cpu time    0.5151: real time    0.5158
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9776: real time    1.9803
    FORCOR:  cpu time    0.4318: real time    0.4322
    FORHAR:  cpu time    0.2720: real time    0.2721
    MIXING:  cpu time    0.0470: real time    0.0470
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -946.01986354 eV

  energy  without entropy=     -945.69798209  energy(sigma->0) =     -945.91256972
 
 d Force =-0.9288343E-01[-0.147E+00,-0.384E-01]  d Energy =-0.9249922E-01-0.384E-03
 d Force =-0.8278083E+00[-0.120E+01,-0.455E+00]  d Ewald  =-0.8275848E+00-0.223E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2219


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


scaling velocities: factor=    1.0047
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -946.019864  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.131413 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8374: real time    0.8436
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15887.56 KBytes
  max/ min on nodes  :       7990.12       7897.44

    ORTHCH:  cpu time    0.9142: real time    0.9156
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   32.2184: real time   32.2785


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2247: real time    0.2269
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.2118: real time   11.2256
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5128: real time    0.5134
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   11.9934: real time   12.0099

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) : 0.1002866E+00  (-0.1292333E-02)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5993991 magnetization 

  free energy =  -0.945919576288E+03  energy without entropy=  -0.945605072656E+03


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




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1919: real time    0.1923
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    8.7374: real time    8.7484
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5142: real time    0.5149
    MIXING:  cpu time    0.0502: real time    0.0503
    --------------------------------------------
      LOOP:  cpu time    9.5266: real time    9.5387

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.1089837E-03  (-0.1236768E-03)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5993882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2964
  2.6198  2.4827  2.4827  2.3761  2.3761  2.2287  2.2287  2.0334  1.8751  1.8751
  1.5456  1.5456  1.2291  1.2291  1.3394  1.3394  1.0810  1.0810  0.9218  0.9218
  0.7434  0.7434  1.1378  0.4808  0.5785  0.5785  0.7501  0.7501  0.9845  0.9845
  0.5663  0.6761  0.6761  0.8733  0.8733  0.8798  0.8798

  free energy =  -0.945919685271E+03  energy without entropy=  -0.945605233583E+03


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




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1921: real time    0.1925
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7477: real time    5.7545
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9725: real time    5.9797

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3811409E-05  (-0.2235882E-05)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5993882 magnetization 

  free energy =  -0.945919681460E+03  energy without entropy=  -0.945605249180E+03


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




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


    CHARGE:  cpu time    0.5154: real time    0.5160
    FORLOC:  cpu time    0.2475: real time    0.2477
    FORNL :  cpu time    1.9574: real time    1.9596
    FORCOR:  cpu time    0.4243: real time    0.4778
    FORHAR:  cpu time    0.2722: real time    0.2724
    MIXING:  cpu time    0.0529: real time    0.0530
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.91968146 eV

  energy  without entropy=     -945.60524918  energy(sigma->0) =     -945.81487070
 
 d Force =-0.1005892E+00[-0.155E+00,-0.458E-01]  d Energy =-0.1001821E+00-0.407E-03
 d Force =-0.8566639E+00[-0.123E+01,-0.481E+00]  d Ewald  =-0.8564697E+00-0.194E-03


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


    POTLOK:  cpu time    0.2213: real time    0.2216


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


scaling velocities: factor=    1.0051
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.919681  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -936.031231 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8364: real time    0.8420
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15886.62 KBytes
  max/ min on nodes  :       7991.12       7895.50

    ORTHCH:  cpu time    0.9130: real time    0.9141
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   33.0117: real time   33.1184


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1989: real time    0.2012
    SETDIJ:  cpu time    0.0344: real time    0.0345
     EDDAV:  cpu time   11.0883: real time   11.1084
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5148: real time    0.5155
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   11.8465: real time   11.8695

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1070098E+00  (-0.1352044E-02)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5986446 magnetization 

  free energy =  -0.945812675429E+03  energy without entropy=  -0.945506178956E+03


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




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1977: real time    0.1993
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time    8.7560: real time    8.7688
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5166: real time    0.5176
    MIXING:  cpu time    0.0570: real time    0.0570
    --------------------------------------------
      LOOP:  cpu time    9.5628: real time    9.5782

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.9728225E-04  (-0.1239453E-03)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5986154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2877
  2.6057  2.5052  2.5052  2.3448  2.3448  2.1984  2.1984  2.0082  2.0082  1.7097
  1.7097  1.7440  1.1418  1.1418  1.2740  1.2740  1.3192  1.3192  0.6231  0.6231
  1.0515  1.0515  0.8232  0.8232  1.0883  1.0883  0.8024  0.8024  0.5654  0.5654
  0.8982  0.8982  0.9836  0.5417  0.7801  0.7801  0.7084  0.7084  0.6595

  free energy =  -0.945812772712E+03  energy without entropy=  -0.945506303111E+03


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




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1922
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    5.7536: real time    5.7618
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9783: real time    5.9869

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.3741341E-05  (-0.3705412E-05)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5986154 magnetization 

  free energy =  -0.945812768970E+03  energy without entropy=  -0.945506306587E+03


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




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


    CHARGE:  cpu time    0.5160: real time    0.5167
    FORLOC:  cpu time    0.2299: real time    0.2301
    FORNL :  cpu time    1.9604: real time    1.9638
    FORCOR:  cpu time    0.4324: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2724
    MIXING:  cpu time    0.0502: real time    0.0503
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.81276897 eV

  energy  without entropy=     -945.50630659  energy(sigma->0) =     -945.71061484
 
 d Force =-0.1071654E+00[-0.162E+00,-0.520E-01]  d Energy =-0.1069125E+00-0.253E-03
 d Force =-0.8843419E+00[-0.126E+01,-0.505E+00]  d Ewald  =-0.8841789E+00-0.163E-03


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


    POTLOK:  cpu time    0.2210: real time    0.2215


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


scaling velocities: factor=    1.0054
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.812769  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.924319 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8411: real time    0.8467
    FEWALD:  cpu time    0.0354: real time    0.0355

 real space projection operators:
  total allocation   :      15880.56 KBytes
  max/ min on nodes  :       7989.25       7891.31

    ORTHCH:  cpu time    0.9140: real time    0.9151
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
     LOOP+:  cpu time   32.8930: real time   32.9561


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2000: real time    0.2370
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time   11.2244: real time   11.2446
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5155: real time    0.5162
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.9840: real time   12.0418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1124994E+00  (-0.1325424E-02)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5980244 magnetization 

  free energy =  -0.945700273305E+03  energy without entropy=  -0.945402159832E+03


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




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1922: real time    0.1928
    SETDIJ:  cpu time    0.0320: real time    0.0320
     EDDAV:  cpu time    8.6746: real time    8.6869
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5142: real time    0.5149
    MIXING:  cpu time    0.0474: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    9.4611: real time    9.4749

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1113633E-03  (-0.1231227E-03)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5980225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2803
  2.5190  2.5190  2.5251  2.2708  2.2708  2.2209  1.9153  1.9153  1.7014  1.6365
  1.6365  1.3776  1.3776  1.2297  1.2297  0.9338  0.9338  0.7294  0.7294  1.2963
  1.2963  1.0125  1.0125  0.9425  0.9425  0.5164  0.5164  0.7231  0.7231  0.9486
  0.9486  0.7248  0.7248  0.6560  0.6560  0.7794

  free energy =  -0.945700384669E+03  energy without entropy=  -0.945402245376E+03


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




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1990: real time    0.2020
    SETDIJ:  cpu time    0.0346: real time    0.0346
     EDDAV:  cpu time    5.6845: real time    5.6919
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9191: real time    5.9295

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.2505101E-05  (-0.2197579E-05)
 number of electron     768.0000003 magnetization 
 augmentation part       -9.5980225 magnetization 

  free energy =  -0.945700382164E+03  energy without entropy=  -0.945402203514E+03


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




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


    CHARGE:  cpu time    0.5158: real time    0.5165
    FORLOC:  cpu time    0.2300: real time    0.2301
    FORNL :  cpu time    1.9697: real time    1.9722
    FORCOR:  cpu time    0.4324: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2725
    MIXING:  cpu time    0.0500: real time    0.0500
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.70038216 eV

  energy  without entropy=     -945.40220351  energy(sigma->0) =     -945.60098928
 
 d Force =-0.1125284E+00[-0.168E+00,-0.571E-01]  d Energy =-0.1123868E+00-0.142E-03
 d Force =-0.9111006E+00[-0.129E+01,-0.529E+00]  d Ewald  =-0.9109779E+00-0.123E-03


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


    POTLOK:  cpu time    0.2214: real time    0.2217


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


scaling velocities: factor=    1.0057
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.700382  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.811932 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8392: real time    0.8448
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15882.88 KBytes
  max/ min on nodes  :       7989.31       7893.56

    ORTHCH:  cpu time    0.9067: real time    0.9078
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time   32.8704: real time   32.9678


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1968: real time    0.2017
    SETDIJ:  cpu time    0.0343: real time    0.0345
     EDDAV:  cpu time   11.3773: real time   11.3981
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5115: real time    0.5121
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   12.1295: real time   12.1560

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1163181E+00  (-0.1333384E-02)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5976768 magnetization 

  free energy =  -0.945584066545E+03  energy without entropy=  -0.945294221836E+03


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




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1979: real time    0.1993
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    8.9507: real time    8.9642
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5141: real time    0.5147
    MIXING:  cpu time    0.0533: real time    0.0533
    --------------------------------------------
      LOOP:  cpu time    9.7514: real time    9.7670

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.1283398E-03  (-0.1298612E-03)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5976578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2713
  2.5788  2.4967  2.4967  2.3754  2.3754  2.1694  1.9972  1.9972  1.8484  1.6871
  1.6871  1.1116  1.1116  1.2251  1.2251  0.7093  0.7093  1.3526  1.2184  1.2184
  1.0627  1.0627  0.8168  0.8168  1.0736  1.0736  0.4829  0.4829  0.7111  0.7111
  0.5664  0.8558  0.8558  0.6769  0.7581  0.7581  1.0137  0.9396

  free energy =  -0.945584194885E+03  energy without entropy=  -0.945294386058E+03


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




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1918: real time    0.1923
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7330: real time    5.7421
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.9575: real time    5.9671

