 vasp.6.0.8 29Jun18 (build Jun 13 2019 12:54:44) complex                        
  
 executed on      IFC18_CrayMPICH date 2021.11.17  20:52:38
 running   64 mpi-ranks, with    4 threads/rank
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   64 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      ISYM>0 for a molecular dynamics simmulation is not recommended.        |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [  8.45, 16.90] = [ 20.00, 80.00] Ry 
 Optimized for a Real-space Cutoff    1.52 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     8.451    12.277    0.11E-03    0.10E-03    0.25E-07
   0      8     8.451    11.419    0.22E-03    0.19E-03    0.51E-07
   1      7     8.451     4.010    0.30E-04    0.83E-04    0.82E-07
   1      7     8.451     6.182    0.23E-03    0.70E-04    0.20E-06
   2      7     8.451    47.177    0.36E-03    0.28E-03    0.20E-06
   2      7     8.451    42.437    0.37E-03    0.26E-03    0.20E-06
  PAW_PBE Ti_sv 26Sep2005               :
 energy of atom  1       EATOM=-1588.0892
 kinetic energy error for atom=    0.0602 (will be added to EATOM!!)
 
 
 POSCAR: xyz.scell: Ti256
  positions in direct lattice
  velocities in cartesian coordinates
 
  Using predictor-coordinates on the file
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.112  0.949  0.061-  65 2.84 193 2.84  68 2.88  66 2.91
   2  0.888  0.029  0.949- 193 2.57  66 2.66   4 2.81   3 2.81 196 2.92
   3  0.006  0.080  0.065-  24 2.69  67 2.70  66 2.73   2 2.81   6 2.91
   4  0.988  0.907  0.930-  63 2.60 193 2.74  50 2.75   2 2.81 205 2.84
   5  0.132  0.960  0.313-  70 2.60  74 2.80  12 2.89
   6  0.873  0.032  0.184- 200 2.80 197 2.84   3 2.91 199 2.92
   7  0.005  0.089  0.314-  10 2.74  28 2.77 213 2.90
   8  0.022  0.889  0.196-  55 2.63 118 2.75  54 2.84  72 2.87
   9  0.119  0.954  0.558-  74 2.79  80 2.81  12 2.84  73 2.85
  10  0.899  0.040  0.431- 197 2.73   7 2.74  11 2.76  28 2.92
  11  0.005  0.087  0.551-  25 2.75  10 2.76  28 2.85
  12  0.009  0.911  0.433-  55 2.83   9 2.84  58 2.85 122 2.89   5 2.89
  13  0.129  0.966  0.814-  79 2.75  77 2.88  66 2.90 127 2.90
  14  0.884  0.040  0.678-  16 2.73 201 2.80
  15  0.997  0.086  0.809-  20 2.81  32 2.91
  16  0.976  0.919  0.687- 205 2.73  14 2.73 126 2.78 208 2.82  59 2.84  62 2.84 201 2.89
  17  0.124  0.208  0.047-  82 2.70  84 2.72  20 2.77  19 2.79  83 2.90
  18  0.883  0.298  0.944-  36 2.71  31 2.76  19 2.87  82 2.88 221 2.88
  19  0.015  0.327  0.068-  86 2.65  17 2.79  83 2.81  22 2.86  18 2.87
  20  0.003  0.164  0.931-  17 2.77 221 2.79  15 2.81  66 2.85  84 2.86  82 2.90 209 2.90  29 2.91

  21  0.119  0.223  0.308- 213 2.67  23 2.68  86 2.73  87 2.85
  22  0.880  0.300  0.190- 213 2.75  40 2.78 211 2.84  23 2.85  19 2.86 215 2.87 232 2.88  86 2.89

  23  0.011  0.337  0.309-  21 2.68 229 2.76  37 2.78  87 2.81  86 2.83  22 2.85  40 2.86 213 2.89

  24  0.993  0.159  0.178-   3 2.69 213 2.82 209 2.86
  25  0.116  0.204  0.566-  11 2.75  96 2.76 217 2.84  90 2.86  32 2.92
  26  0.882  0.287  0.434- 217 2.70  28 2.76 219 2.85 215 2.92
  27  0.021  0.345  0.556-  44 2.64  91 2.76  48 2.81  90 2.83 233 2.88  41 2.91
  28  0.995  0.170  0.430-  26 2.76   7 2.77 220 2.79  11 2.85 213 2.86 217 2.89  92 2.90  10 2.92