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.5826951E-06  (-0.1218040E-05)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5976578 magnetization 

  free energy =  -0.945584195467E+03  energy without entropy=  -0.945294386553E+03


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




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


    CHARGE:  cpu time    0.5180: real time    0.5188
    FORLOC:  cpu time    0.2299: real time    0.2300
    FORNL :  cpu time    1.9618: real time    1.9645
    FORCOR:  cpu time    0.4321: real time    0.4324
    FORHAR:  cpu time    0.2720: real time    0.2724
    MIXING:  cpu time    0.0563: real time    0.0564
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.58419547 eV

  energy  without entropy=     -945.29438655  energy(sigma->0) =     -945.48759250
 
 d Force =-0.1163970E+00[-0.172E+00,-0.608E-01]  d Energy =-0.1161867E+00-0.210E-03
 d Force =-0.9365983E+00[-0.132E+01,-0.551E+00]  d Ewald  =-0.9365142E+00-0.841E-04


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


    POTLOK:  cpu time    0.2217: real time    0.2219


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


scaling velocities: factor=    1.0059
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.584195  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.695745 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8419: real time    0.8477
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15884.62 KBytes
  max/ min on nodes  :       7991.69       7892.94

    ORTHCH:  cpu time    0.9094: real time    0.9108
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
     LOOP+:  cpu time   33.3485: real time   33.4166


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2000: real time    0.2024
    SETDIJ:  cpu time    0.0345: real time    0.0345
     EDDAV:  cpu time   11.5069: real time   11.5222
       DOS:  cpu time    0.0008: real time    0.0009
    CHARGE:  cpu time    0.5162: real time    0.5168
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   12.2675: real time   12.2858

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1182520E+00  (-0.1306139E-02)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5974972 magnetization 

  free energy =  -0.945465942929E+03  energy without entropy=  -0.945184340972E+03


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




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1915: real time    0.1919
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    8.6918: real time    8.7033
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5182: real time    0.5189
    MIXING:  cpu time    0.0506: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time    9.4848: real time    9.4975

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1334606E-03  (-0.1414764E-03)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5974350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2795
  2.5016  2.5016  2.4469  2.4469  2.1072  2.0740  2.0740  1.9024  1.9024  1.6891
  0.9744  0.9744  0.7457  0.7457  1.1265  1.1265  1.1899  1.1899  1.4597  1.4597
  1.2246  1.2246  1.3315  0.3989  0.4374  0.6219  0.6219  0.7744  0.7744  0.7439
  0.7439  0.8652  0.8652  0.7338  0.7820

  free energy =  -0.945466076390E+03  energy without entropy=  -0.945184459072E+03


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




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1982: real time    0.2103
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    5.7970: real time    5.8049
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    6.0305: real time    6.0504

 eigenvalue-minimisations  :   624
 total energy-change (2. order) : 0.2969275E-05  (-0.1308064E-05)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5974350 magnetization 

  free energy =  -0.945466073421E+03  energy without entropy=  -0.945184444145E+03


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




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


    CHARGE:  cpu time    0.5149: real time    0.5156
    FORLOC:  cpu time    0.2297: real time    0.2301
    FORNL :  cpu time    1.9575: real time    1.9601
    FORCOR:  cpu time    0.4324: real time    0.4328
    FORHAR:  cpu time    0.2723: real time    0.2724
    MIXING:  cpu time    0.0469: real time    0.0470
    OFIELD:  cpu time    0.0001: real time    0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.46607342 eV

  energy  without entropy=     -945.18444414  energy(sigma->0) =     -945.37219700
 
 d Force =-0.1183349E+00[-0.174E+00,-0.627E-01]  d Energy =-0.1181220E+00-0.213E-03
 d Force =-0.9599629E+00[-0.135E+01,-0.572E+00]  d Ewald  =-0.9599232E+00-0.397E-04


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


    POTLOK:  cpu time    0.2217: real time    0.2219


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


scaling velocities: factor=    1.0060
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.466073  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.577623 eV

  maximum distance moved by ions :      0.15E-02

    WAVPRE:  cpu time    0.8340: real time    0.8435
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15886.50 KBytes
  max/ min on nodes  :       7989.81       7896.69

    ORTHCH:  cpu time    0.9045: real time    0.9056
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time   33.2637: real time   33.3352


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1957: real time    0.2027
    SETDIJ:  cpu time    0.0343: real time    0.0345
     EDDAV:  cpu time   11.3931: real time   11.4090
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5161: real time    0.5168
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   12.1489: real time   12.1726

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) : 0.1179273E+00  (-0.1275375E-02)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5973950 magnetization 

  free energy =  -0.945348149133E+03  energy without entropy=  -0.945074278824E+03


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




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1974: real time    0.1990
    SETDIJ:  cpu time    0.0345: real time    0.0346
     EDDAV:  cpu time    8.6110: real time    8.6232
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.5149: real time    0.5156
    MIXING:  cpu time    0.0503: real time    0.0504
    --------------------------------------------
      LOOP:  cpu time    9.4092: real time    9.4238

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.1295971E-03  (-0.1397323E-03)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5973587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2674
  2.5127  2.5127  2.4476  2.4476  2.1805  2.0864  2.0864  1.8900  1.8900  1.7408
  1.4538  1.4538  1.2027  1.2027  0.7532  0.7532  1.2748  1.2748  0.9968  0.9968
  1.0733  1.0733  1.2994  0.4041  0.8297  0.8297  0.5707  0.5707  0.7583  0.7583
  0.7465  0.7465  0.9741  0.8604  0.7001  0.7540  0.7877

  free energy =  -0.945348278730E+03  energy without entropy=  -0.945074442064E+03


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




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1919: real time    0.1925
    SETDIJ:  cpu time    0.0319: real time    0.0319
     EDDAV:  cpu time    5.7528: real time    5.7607
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.9775: real time    5.9860

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.4018148E-07  (-0.1118073E-05)
 number of electron     768.0000002 magnetization 
 augmentation part       -9.5973587 magnetization 

  free energy =  -0.945348278770E+03  energy without entropy=  -0.945074447870E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6310       2 -72.6605       3 -72.6335       4 -72.6159       5 -72.7378
       6 -72.7149       7 -72.7343       8 -72.6798       9 -72.7120      10 -72.6587
      11 -72.6937      12 -72.6715      13 -72.6437      14 -72.6013      15 -72.6167
      16 -72.6917      17 -72.6653      18 -72.6584      19 -72.6962      20 -72.6610
      21 -72.6546      22 -72.7028      23 -72.6879      24 -72.6811      25 -72.6671
      26 -72.6373      27 -72.6955      28 -72.6928      29 -72.6718      30 -72.6664
      31 -72.6677      32 -72.7161      33 -72.6608      34 -72.6460      35 -72.6950
      36 -72.6331      37 -72.6843      38 -72.6598      39 -72.6847      40 -72.6749
      41 -72.6300      42 -72.6464      43 -72.7178      44 -72.6495      45 -72.7300
      46 -72.6502      47 -72.6788      48 -72.6904      49 -72.6360      50 -72.6597
      51 -72.6323      52 -72.6324      53 -72.6641      54 -72.6876      55 -72.6286
      56 -72.7043      57 -72.5675      58 -72.6857      59 -72.6483      60 -72.6971
      61 -72.6548      62 -72.6164      63 -72.6497      64 -72.7060      65 -72.6343
      66 -72.6772      67 -72.6537      68 -72.5982      69 -72.7041      70 -72.6653
      71 -72.6860      72 -72.6439      73 -72.6897      74 -72.6423      75 -72.6581
      76 -72.6043      77 -72.6240      78 -72.6015      79 -72.6085      80 -72.6446
      81 -72.6415      82 -72.6706      83 -72.6265      84 -72.6717      85 -72.6930
      86 -72.6988      87 -72.6494      88 -72.6904      89 -72.6591      90 -72.7318
      91 -72.6899      92 -72.7355      93 -72.6804      94 -72.6988      95 -72.5882
      96 -72.7426      97 -72.6914      98 -72.6920      99 -72.6936     100 -72.6488
     101 -72.6764     102 -72.6781     103 -72.6981     104 -72.6782     105 -72.7465
     106 -72.7554     107 -72.7605     108 -72.7413     109 -72.8036     110 -72.7008
     111 -72.6840     112 -72.7000     113 -72.6575     114 -72.7217     115 -72.6039
     116 -72.6296     117 -72.6897     118 -72.6893     119 -72.7035     120 -72.7103
     121 -72.6592     122 -72.6841     123 -72.7177     124 -72.6775     125 -72.6913
     126 -72.6701     127 -72.6671     128 -72.6441     129 -72.5950     130 -72.6260
     131 -72.7145     132 -72.6655     133 -72.6799     134 -72.6533     135 -72.7193
     136 -72.6841     137 -72.6024     138 -72.6002     139 -72.7373     140 -72.6249
     141 -72.6548     142 -72.6071     143 -72.6757     144 -72.6825     145 -72.6214
     146 -72.7364     147 -72.6933     148 -72.7556     149 -72.6601     150 -72.7465
     151 -72.6565     152 -72.7509     153 -72.6389     154 -72.7703     155 -72.6834
     156 -72.6718     157 -72.6397     158 -72.7154     159 -72.6229     160 -72.7292
     161 -72.7018     162 -72.6627     163 -72.7157     164 -72.7223     165 -72.7097
     166 -72.7109     167 -72.6936     168 -72.6903     169 -72.7426     170 -72.7255
     171 -72.7504     172 -72.7181     173 -72.7907     174 -72.6916     175 -72.7158
     176 -72.7355     177 -72.6551     178 -72.6351     179 -72.7145     180 -72.7194
     181 -72.7233     182 -72.6590     183 -72.7225     184 -72.7860     185 -72.7484
     186 -72.6962     187 -72.6956     188 -72.6386     189 -72.7092     190 -72.6351
     191 -72.6718     192 -72.6971     193 -72.7096     194 -72.7225     195 -72.7296
     196 -72.6587     197 -72.7514     198 -72.6911     199 -72.7160     200 -72.6992
     201 -72.7062     202 -72.6828     203 -72.6700     204 -72.7087     205 -72.6690
     206 -72.6665     207 -72.6932     208 -72.6997     209 -72.6704     210 -72.7286
     211 -72.6676     212 -72.6618     213 -72.6829     214 -72.7020     215 -72.6616
     216 -72.6379     217 -72.6613     218 -72.6797     219 -72.6769     220 -72.6837
     221 -72.7005     222 -72.6920     223 -72.6906     224 -72.6953     225 -72.7075
     226 -72.7028     227 -72.6987     228 -72.6402     229 -72.6593     230 -72.6415
     231 -72.6750     232 -72.6763     233 -72.6603     234 -72.6652     235 -72.6558
     236 -72.6274     237 -72.8023     238 -72.7232     239 -72.7267     240 -72.6486
     241 -72.6773     242 -72.7899     243 -72.6584     244 -72.6933     245 -72.6885
     246 -72.7014     247 -72.6434     248 -72.7425     249 -72.6425     250 -72.6588
     251 -72.6415     252 -72.6932     253 -72.7086     254 -72.6811     255 -72.6279
     256 -72.6611
 
 
 
 E-fermi :   7.6126     XC(G=0): -10.1650     alpha+bet :-14.7799


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.1913      2.00000
      2      -2.7105      2.00000
      3      -2.6664      2.00000
      4      -2.6393      2.00000
      5      -2.6112      2.00000
      6      -2.5849      2.00000
      7      -2.5534      2.00000
      8      -2.1742      2.00000
      9      -2.1458      2.00000
     10      -2.1280      2.00000
     11      -2.1097      2.00000
     12      -2.0758      2.00000
     13      -2.0714      2.00000
     14      -2.0502      2.00000
     15      -2.0307      2.00000
     16      -2.0267      2.00000
     17      -2.0004      2.00000
     18      -1.9846      2.00000
     19      -1.9337      2.00000
     20      -1.5755      2.00000
     21      -1.5593      2.00000
     22      -1.5409      2.00000
     23      -1.4987      2.00000
     24      -1.4932      2.00000
     25      -1.4791      2.00000
     26      -1.4557      2.00000
     27      -1.4107      2.00000
     28      -0.9984      2.00000
     29      -0.9839      2.00000
     30      -0.9678      2.00000
     31      -0.9459      2.00000
     32      -0.9164      2.00000
     33      -0.8846      2.00000
     34      -0.5503      2.00000
     35      -0.5302      2.00000
     36      -0.5150      2.00000
     37      -0.4888      2.00000
     38      -0.4809      2.00000
     39      -0.4694      2.00000
     40      -0.4660      2.00000
     41      -0.4599      2.00000
     42      -0.4377      2.00000
     43      -0.4214      2.00000
     44      -0.4081      2.00000
     45      -0.3964      2.00000
     46      -0.3892      2.00000
     47      -0.3683      2.00000
     48      -0.3599      2.00000
     49      -0.3366      2.00000
     50      -0.3283      2.00000
     51      -0.3266      2.00000
     52      -0.3033      2.00000
     53      -0.3025      2.00000
     54      -0.2945      2.00000
     55      -0.2621      2.00000
     56      -0.2559      2.00000
     57      -0.2449      2.00000
     58       0.0216      2.00000
     59       0.0365      2.00000
     60       0.0629      2.00000
     61       0.0778      2.00000
     62       0.0940      2.00000
     63       0.1072      2.00000
     64       0.1175      2.00000
     65       0.1221      2.00000
     66       0.1362      2.00000
     67       0.1454      2.00000
     68       0.1680      2.00000
     69       0.1707      2.00000
     70       0.1777      2.00000
     71       0.1969      2.00000
     72       0.2004      2.00000
     73       0.2106      2.00000
     74       0.2281      2.00000
     75       0.2530      2.00000
     76       0.2556      2.00000
     77       0.2658      2.00000
     78       0.2821      2.00000
     79       0.2905      2.00000
     80       0.3004      2.00000
     81       0.3229      2.00000
     82       1.1770      2.00000
     83       1.1905      2.00000
     84       1.2083      2.00000
     85       1.2189      2.00000
     86       1.2413      2.00000
     87       1.2502      2.00000
     88       1.2614      2.00000
     89       1.2849      2.00000
     90       1.2889      2.00000
     91       1.3178      2.00000
     92       1.3205      2.00000
     93       1.3536      2.00000
     94       1.6231      2.00000
     95       1.6716      2.00000
     96       1.6806      2.00000
     97       1.6867      2.00000
     98       1.7141      2.00000
     99       1.7234      2.00000
    100       1.7341      2.00000
    101       1.7430      2.00000
    102       1.7539      2.00000
    103       1.7582      2.00000
    104       1.7703      2.00000
    105       1.7835      2.00000
    106       1.7880      2.00000
    107       1.7944      2.00000
    108       1.8063      2.00000
    109       1.8099      2.00000
    110       1.8124      2.00000
    111       1.8238      2.00000
    112       1.8304      2.00000
    113       1.8514      2.00000
    114       1.8557      2.00000
    115       1.8699      2.00000
    116       1.8772      2.00000
    117       1.8924      2.00000
    118       1.9018      2.00000
    119       1.9140      2.00000
    120       1.9208      2.00000
    121       1.9248      2.00000
    122       1.9405      2.00000
    123       1.9542      2.00000
    124       2.2190      2.00000
    125       2.2480      2.00000
    126       2.2555      2.00000
    127       2.2720      2.00000
    128       2.2789      2.00000
    129       2.2832      2.00000
    130       2.2966      2.00000
    131       2.3149      2.00000
    132       2.3260      2.00000
    133       2.3315      2.00000
    134       2.3433      2.00000
    135       2.3471      2.00000
    136       2.3652      2.00000
    137       2.3713      2.00000
    138       2.3870      2.00000
    139       2.3909      2.00000
    140       2.3983      2.00000
    141       2.4138      2.00000
    142       2.4344      2.00000
    143       2.4414      2.00000
    144       2.4482      2.00000
    145       2.4725      2.00000
    146       2.4787      2.00000
    147       2.5055      2.00000
    148       2.7519      2.00000
    149       2.8079      2.00000
    150       2.8210      2.00000
    151       2.8293      2.00000
    152       2.8393      2.00000
    153       2.8433      2.00000
    154       2.8589      2.00000
    155       2.8692      2.00000
    156       2.8734      2.00000
    157       2.8764      2.00000
    158       2.8834      2.00000
    159       2.9052      2.00000
    160       2.9101      2.00000
    161       2.9151      2.00000
    162       2.9180      2.00000
    163       2.9348      2.00000
    164       2.9417      2.00000
    165       2.9506      2.00000
    166       2.9658      2.00000
    167       2.9718      2.00000
    168       2.9841      2.00000
    169       2.9980      2.00000
    170       3.0254      2.00000
    171       3.0379      2.00000
    172       3.3519      2.00000
    173       3.3577      2.00000
    174       3.3661      2.00000
    175       3.3692      2.00000
    176       3.5346      2.00000
    177       3.5530      2.00000
    178       3.5577      2.00000
    179       3.5642      2.00000
    180       3.8422      2.00000
    181       3.8468      2.00000
    182       3.8689      2.00000
    183       3.8812      2.00000
    184       3.8920      2.00000
    185       3.8980      2.00000
    186       3.9087      2.00000
    187       3.9163      2.00000
    188       3.9262      2.00000
    189       3.9360      2.00000
    190       3.9574      2.00000
    191       3.9613      2.00000
    192       3.9666      2.00000
    193       3.9771      2.00000
    194       3.9896      2.00000
    195       4.0021      2.00000
    196       4.0053      2.00000
    197       4.0169      2.00000
    198       4.0244      2.00000
    199       4.0329      2.00000
    200       4.0489      2.00000
    201       4.0657      2.00000
    202       4.0751      2.00000
    203       4.0930      2.00000
    204       4.2796      2.00000
    205       4.2972      2.00000
    206       4.3025      2.00000
    207       4.3183      2.00000
    208       4.3224      2.00000
    209       4.3369      2.00000
    210       4.3399      2.00000
    211       4.3470      2.00000
    212       4.3592      2.00000
    213       4.3768      2.00000
    214       4.3830      2.00000
    215       4.3917      2.00000
    216       4.4032      2.00000
    217       4.4094      2.00000
    218       4.4114      2.00000
    219       4.4201      2.00000
    220       4.4324      2.00000
    221       4.4402      2.00000
    222       4.4448      2.00000
    223       4.4534      2.00000
    224       4.4634      2.00000
    225       4.4809      2.00000
    226       4.4850      2.00000
    227       4.4865      2.00000
    228       4.5594      2.00000
    229       4.5629      2.00000
    230       4.5831      2.00000
    231       4.5951      2.00000
    232       4.6042      2.00000
    233       4.6105      2.00000
    234       4.6212      2.00000
    235       4.6252      2.00000
    236       4.6283      2.00000
    237       4.6423      2.00000
    238       4.6459      2.00000
    239       4.6573      2.00000
    240       4.6673      2.00000
    241       4.6709      2.00000
    242       4.6799      2.00000
    243       4.6826      2.00000
    244       4.6906      2.00000
    245       4.7151      2.00000
    246       4.7227      2.00000
    247       4.7248      2.00000
    248       4.7312      2.00000
    249       4.7384      2.00000
    250       4.7543      2.00000
    251       4.7836      2.00000
    252       5.0304      2.00000
    253       5.0333      2.00000
    254       5.0460      2.00000
    255       5.4427      2.00000
    256       5.4667      2.00000
    257       5.4890      2.00000
    258       5.5013      2.00000
    259       5.5133      2.00000
    260       5.5233      2.00000
    261       5.5367      2.00000
    262       5.5503      2.00000
    263       5.5646      2.00000
    264       5.5844      2.00000
    265       5.5957      2.00000
    266       5.6136      2.00000
    267       5.9297      2.00000
    268       5.9459      2.00000
    269       5.9653      2.00000
    270       5.9742      2.00000
    271       5.9771      2.00000
    272       5.9942      2.00000
    273       6.0092      2.00000
    274       6.0134      2.00000
    275       6.0226      2.00000
    276       6.0274      2.00000
    277       6.0494      2.00000
    278       6.0509      2.00000
    279       6.0615      2.00000
    280       6.0650      2.00000
    281       6.0717      2.00000
    282       6.0785      2.00000
    283       6.0926      2.00000
    284       6.0980      2.00000
    285       6.1044      2.00000
    286       6.1121      2.00000