  29  0.139  0.217  0.817-  82 2.61  94 2.64  93 2.75  84 2.77  31 2.79  20 2.91  95 2.92
  30  0.867  0.292  0.686- 224 2.71 223 2.77  32 2.79 222 2.84  31 2.84 240 2.92
  31  0.984  0.318  0.814- 221 2.44  18 2.76 223 2.79  29 2.79  94 2.82  30 2.84  82 2.85
  32  0.976  0.172  0.687- 224 2.57  30 2.79  15 2.91 221 2.91 217 2.91  25 2.92
  33  0.112  0.462  0.068- 102 2.65  35 2.76  40 2.79  98 2.86 225 2.90
  34  0.869  0.537  0.935- 237 2.77  35 2.80 239 2.89 228 2.91
  35  0.997  0.578  0.051-  33 2.76  49 2.80  34 2.80  98 2.80
  36  0.998  0.411  0.937-  18 2.71 225 2.80  45 2.89
  37  0.137  0.450  0.320-  87 2.64  23 2.78  44 2.84 106 2.86 101 2.89 104 2.89
  38  0.873  0.526  0.176-  40 2.67 232 2.68 102 2.79 227 2.81 225 2.83
  39  0.003  0.584  0.319- 106 2.70  53 2.72  60 2.85
  40  0.993  0.417  0.186-  38 2.67  22 2.78  33 2.79 102 2.80 229 2.84  23 2.86 225 2.89 232 2.90

  41  0.141  0.468  0.572- 112 2.72 108 2.81  48 2.82 105 2.88  27 2.91
  42  0.895  0.531  0.445-  44 2.67 236 2.82 106 2.83 233 2.87  60 2.87  43 2.88
  43  0.005  0.589  0.565-  60 2.65 110 2.76 249 2.86 107 2.87  42 2.88  57 2.88 235 2.89  46 2.91

  44  0.006  0.418  0.441-  27 2.64  42 2.67  37 2.84 229 2.89 236 2.91
  45  0.119  0.454  0.813-  48 2.81  36 2.89
  46  0.875  0.548  0.687- 235 2.75  47 2.77 233 2.79 110 2.82  64 2.91  43 2.91
  47  0.991  0.583  0.809- 110 2.71  64 2.74  46 2.77 239 2.84 237 2.89
  48  0.020  0.413  0.685- 233 2.80  27 2.81  45 2.81  41 2.82  94 2.90 112 2.91
  49  0.112  0.696  0.062-  56 2.61 116 2.74  51 2.78  35 2.80 118 2.90 120 2.90
  50  0.857  0.798  0.942- 243 2.74   4 2.75 242 2.83 255 2.84 196 2.84  51 2.88
  51  0.012  0.817  0.057- 114 2.72  49 2.78  50 2.88
  52  0.987  0.674  0.929- 253 2.73  61 2.88 114 2.90
  53  0.112  0.700  0.311-  39 2.72  55 2.79 118 2.86 245 2.92
  54  0.877  0.780  0.195-  56 2.83   8 2.84 245 2.89
  55  0.024  0.825  0.316-   8 2.63 122 2.66  53 2.79 119 2.81  12 2.83
  56  0.001  0.664  0.176-  49 2.61 241 2.83  54 2.83 118 2.88 102 2.90
  57  0.107  0.716  0.562- 249 2.70  59 2.85  60 2.85  43 2.88
  58  0.898  0.789  0.444-  59 2.72 245 2.82  12 2.85 247 2.91
  59  0.978  0.833  0.570-  58 2.72 126 2.77 249 2.81  16 2.84  57 2.85
  60  0.993  0.658  0.446-  43 2.65 252 2.81 106 2.84  39 2.85  57 2.85  42 2.87 245 2.89
  61  0.131  0.709  0.812- 125 2.75  64 2.80 111 2.87  52 2.88 114 2.88
  62  0.839  0.807  0.699- 208 2.56 255 2.56  16 2.84 254 2.88
  63  0.993  0.835  0.817-   4 2.60 126 2.86 205 2.87
  64  0.986  0.673  0.702-  47 2.74 249 2.77 110 2.79 253 2.80  61 2.80  46 2.91
  65  0.348  0.968  0.062-  67 2.69 134 2.80  72 2.82   1 2.84 131 2.90
  66  0.111  0.041  0.944-   2 2.66   3 2.73  20 2.85  67 2.89  13 2.90   1 2.91
  67  0.233  0.080  0.069-  65 2.69   3 2.70  88 2.81 131 2.87  66 2.89  70 2.91
  68  0.236  0.907  0.938- 115 2.60 127 2.74 114 2.76   1 2.88
  69  0.380  0.974  0.315- 134 2.58 135 2.66 138 2.80  71 2.85  76 2.89
  70  0.125  0.024  0.194-   5 2.60 134 2.87  67 2.91
  71  0.253  0.091  0.315-  92 2.49  69 2.85  85 2.87 135 2.87  74 2.92
  72  0.260  0.904  0.182-  65 2.82 182 2.85 115 2.86   8 2.87 119 2.87 134 2.91 136 2.91
  73  0.358  0.969  0.560-  75 2.65 144 2.83   9 2.85  76 2.85 142 2.85  80 2.87 138 2.88 187 2.90