    287       6.1277      2.00000
    288       6.1363      2.00000
    289       6.1398      2.00000
    290       6.1439      2.00000
    291       6.1512      2.00000
    292       6.1562      2.00000
    293       6.1631      2.00000
    294       6.1685      2.00000
    295       6.1799      2.00000
    296       6.1932      2.00000
    297       6.2017      2.00000
    298       6.2064      2.00000
    299       6.2134      2.00000
    300       6.2188      2.00000
    301       6.2386      2.00000
    302       6.2471      2.00000
    303       6.3072      2.00000
    304       6.3205      2.00000
    305       6.3247      2.00000
    306       6.4935      2.00000
    307       6.5031      2.00000
    308       6.5159      2.00000
    309       6.5309      2.00000
    310       6.5489      2.00000
    311       6.5518      2.00000
    312       6.5685      2.00000
    313       6.5886      2.00000
    314       6.6056      2.00000
    315       6.6102      2.00000
    316       6.6332      2.00000
    317       6.6447      2.00000
    318       6.7498      2.00000
    319       6.7659      2.00000
    320       6.7845      2.00000
    321       6.7870      2.00000
    322       6.8108      2.00000
    323       6.8129      2.00000
    324       6.8364      2.00000
    325       6.8581      2.00000
    326       6.8765      2.00000
    327       6.8819      2.00000
    328       6.8874      2.00000
    329       6.8896      2.00000
    330       6.9958      2.00012
    331       7.0173      2.00021
    332       7.0226      2.00025
    333       7.0301      2.00030
    334       7.0454      2.00045
    335       7.0611      2.00068
    336       7.0667      2.00078
    337       7.0807      2.00110
    338       7.0863      2.00126
    339       7.1017      2.00181
    340       7.1077      2.00207
    341       7.1121      2.00229
    342       7.1260      2.00311
    343       7.1280      2.00324
    344       7.1326      2.00357
    345       7.1433      2.00447
    346       7.1460      2.00472
    347       7.1495      2.00506
    348       7.1596      2.00619
    349       7.1654      2.00693
    350       7.1800      2.00911
    351       7.1839      2.00979
    352       7.1903      2.01096
    353       7.1987      2.01267
    354       7.2079      2.01480
    355       7.2107      2.01550
    356       7.2159      2.01684
    357       7.2345      2.02239
    358       7.2372      2.02329
    359       7.2395      2.02408
    360       7.2447      2.02591
    361       7.2605      2.03199
    362       7.2669      2.03463
    363       7.2705      2.03617
    364       7.2884      2.04418
    365       7.2957      2.04755
    366       7.3777      2.07009
    367       7.3891      2.06686
    368       7.4022      2.05948
    369       7.4129      2.05001
    370       7.4226      2.03835
    371       7.4310      2.02555
    372       7.4384      2.01210
    373       7.4443      1.99985
    374       7.4543      1.97579
    375       7.4647      1.94599
    376       7.4684      1.93402
    377       7.4831      1.88056
    378       7.5343      1.60981
    379       7.5547      1.46826
    380       7.5625      1.41009
    381       7.5842      1.23839
    382       7.6056      1.05965
    383       7.6122      1.00366
    384       7.6260      0.88696
    385       7.6380      0.78754
    386       7.6452      0.72858
    387       7.6567      0.63722
    388       7.6593      0.61678
    389       7.6642      0.57958
    390       7.6744      0.50406
    391       7.6920      0.38318
    392       7.7090      0.28044
    393       7.7263      0.18950
    394       7.7379      0.13699
    395       7.7473      0.09955
    396       7.7599      0.05630
    397       7.7721      0.02136
    398       7.7814     -0.00093
    399       7.7996     -0.03396
    400       7.8212     -0.05799
    401       7.8500     -0.07045
    402       8.0416     -0.00974
    403       8.0687     -0.00584
    404       8.1092     -0.00250
    405       8.1164     -0.00213
    406       8.1453     -0.00108
    407       8.1843     -0.00040
    408       8.6493     -0.00000
    409       8.6606     -0.00000
    410       8.6649     -0.00000
    411       8.6732     -0.00000
    412       8.6824     -0.00000
    413       8.6893     -0.00000
    414       8.7059     -0.00000
    415       8.7145     -0.00000
    416       8.7175     -0.00000
    417       8.7305     -0.00000
    418       8.7372     -0.00000
    419       8.7429     -0.00000
    420       8.7442     -0.00000
    421       8.7479     -0.00000
    422       8.7555     -0.00000
    423       8.7716     -0.00000
    424       8.7809     -0.00000
    425       8.7857     -0.00000
    426       8.7933     -0.00000
    427       8.7989     -0.00000
    428       8.8014     -0.00000
    429       8.8210     -0.00000
    430       8.8263     -0.00000
    431       8.8425     -0.00000
    432       8.8596     -0.00000
    433       8.8811     -0.00000
    434       8.8886     -0.00000
    435       8.8971     -0.00000
    436       8.9018     -0.00000
    437       8.9127     -0.00000
    438       8.9303     -0.00000
    439       8.9355     -0.00000
    440       8.9374     -0.00000
    441       8.9521     -0.00000
    442       8.9663     -0.00000
    443       8.9668     -0.00000
    444       8.9718     -0.00000
    445       8.9774     -0.00000
    446       8.9839     -0.00000
    447       8.9915     -0.00000
    448       9.0031     -0.00000
    449       9.0071     -0.00000
    450       9.0181     -0.00000
    451       9.0264     -0.00000
    452       9.0384     -0.00000
    453       9.0457     -0.00000
    454       9.0525     -0.00000
    455       9.0706     -0.00000
    456       9.0761     -0.00000
    457       9.0805     -0.00000
    458       9.0912     -0.00000
    459       9.1020     -0.00000
    460       9.1106     -0.00000
    461       9.1164     -0.00000
    462       9.1795     -0.00000
    463       9.2174     -0.00000
    464       9.2252     -0.00000
    465       9.2358     -0.00000
    466       9.2518     -0.00000
    467       9.2600     -0.00000
    468       9.2702     -0.00000
    469       9.2722     -0.00000
    470       9.3037     -0.00000
    471       9.3090     -0.00000
    472       9.3191     -0.00000
    473       9.3449     -0.00000
    474       9.6385     -0.00000
    475       9.6614     -0.00000
    476       9.6637     -0.00000
    477       9.6775     -0.00000
    478       9.6933     -0.00000
    479       9.7134     -0.00000
    480       9.7362     -0.00000
    481       9.7467     -0.00000
    482       9.7681     -0.00000
    483       9.7986     -0.00000
    484       9.8064     -0.00000
    485       9.8262     -0.00000
    486      10.0851     -0.00000
    487      10.0995     -0.00000
    488      10.1152     -0.00000
    489      10.1256     -0.00000
    490      10.1497     -0.00000
    491      10.1540     -0.00000
    492      10.1631     -0.00000
    493      10.1710     -0.00000
    494      10.1821     -0.00000
    495      10.1937     -0.00000
    496      10.2049     -0.00000
    497      10.2170     -0.00000
    498      10.2229     -0.00000
    499      10.2330     -0.00000
    500      10.2429     -0.00000
    501      10.2559     -0.00000
    502      10.2635     -0.00000
    503      10.2817     -0.00000
    504      10.3011     -0.00000
    505      10.3101     -0.00000
    506      10.3202     -0.00000
    507      10.3373     -0.00000
    508      10.3451     -0.00000
    509      10.3619     -0.00000
    510      10.4515     -0.00000
    511      10.4689     -0.00000
    512      10.4823     -0.00000
    513      10.4845     -0.00000
    514      10.5049     -0.00000
    515      10.5316     -0.00000
    516      10.5586     -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
  8.449  14.400   0.000  -0.000  -0.000   0.000  -0.001  -0.001
 14.400  24.542   0.000  -0.001  -0.000   0.000  -0.002  -0.001
  0.000   0.000   1.990   0.000  -0.000   5.737   0.000  -0.000
 -0.000  -0.001   0.000   1.990   0.000   0.000   5.737   0.000
 -0.000  -0.000  -0.000   0.000   1.990  -0.000   0.000   5.737
  0.000   0.000   5.737   0.000  -0.000  16.453   0.000  -0.000
 -0.001  -0.002   0.000   5.737   0.000   0.000  16.453   0.000
 -0.001  -0.001  -0.000   0.000   5.737  -0.000   0.000  16.452
 total augmentation occupancy for first ion, spin component:           1
  4.362  -1.224  -0.005   0.152   0.045   0.000  -0.020  -0.007
 -1.224   0.395   0.002  -0.061  -0.018  -0.000   0.008   0.003
 -0.005   0.002   1.336   0.002   0.043  -0.119   0.000  -0.004
  0.152  -0.061   0.002   1.323  -0.016   0.000  -0.118   0.002
  0.045  -0.018   0.043  -0.016   1.390  -0.004   0.002  -0.124
  0.000  -0.000  -0.119   0.000  -0.004   0.011  -0.000   0.000
 -0.020   0.008   0.000  -0.118   0.002  -0.000   0.011  -0.000
 -0.007   0.003  -0.004   0.002  -0.124   0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.5158: real time    0.5165
    FORLOC:  cpu time    0.2300: real time    0.2302
    FORNL :  cpu time    1.9303: real time    1.9361
    FORCOR:  cpu time    0.4328: real time    0.4332
    FORHAR:  cpu time    0.2721: real time    0.2725
    MIXING:  cpu time    0.0529: real time    0.0529
    OFIELD:  cpu time    0.0001: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.30
  volume of cell :     4251.57
      direct lattice vectors                 reciprocal lattice vectors
    16.200054800  0.000000000  0.000000000     0.061728186  0.000000000  0.000000000
     0.000000000 16.200054800  0.000000000     0.000000000  0.061728186  0.000000000
     0.000000000  0.000000000 16.200054800     0.000000000  0.000000000  0.061728186

  length of vectors
    16.200054800 16.200054800 16.200054800     0.061728186  0.061728186  0.061728186


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.545E+01 0.745E+00 0.173E+01   -.522E+01 -.826E+00 -.861E+00   -.330E+00 0.873E-01 -.148E+01   -.708E-03 -.641E-03 0.198E-02
   0.425E+01 -.139E+01 -.425E+01   -.384E+01 0.161E+01 0.387E+01   -.697E+00 -.189E+00 0.638E+00   -.763E-03 -.125E-02 0.817E-03
   -.289E+01 -.778E-01 -.696E+01   0.221E+01 -.209E+00 0.654E+01   0.117E+01 0.487E+00 0.701E+00   -.941E-03 -.745E-03 0.110E-02
   0.351E+01 -.650E+01 -.276E+01   -.277E+01 0.575E+01 0.262E+01   -.115E+01 0.145E+01 0.290E+00   -.809E-03 -.107E-02 0.153E-02
   0.262E+01 0.697E+00 -.496E+01   -.262E+01 -.696E+00 0.461E+01   -.482E-01 -.843E-02 0.487E+00   -.151E-03 -.933E-03 -.676E-03
   -.898E+00 0.153E+01 -.202E+01   0.567E+00 -.129E+01 0.205E+01   0.442E+00 -.308E+00 0.100E+00   -.524E-03 -.634E-03 -.113E-02
   0.357E+01 -.155E+00 -.836E+00   -.314E+01 0.266E+00 0.762E+00   -.562E+00 -.188E+00 0.186E+00   0.364E-04 -.398E-03 -.129E-02
   -.270E+01 -.232E+01 -.474E+01   0.207E+01 0.171E+01 0.429E+01   0.110E+01 0.981E+00 0.626E+00   0.263E-04 -.712E-03 0.773E-04
   0.236E+01 -.401E+00 0.568E+00   -.220E+01 0.636E+00 -.599E+00   -.341E+00 -.373E+00 0.192E-01   -.211E-03 -.227E-03 -.114E-02
   -.314E+00 -.450E+00 0.669E+00   0.737E-02 -.316E-01 -.122E+01   0.415E+00 0.803E+00 0.793E+00   -.472E-03 -.794E-03 -.766E-03
   0.338E+01 0.754E+00 0.517E+01   -.304E+01 -.415E+00 -.456E+01   -.526E+00 -.506E+00 -.914E+00   -.433E-03 -.429E-03 -.707E-03
   0.539E+01 0.198E+01 0.142E+01   -.440E+01 -.129E+01 -.119E+01   -.145E+01 -.103E+01 -.363E+00   -.696E-05 -.768E-03 -.144E-02
   0.150E+01 -.514E+01 0.973E+01   -.125E+01 0.411E+01 -.838E+01   -.288E+00 0.182E+01 -.228E+01   0.388E-04 0.448E-03 -.237E-03
   0.262E+01 -.329E+01 0.229E+01   -.255E+01 0.297E+01 -.189E+01   0.769E-02 0.522E+00 -.691E+00   -.339E-03 -.889E-03 0.118E-02
   0.417E+00 0.246E+01 0.441E+01   -.490E+00 -.210E+01 -.380E+01   0.150E+00 -.600E+00 -.114E+01   -.517E-03 -.365E-03 0.960E-03
   0.181E+01 -.149E+01 0.416E+01   -.168E+01 0.140E+01 -.419E+01   -.133E+00 0.919E-01 0.170E-01   -.754E-03 -.121E-02 -.899E-04
   0.193E+01 -.344E+01 -.218E+01   -.156E+01 0.310E+01 0.162E+01   -.594E+00 0.491E+00 0.923E+00   -.794E-03 -.123E-02 0.140E-02
   -.548E+01 -.247E+01 -.494E+00   0.420E+01 0.198E+01 0.542E+00   0.219E+01 0.885E+00 -.108E+00   -.698E-03 -.870E-04 0.132E-02
   -.927E+00 -.229E+01 0.644E+00   0.939E+00 0.213E+01 0.872E-01   0.105E+00 0.193E+00 -.112E+01   -.295E-03 -.928E-03 0.163E-02
   -.252E+01 0.205E+01 0.763E+00   0.210E+01 -.158E+01 -.405E+00   0.768E+00 -.971E+00 -.560E+00   -.233E-03 -.304E-03 0.137E-02
   0.481E+00 0.367E-01 0.574E+00   -.432E+00 -.163E+00 0.184E+00   0.351E-01 0.203E+00 -.121E+01   -.348E-03 -.732E-03 0.106E-03
   -.942E+00 -.110E+01 -.304E+01   0.928E+00 0.972E+00 0.283E+01   -.103E+00 0.337E+00 0.431E+00   -.508E-03 -.461E-03 -.151E-02
   -.273E+00 0.298E+01 -.308E+01   0.517E-01 -.220E+01 0.268E+01   0.433E+00 -.133E+01 0.774E+00   0.172E-03 -.820E-03 -.140E-02
   0.618E+00 -.242E+01 -.311E+01   -.383E+00 0.231E+01 0.257E+01   -.429E+00 0.124E+00 0.887E+00   -.372E-03 -.632E-03 0.115E-03
   0.275E+01 -.384E+00 0.391E+01   -.192E+01 -.185E-01 -.319E+01   -.132E+01 0.589E+00 -.111E+01   -.395E-03 -.965E-03 -.124E-02
   -.422E+01 0.387E+00 -.670E+00   0.313E+01 -.310E+00 0.992E+00   0.197E+01 -.108E+00 -.508E+00   -.347E-03 -.101E-02 -.107E-02
   -.300E+01 0.991E+00 0.229E+01   0.221E+01 -.402E+00 -.188E+01   0.125E+01 -.989E+00 -.542E+00   -.442E-03 -.876E-03 -.112E-02
   -.214E+01 0.140E+01 0.362E+01   0.182E+01 -.906E+00 -.265E+01   0.304E+00 -.833E+00 -.164E+01   -.105E-03 -.807E-03 -.144E-02
   0.114E+01 -.386E+01 0.343E+01   -.106E+01 0.341E+01 -.283E+01   -.175E-01 0.766E+00 -.859E+00   -.588E-03 -.121E-02 -.261E-03
   0.348E+01 0.780E+00 0.262E+01   -.329E+01 -.156E+00 -.253E+01   -.359E+00 -.946E+00 -.191E+00   -.678E-03 -.283E-03 0.125E-02
   0.107E+01 -.538E+01 0.113E+01   -.899E+00 0.521E+01 -.103E+01   -.193E+00 0.356E+00 -.107E+00   -.357E-03 -.933E-03 0.106E-02
   -.292E+00 -.233E+01 0.187E+01   0.475E+00 0.240E+01 -.167E+01   -.242E+00 -.995E-01 -.124E+00   -.133E-03 -.559E-03 0.109E-04
   0.583E+01 -.639E+00 -.199E+01   -.475E+01 0.742E+00 0.153E+01   -.175E+01 0.448E-01 0.891E+00   -.128E-02 0.350E-03 0.149E-02
   0.348E+01 0.229E+01 -.120E+01   -.306E+01 -.218E+01 0.110E+01   -.774E+00 -.186E+00 0.239E+00   -.744E-03 0.133E-02 0.890E-03
   -.329E+00 -.426E+01 -.258E+01   0.549E+00 0.329E+01 0.258E+01   -.406E+00 0.170E+01 -.237E-01   -.515E-03 -.844E-04 0.145E-02
   -.330E+01 0.759E+00 0.323E+01   0.268E+01 -.672E+00 -.253E+01   0.110E+01 -.180E-01 -.123E+01   -.977E-03 0.875E-03 0.167E-02
   -.278E+01 -.112E+01 -.108E+01   0.224E+01 0.970E+00 0.111E+01   0.806E+00 0.338E+00 0.290E-01   -.373E-03 -.801E-04 -.129E-04
   0.731E+00 0.466E+00 0.185E+01   -.766E+00 -.965E+00 -.152E+01   -.151E+00 0.663E+00 -.474E+00   -.207E-03 0.652E-03 -.124E-02
   0.537E+00 0.436E+01 -.168E+01   -.335E+00 -.376E+01 0.145E+01   -.550E+00 -.959E+00 0.387E+00   -.582E-03 0.497E-03 -.141E-02
   -.135E+01 0.340E+01 0.147E+00   0.940E+00 -.326E+01 -.262E+00   0.510E+00 -.201E+00 0.132E+00   -.671E-03 0.777E-03 0.826E-04
   -.264E+01 0.310E+01 0.423E+01   0.231E+01 -.290E+01 -.375E+01   0.653E+00 -.436E+00 -.105E+01   -.690E-03 0.388E-03 -.154E-02
   -.281E+01 -.254E+01 -.147E+01   0.240E+01 0.164E+01 0.139E+01   0.824E+00 0.160E+01 0.122E+00   -.956E-03 0.655E-03 -.629E-03
   -.662E+01 -.220E+01 -.474E+01   0.620E+01 0.149E+01 0.360E+01   0.650E+00 0.119E+01 0.184E+01   -.314E-03 -.772E-04 -.109E-02
   -.524E+01 0.703E+01 -.700E+00   0.491E+01 -.604E+01 0.921E+00   0.494E+00 -.172E+01 -.399E+00   -.234E-03 0.896E-03 -.159E-02
   0.193E+01 0.220E+01 -.327E+00   -.155E+01 -.188E+01 0.634E+00   -.643E+00 -.448E+00 -.368E+00   -.896E-03 0.711E-03 0.141E-03
   -.779E-01 0.546E+00 0.158E+01   -.507E+00 -.487E+00 -.128E+01   0.865E+00 0.767E-01 -.587E+00   -.113E-02 0.809E-03 0.114E-02
   -.277E+01 -.136E+01 0.451E+01   0.256E+01 0.125E+01 -.386E+01   0.489E+00 0.235E+00 -.104E+01   -.381E-03 -.246E-04 0.102E-02
   -.279E+01 0.428E+01 0.256E+01   0.271E+01 -.385E+01 -.232E+01   0.163E+00 -.501E+00 -.364E+00   -.718E-03 0.999E-03 0.119E-03
   0.132E+01 0.394E+01 0.292E+01   -.132E+01 -.305E+01 -.245E+01   -.103E-01 -.144E+01 -.857E+00   -.107E-02 0.123E-02 0.190E-02
   0.309E+01 0.301E+00 -.210E+01   -.298E+01 -.295E+00 0.253E+01   -.202E+00 -.177E-01 -.599E+00   -.732E-03 0.408E-03 0.107E-02
   0.103E+01 -.145E+01 -.266E+01   -.625E+00 0.102E+01 0.220E+01   -.668E+00 0.713E+00 0.735E+00   -.138E-02 0.138E-02 0.125E-02
   0.289E+01 0.514E+01 -.156E+01   -.242E+01 -.459E+01 0.931E+00   -.736E+00 -.940E+00 0.966E+00   -.989E-03 0.598E-03 0.179E-02
   0.206E+01 0.741E+00 -.227E+01   -.192E+01 -.255E+00 0.190E+01   -.301E+00 -.860E+00 0.662E+00   -.544E-03 0.167E-02 -.864E-03
   0.266E+01 -.592E+01 0.477E+01   -.259E+01 0.501E+01 -.373E+01   -.129E+00 0.139E+01 -.166E+01   -.868E-04 0.289E-03 -.174E-02
   -.570E+00 -.420E+01 0.920E+00   0.560E+00 0.298E+01 -.822E+00   -.144E+00 0.203E+01 -.275E+00   -.266E-03 0.114E-02 -.154E-02
   0.147E+00 -.174E+01 -.144E+00   -.538E-01 0.161E+01 0.727E+00   0.107E-01 0.271E+00 -.796E+00   -.101E-02 0.506E-03 -.577E-03
   0.178E+01 0.510E+00 0.175E+01   -.167E+01 -.254E+00 -.158E+01   -.282E+00 -.587E+00 -.307E+00   -.468E-03 0.108E-02 -.142E-02
   0.563E+00 -.662E+01 0.286E+00   -.347E+00 0.565E+01 -.835E+00   -.274E+00 0.144E+01 0.835E+00   -.812E-04 0.603E-03 -.942E-03
   -.486E+01 -.160E+01 -.237E+01   0.440E+01 0.115E+01 0.178E+01   0.628E+00 0.781E+00 0.104E+01   -.486E-03 0.117E-02 -.820E-03
   -.111E+01 -.153E+01 -.179E+01   0.911E+00 0.154E+01 0.123E+01   0.273E+00 -.621E-01 0.836E+00   -.145E-03 0.622E-03 -.135E-02
   -.854E+00 0.191E+01 -.110E+01   0.688E+00 -.197E+01 0.857E+00   0.296E+00 0.401E-02 0.401E+00   -.352E-03 0.738E-03 0.286E-03
   -.231E+01 0.410E+01 -.512E+01   0.150E+01 -.372E+01 0.390E+01   0.139E+01 -.844E+00 0.208E+01   -.333E-03 0.499E-04 0.187E-02
   0.174E+01 0.150E+01 -.787E+00   -.144E+01 -.174E+01 0.549E+00   -.599E+00 0.346E+00 0.477E+00   -.792E-03 0.137E-02 0.915E-03
   -.237E+01 0.227E+01 0.268E+01   0.209E+01 -.229E+01 -.270E+01   0.474E+00 -.138E+00 0.617E-01   -.289E-03 0.671E-03 0.258E-05
   -.302E+01 0.178E+01 -.123E+01   0.286E+01 -.131E+01 0.160E+01   0.360E+00 -.718E+00 -.556E+00   0.146E-03 -.452E-03 0.168E-02
   -.104E+01 -.301E+01 -.612E+01   0.792E+00 0.266E+01 0.561E+01   0.405E+00 0.640E+00 0.872E+00   0.335E-03 -.919E-03 0.169E-02
   0.129E+01 0.285E+01 0.414E+00   -.888E+00 -.239E+01 0.306E+00   -.677E+00 -.683E+00 -.122E+01   0.462E-03 -.106E-03 0.119E-02
   -.750E+00 0.862E+00 -.668E+01   0.972E+00 -.698E+00 0.550E+01   -.282E+00 -.224E+00 0.194E+01   0.989E-03 -.708E-03 0.141E-02
   0.348E+01 0.531E+00 0.954E+00   -.284E+01 -.677E+00 -.572E+00   -.110E+01 0.151E+00 -.683E+00   0.390E-03 0.157E-03 0.214E-04
   0.266E+01 0.134E+00 -.539E+00   -.266E+01 -.213E+00 0.259E+00   -.825E-01 0.336E-01 0.438E+00   0.710E-03 -.275E-03 -.140E-02
   -.899E+00 -.609E+00 -.184E+01   0.701E+00 0.189E-01 0.128E+01   0.253E+00 0.904E+00 0.945E+00   0.580E-03 0.301E-03 -.132E-02
   0.273E+01 0.170E+01 -.371E+01   -.221E+01 -.971E+00 0.327E+01   -.976E+00 -.123E+01 0.787E+00   0.275E-03 -.416E-03 0.498E-03
   0.184E+01 0.108E+01 0.205E+01   -.166E+01 -.109E+01 -.178E+01   -.296E+00 -.868E-01 -.462E+00   0.195E-03 -.207E-03 -.158E-02
   0.118E+01 -.294E+01 -.117E+01   -.124E+01 0.238E+01 0.560E+00   0.133E+00 0.947E+00 0.106E+01   0.329E-03 -.846E-03 -.139E-02
   0.310E+01 0.448E+01 -.173E+01   -.226E+01 -.361E+01 0.116E+01   -.125E+01 -.134E+01 0.846E+00   0.667E-03 0.228E-03 -.121E-02
   0.548E+01 0.913E+00 0.134E+00   -.446E+01 -.478E+00 -.358E+00   -.170E+01 -.733E+00 0.469E+00   0.988E-03 -.550E-03 -.184E-02
   -.188E+01 0.978E-01 0.275E+01   0.168E+01 -.344E+00 -.273E+01   0.298E+00 0.446E+00 0.184E+00   -.356E-03 -.571E-03 -.238E-03
   0.747E+00 -.211E+00 0.224E+01   -.532E+00 0.393E+00 -.226E+01   -.294E+00 -.269E+00 0.118E-01   -.616E-04 -.820E-03 0.114E-02
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 -----------------------------------------------------------------------------------------------
   -.354E+00 0.449E-01 -.325E+00   -.675E-13 -.422E-12 0.577E-14   0.352E+00 -.546E-01 0.319E+00   -.998E-03 -.793E-03 0.167E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     16.15820     16.05249      0.15658        -0.106112      0.005982     -0.606276
     16.17541      2.00365      1.86401        -0.290641      0.028959      0.259493
      1.89918     16.03637      2.03535         0.498470      0.199374      0.284348
      2.05430      1.80013     16.18690        -0.407854      0.695807      0.149177
     16.13172     16.14034      3.99392        -0.049781     -0.007694      0.141283
     16.17513      2.08211      5.96573         0.110346     -0.076028      0.125171
      2.07598      0.10764      6.07350        -0.131655     -0.077832      0.110948
      1.86491      1.87699      3.91891         0.474301      0.368631      0.172737
      0.02090      0.09757      8.03704        -0.179454     -0.137563     -0.012458
     16.06809      1.85237     10.05164         0.107667      0.320573      0.240760
      1.98878      0.06039     10.20837        -0.184945     -0.167466     -0.302811
      2.14926      2.18905      8.04808        -0.455647     -0.337275     -0.137662
     16.13554     15.99329     12.33550        -0.039894      0.791614     -0.926061
     16.14408      1.82329     14.28616         0.074069      0.195827     -0.290670
      1.93032     16.13166     14.30976         0.076661     -0.234029     -0.528385
      1.88757      1.89453     12.16284        -0.007910      0.006712     -0.011981
      0.03326      3.92770     15.99884        -0.228723      0.145784      0.366894
     16.02683      5.91368      1.88547         0.914303      0.397284     -0.058887
      1.96302      3.94862      2.03618         0.116360      0.033074     -0.385991
      1.96302      5.98615     16.15869         0.349834     -0.498338     -0.199824
     16.19265      4.02105      3.99681         0.083566      0.076354     -0.457029
      0.09900      6.15362      5.92325        -0.117522      0.211937      0.216055
      2.00116      4.25216      5.92474         0.211957     -0.545142      0.370238
      2.08409      6.07695      3.86924        -0.194621      0.014957      0.345346
      0.13136      3.98525      8.07675        -0.489008      0.185680     -0.398076
     16.04789      5.96669     10.05538         0.876426     -0.031716     -0.186819
      1.82095      4.07437     10.18495         0.459663     -0.400177     -0.130718
      2.02065      6.11953      8.18399        -0.018979     -0.338860     -0.677743
     16.13675      3.83932     12.19908         0.065129      0.307664     -0.263500
      0.03149      6.02567     14.05959        -0.164951     -0.321616     -0.092545
      1.99395      3.90591     14.11838        -0.020094      0.185067     -0.007823
      2.05794      6.04239     12.07282        -0.059618     -0.025758      0.073419
      0.15616      7.97636     16.05709        -0.666333      0.148390      0.427543
      0.14402     10.04463      1.99361        -0.353665     -0.080294      0.139488
      2.11718      7.88156      1.96058        -0.187043      0.730619     -0.019400
      1.98806     10.05494      0.12500         0.489076      0.070109     -0.523733
      0.02327      8.06521      3.93546         0.266700      0.184341      0.057218
      0.07731     10.11098      6.08222        -0.185990      0.165134     -0.142522
      2.14227      8.33379      6.08207        -0.348752     -0.354249      0.162093
      2.04827     10.11100      4.01797         0.094274     -0.061846      0.017301
      0.05032      8.16513      8.04706         0.322910     -0.233544     -0.567866
      0.05264      9.99292     10.11037         0.410852      0.696551      0.045212
      2.05377      8.01305      9.93568         0.234207      0.479679      0.684653
      2.07215     10.35276      8.21419         0.166580     -0.728105     -0.179473
      0.13802      8.03807     12.12445        -0.260590     -0.125755     -0.060016
     16.18720     10.04037     14.17895         0.279629      0.135758     -0.283426
      2.04405      8.00169     14.19688         0.284315      0.127378     -0.391961
      2.00738     10.12198     12.18931         0.088981     -0.069929     -0.119406
      0.11543     12.24014      0.09081        -0.007495     -0.554321     -0.388734
      0.05186     14.07443      2.15504        -0.091690     -0.011041     -0.163314
      2.13575     12.07140      2.02614        -0.262926      0.276482      0.280951
      2.06897     14.19224     16.17060        -0.265400     -0.390528      0.336654
      0.14409     12.19888      4.07446        -0.163734     -0.372125      0.287682
      0.00288     14.09621      6.28647        -0.061777      0.475686     -0.619737
      2.04953     12.05903      6.16272        -0.153876      0.804533     -0.178925
      2.06884     14.15632      4.26634         0.102774      0.144382     -0.212936
      0.06171     12.24891      8.20687        -0.174275     -0.329822     -0.138393
      0.02075     14.14615     10.10196        -0.057945      0.463330      0.285457
      1.98817     12.18452     10.13939         0.165572      0.340927      0.446188
      2.05176     14.33243      8.09240         0.076117     -0.050266      0.274596
     16.17416     12.07187     12.14042         0.128980     -0.051354      0.162729
     16.00888     14.10551     14.05452         0.577854     -0.461419      0.869471
      2.02114     12.07040     14.20598        -0.299908      0.106401      0.238892
      1.93046     14.16170     12.20051         0.196902     -0.156822      0.040593
      4.02427      0.01006      0.11435         0.193608     -0.247013     -0.189174
      3.95441      1.94140      1.98470         0.156589      0.286002      0.367889
      6.04197      0.05297      2.21995        -0.277102     -0.218321     -0.494461
      6.03070      1.96438     16.00843        -0.059341     -0.060134      0.759540
      4.13210     16.19003      4.16878        -0.463647      0.005061     -0.301231
      4.05326      2.11942      5.95757        -0.083707     -0.045959      0.157103
      6.05945      0.08575      6.05651         0.055288      0.314344      0.377668
      6.04019      2.26368      3.98419        -0.451315     -0.500707      0.351593
      4.11766      0.14803      8.12152        -0.121677     -0.097900     -0.201848
      3.98133      1.99345     10.03783         0.067705      0.384061      0.450538
      6.19359      0.32710     10.10458        -0.414168     -0.472253      0.276444
      6.22496      2.21463      8.02296        -0.675948     -0.299117      0.243146
      3.96099     16.18309     12.27688         0.105926      0.198856      0.204703
      3.96973      1.91991     14.16797        -0.079153     -0.087772     -0.004534
      6.12941     16.06705     14.25062        -0.593475      0.710991     -0.174688
      5.92428      2.06918     12.30057         0.247568     -0.415890     -0.426350
      3.98640      3.87498     16.06564        -0.280974      0.432867      0.329215
      4.02742      5.99379      1.88374        -0.030538      0.096897      0.036360
      5.90632      4.14482      1.85588         0.084492     -0.434631      0.185258
      6.02191      6.12458     16.09244        -0.021094     -0.116820      0.086032
      4.02617      4.08062      4.08896        -0.139310      0.171292     -0.456944
      3.92731      6.31106      6.11063         0.317838     -0.613961      0.032540
      5.99062      4.27604      6.08496         0.393197     -0.141080     -0.207669
      6.00735      6.18174      4.09258         0.238033     -0.158561      0.007613
      4.10908      4.00534      7.97037        -0.227048      0.516670      0.279189
      4.10912      5.95207     10.05907        -0.282128      0.407138      0.084750
      5.99605      3.98956     10.13026         0.239936     -0.146355     -0.116720
      6.09438      6.08932      8.13556         0.299633      0.215013     -0.105878
      3.87880      3.87932     12.09766         0.175132      0.315417     -0.004297
      4.07916      6.02729     14.07292        -0.322527     -0.153513      0.243743
      6.00204      3.99614     14.18713        -0.118207      0.163570     -0.340484
      5.98468      5.92696     12.08815         0.269785      0.274886      0.061365
      4.04493      8.12026     16.10473        -0.040254     -0.159163      0.275285
      4.14320     10.11832      2.19107        -0.079118     -0.194175     -0.417979
      6.04982      8.04595      2.00578        -0.258706      0.302474      0.231069
      6.02067     10.09231      0.05543        -0.094065      0.178009     -0.191361
      4.17508      8.11528      4.18409        -0.257147      0.561817     -0.533775
      4.01405     10.35918      6.15125         0.625715     -0.516771      0.060695
      6.22949      8.23996      6.05305        -0.177283     -0.073469      0.240590
      6.18041     10.26040      4.00117        -0.099729     -0.037341      0.325466
      4.18942      8.17099      8.10341        -0.090796      0.318359      0.149001
      4.00892     10.27035     10.25161         0.358207     -0.271904     -0.121722
      6.21166      8.22626     10.03586        -0.229143      0.026015      0.395232
      6.06425     10.32793      8.13785         0.181768     -0.085222      0.255436
      4.10027      8.06719     12.13501        -0.043404      0.093688     -0.256612
      3.97286     10.12552     14.14686         0.199548     -0.039414      0.272877
      6.07976      8.10870     14.18185         0.103552     -0.135350     -0.051435
      6.14796     10.14142     12.34859        -0.008940     -0.103398     -0.536027
      4.02287     12.13317      0.14550         0.156003     -0.224888     -0.488897
      4.05083     14.20064      2.07704        -0.071601      0.024327      0.268592
      6.17115     12.33326      1.93058        -1.068554     -1.016310      0.691921
      5.94328     14.25188     16.18898         0.204039     -0.318369      0.408869
      4.06065     12.16600      4.03660         0.174143      0.202477      0.228800
      4.09830     14.17659      6.21733        -0.171689      0.286201     -0.242202
      6.03652     12.21256      6.18256         0.507651     -0.020560      0.077344
      6.16856     14.14005      4.32468        -0.124684      0.120586     -0.617886
      4.05772     12.42095      8.27553         0.179252     -0.352074      0.231959
      4.11553     14.51618     10.29311        -0.068291     -0.691169     -0.452725
      6.09528     12.29415     10.42140        -0.188812     -0.255062     -0.611402
      6.05185     14.34701      8.22516         0.292536     -0.028637      0.215810
      3.94393     12.24114     12.23059         0.166362     -0.022893     -0.075211
      3.96938     14.15973     14.30004         0.185144     -0.126394     -0.356947
      6.00701     12.08482     14.16157         0.063865      0.338083      0.531077
      6.07172     14.24728     12.23169        -0.312679      0.146815      0.268676
      8.09416     16.12647      0.19411        -0.952716      0.073948     -0.606466
      7.81545      2.10927      2.02585         0.521169     -0.089590     -0.455983
      9.86223     16.01789      1.96785         1.061817      0.306339      0.635594
      9.90187      2.02114      0.04556         0.088525     -0.213168      0.059055
      8.02834      0.14157      4.02349         0.140069     -0.093790      0.455827
      7.99742      2.16398      6.11468         0.311739      0.033297     -0.674560
      9.95540      0.17522      6.22482         0.482859     -0.043862     -0.397397
     10.02240      2.14201      3.94986        -0.226353     -0.453155      0.326214
      8.15200      0.16767      8.19934        -0.427758     -0.225132     -0.128903
      8.17906      2.11831     10.12773        -0.352368      0.100197      0.032657
     10.02296     16.15665     10.05501         0.535190      0.053224      0.480138
     10.04777      2.20629      8.19452         0.643566     -0.427024     -0.456732
      8.06049     16.17209     12.19313        -0.137458      0.447904      0.090764
      8.01962      1.98700     14.19535        -0.094543      0.011981     -0.226235
      9.88208     16.17818     14.32245         0.366473     -0.146675     -0.157525
     10.00444      2.03602     12.08901         0.152380     -0.229934      0.218377
      7.92101      4.08676     16.12881         0.208073     -0.152476      0.437888
      7.90586      6.08651      2.11574         0.627438      0.061597     -0.390165
      9.94991      3.97388      2.01663         0.153693      0.527101     -0.355884
     10.08601      5.99137     16.16053        -0.100335      0.050655      0.439116
      7.95078      4.07973      3.93952         0.297928      0.377142      0.536224
      8.28733      6.05517      6.20486        -0.454580      0.503720     -0.444405
     10.14746      4.06376      6.01602        -0.242233      0.041261     -0.270448
     10.07843      6.11996      4.00570         0.118877     -0.150025      0.069186
      8.18952      4.06110      8.05209        -0.312772      0.759370      0.294571
      8.12112      6.09967     10.16743         0.028267      0.042103     -0.134007
     10.14699      4.15274     10.07509        -0.028508      0.262572      0.082800
     10.35454      6.27561      8.04645        -0.645171     -0.171962      0.057759
      8.01289      3.94453     12.06451         0.077652      0.426764      0.361590
      8.06707      5.90020     14.11575        -0.145167      0.533588     -0.093771
     10.00135      3.92729     14.28898         0.072563      0.007569     -0.468651
     10.21969      6.00852     12.32052        -0.496148     -0.113883     -0.756812
      7.99248      8.10196      0.07677         0.540009     -0.285953     -0.132439
      8.01067     10.19924      1.96773         0.334857     -0.341790      0.295203
     10.18863      8.14838      2.07946        -0.214088     -0.432738     -0.467719
     10.17927     10.10177      0.08385         0.020732     -0.202364     -0.044981
      8.17094      8.22204      4.10227        -0.046685     -0.444440     -0.263073
      8.21832     10.12498      6.04684         0.109810      0.635895      0.266472
     10.28828      8.20579      6.10097         0.136311     -0.273350     -0.131436
     10.30723      9.95866      4.01936         0.059665      0.619743      0.336616
      8.16736      8.25529      8.11204         0.060982     -0.161398      0.055215
      8.16124     10.43751     10.20930        -0.206949     -0.387529     -0.095336
     10.02328      8.18803     10.22279         0.386164     -0.095834     -0.272161
     10.21225     10.18006      8.06293         0.151390      0.075983      0.102404
      8.11074      8.12974     12.16813        -0.015684     -0.088672      0.202942
      8.20736     10.01327     14.32375        -0.090937      0.182072     -0.234229
     10.20195      7.89923     14.23875        -0.160943      0.585594     -0.050116
     10.13990     10.24564     12.12544        -0.121350     -0.406097      0.339603
      8.01573     12.09321      0.05003         0.296881      0.100725     -0.445819
      7.88800     14.09850      2.12276         0.924593      0.716309      0.072446
     10.17286     12.01299      2.19548         0.142324      0.300344     -0.296938
     10.08518     13.90726      0.09112         0.094732      0.381279      0.119063
      8.23557     12.13258      4.11807        -0.166129      0.029109      0.305945
      8.06542     14.41647      6.32311         0.286723     -0.467946     -0.260480
     10.40974     12.32401      6.12980        -0.603269     -0.622925     -0.115790
      9.99931     14.24754      4.16094         0.147614      0.083469     -0.007846
      8.18913     12.29671      8.12064        -0.052021      0.018317      0.040113
      8.00266     14.26254     10.28682         0.396594     -0.141191     -0.404425
     10.32593     12.10574     10.07351        -0.289691      0.238419      0.351658
     10.41946     14.04354      8.16826        -0.935730      0.657423     -0.010425
      8.16192     12.32620     12.36432         0.171783     -0.385929     -0.117029
      7.96440     14.21132     14.31776         0.500033     -0.535999      0.121417
     10.22627     12.04069     14.31309        -0.285346      0.118999     -0.326180
     10.15900     14.33064     12.32283        -0.160139     -0.593596     -0.310829
     12.03582     16.07465     16.10505         0.015393      0.072778      0.295786
     11.97043      1.92881      1.84609         0.102110     -0.204438      0.374950
     14.08210     16.13887      1.91215        -0.164409      0.037639      0.210366
     14.12410      2.00771     16.17167        -0.211546     -0.169763     -0.148446
     11.95247      0.06353      4.11322         0.113058     -0.279513     -0.398880
     12.13271      2.07591      5.89124        -0.021503      0.004901      0.532338
     14.18851      0.09067      5.93991        -0.048113     -0.186739      0.320801
     14.07817      1.99122      3.82425         0.163436      0.039276     -0.005517
     12.08159      0.10150      8.07548         0.152477      0.242320      0.013222
     12.07192      2.07423     10.13705        -0.057091     -0.234555     -0.323025
     13.95453      0.01913     10.21748         0.649880      0.010577     -0.371034
     14.15941      2.09081      7.93372        -0.193362     -0.214381     -0.105910
     12.13169     16.15611     12.16641        -0.352091      0.224892      0.110730
     11.85234      1.91501     14.13022         0.592162      0.089134      0.128488
     14.11938      0.04628     14.16088        -0.382451     -0.280217      0.327470
     14.16264      1.98692     12.17202        -0.263513     -0.124512     -0.162963
     12.11828      3.89348      0.00556        -0.246370      0.200539     -0.164409
     12.16237      6.08650      2.01358        -0.382996     -0.253750     -0.214545
     14.16279      4.12711      1.91592        -0.389886     -0.806921      0.231962
     14.07619      5.96021     16.13277         0.232468      0.006752     -0.366066
     12.06670      3.93944      3.93312         0.151924      0.575205     -0.315533
     12.32897      6.05454      5.93044        -0.377411      0.192427     -0.076665
     14.25447      4.08380      5.77690        -0.268380      0.008094      0.470845
     14.22972      6.25378      3.92347         0.249674     -0.765489      0.081632
     12.08044      4.16719      7.85637         0.464621     -0.488409      0.370393
     12.25739      6.03945      9.88838         0.023431      0.094731      0.514416
     14.12409      3.89448      9.89078        -0.014261      0.184457      0.251613
     14.31787      6.04281      7.92304        -0.126425      0.023537     -0.185884
     12.03930      3.95695     12.06282         0.273774      0.099000      0.159509
     12.11920      5.77687     14.17294         0.200633      0.452679     -0.012248
     14.15619      3.99354     14.07052        -0.118547     -0.217041      0.157387
     14.19907      5.87749     11.84090        -0.424349      0.265455      0.904684
     12.21007      8.05484     16.11105        -0.142985     -0.052298      0.044637
     12.29200     10.02846      1.97647         0.075430      0.221340     -0.052995
     14.27842      8.05808      1.79482         0.108936      0.265975      0.136495
     14.36369     10.15520     16.05062        -0.240612     -0.453176      0.631411
     12.32375      8.00983      3.95137        -0.476409      0.533618      0.119129
     12.37807     10.13742      6.05857        -0.581786      0.179057      0.141980
     14.16405      8.17690      6.05237         0.557632     -0.223717      0.121456
     14.25834     10.16181      4.06343         0.252547     -0.234330     -0.037876
     12.27023      8.15278      8.17471         0.248014      0.263561     -0.311477
     12.30518      9.99142     10.20267        -0.169011      0.343996     -0.413712
     14.45505      8.08358      9.97933        -1.008592     -0.131789      0.188457
     14.35396     10.31257      8.08005        -0.125338     -0.435361      0.154330
     12.16189      7.99350     12.03813         0.272595     -0.128674      0.296276
     12.26664     10.10068     14.13545        -0.184484     -0.620586     -0.146841
     14.19119      7.88080     14.12104        -0.046265      0.201502     -0.378334
     14.28083     10.00529     12.01164        -0.114361      0.008849      0.592374
     12.29286     12.00675     16.12885        -0.144465      0.220084      0.748378
     12.17067     14.17126      2.07603        -0.213099     -0.297625     -0.099380
     14.37534     11.99145      2.10957        -0.437213      0.264238     -0.388319
     14.32305     14.04716      0.02059        -0.648091      0.038178      0.184321
     12.23055     12.12265      4.08927        -0.006162      0.085551     -0.207183
     12.21268     14.33798      6.15623         0.196568     -0.077488     -0.347884
     14.24240     12.17970      6.03251         0.159313      0.181536      0.215969
     14.14526     14.15442      4.04362         0.080203      0.058767      0.102597
     12.32160     12.07780      8.16859         0.129050     -0.053839     -0.089635
     12.18748     14.16928     10.10249        -0.244588     -0.009685      0.625739
     14.21918     12.24547     10.25844        -0.030113     -0.517361     -0.385679
     14.12958     14.25173      8.24015         0.363216      0.108096     -0.474978
     12.12772     12.05390     12.16805         0.260836      0.318229      0.075305
     12.15184     14.12119     14.24568        -0.133303     -0.085917     -0.027190
     14.14446     12.08879     14.17010         0.354646     -0.001474     -0.342128
     14.05962     14.15254     12.19329         0.026623     -0.063440     -0.099242
 -----------------------------------------------------------------------------------
    total drift:                               -0.002600     -0.010494     -0.004454


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -945.34827877 eV

  energy  without entropy=     -945.07444787  energy(sigma->0) =     -945.25700180
 
 d Force =-0.1179233E+00[-0.173E+00,-0.624E-01]  d Energy =-0.1177947E+00-0.129E-03
 d Force =-0.9802363E+00[-0.137E+01,-0.590E+00]  d Ewald  =-0.9802409E+00 0.462E-05


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


    POTLOK:  cpu time    0.2221: real time    0.2223


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


scaling velocities: factor=    1.0060
           RANDOM_SEED =         164444466             1536                0
   IONSTEP:  cpu time    0.0001: real time    0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -945.348279  see above
  kinetic energy EKIN   =         9.888450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -935.459829 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   300.000
 mean temperature <T/S>/<1/S>  :   300.000

    WAVPRE:  cpu time    0.8382: real time    0.8476
    FEWALD:  cpu time    0.0355: real time    0.0355

 real space projection operators:
  total allocation   :      15886.00 KBytes
  max/ min on nodes  :       7990.44       7895.56

    ORTHCH:  cpu time    0.9105: real time    0.9117
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
    POTLOK:  cpu time    0.2224: real time    0.2227
    EDDIAG:  cpu time    1.3708: real time    1.3731
 writing wavefunctions
     LOOP+:  cpu time   35.1399: real time   35.8454
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   102226. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9732. kBytes
   fftplans  :       8940. kBytes
   grid      :      14016. kBytes
   one-center:        196. kBytes
   wavefun   :      39342. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3328.396
                            User time (sec):     3321.460
                          System time (sec):        6.935
                         Elapsed time (sec):     3336.883
  
                   Maximum memory used (kb):      247664.
                   Average memory used (kb):           0.
  
                          Minor page faults:      2053456
                          Major page faults:           56
                 Voluntary context switches:        11302