  74  0.145  0.032  0.438-  92 2.71   9 2.79   5 2.80  76 2.84  75 2.90  71 2.92
  75  0.272  0.087  0.554-  73 2.65 138 2.75  92 2.76 139 2.79 142 2.85  89 2.89  74 2.90
  76  0.267  0.914  0.433- 122 2.71  74 2.84  73 2.85  69 2.89 119 2.90 186 2.91
  77  0.370  0.955  0.801- 144 2.74 191 2.79 141 2.82 127 2.82  13 2.88  80 2.89
  78  0.133  0.045  0.685-
  79  0.248  0.081  0.817- 130 2.74  13 2.75  84 2.80
  80  0.239  0.916  0.679- 126 2.71   9 2.81 123 2.83  73 2.87  77 2.89 190 2.90
  81  0.386  0.206  0.064- 131 2.63 145 2.70  88 2.84 146 2.88
  82  0.123  0.286  0.932-  29 2.61  17 2.70  95 2.82  31 2.85  18 2.88  20 2.90  84 2.90 100 2.91

  83  0.250  0.327  0.067- 150 2.74  86 2.80  19 2.81 146 2.85  17 2.90
  84  0.244  0.164  0.934-  17 2.72  93 2.76  29 2.77  79 2.80 130 2.80  20 2.86  82 2.90
  85  0.372  0.213  0.317- 151 2.77 156 2.82 149 2.87  71 2.87
  86  0.122  0.294  0.186-  19 2.65  21 2.73  83 2.80  23 2.83  88 2.88  22 2.89
  87  0.247  0.340  0.316-  37 2.64  23 2.81  21 2.85 104 2.86
  88  0.242  0.173  0.178-  67 2.81  81 2.84  86 2.88
  89  0.391  0.210  0.560- 156 2.74 139 2.81 153 2.83 154 2.87  75 2.89
  90  0.145  0.287  0.445- 154 2.64  27 2.83  25 2.86
  91  0.249  0.336  0.580- 112 2.56  27 2.76 155 2.78 108 2.83  94 2.88
  92  0.237  0.152  0.429-  71 2.49  74 2.71  75 2.76 138 2.83  28 2.90
  93  0.370  0.217  0.825-  29 2.75 146 2.76  84 2.76 159 2.77  95 2.81 148 2.90 158 2.91
  94  0.126  0.286  0.700-  29 2.64  96 2.79  31 2.82  91 2.88  48 2.90
  95  0.263  0.338  0.825- 100 2.60 159 2.80 146 2.80  93 2.81  82 2.82 109 2.89  29 2.92
  96  0.246  0.171  0.681-  25 2.76  94 2.79
  97  0.394  0.444  0.054- 147 2.68 163 2.84 162 2.86 161 2.89 100 2.89
  98  0.141  0.537  0.942- 162 2.80  35 2.80  99 2.85  33 2.86
  99  0.261  0.575  0.066- 166 2.65 120 2.70 162 2.83  98 2.85 163 2.92
 100  0.245  0.409  0.939-  95 2.60 146 2.86  97 2.89  82 2.91
 101  0.378  0.462  0.308- 172 2.66 104 2.72 166 2.83 168 2.86 103 2.87 167 2.87  37 2.89
 102  0.106  0.537  0.182-  33 2.65  38 2.79  40 2.80  56 2.90 120 2.91
 103  0.254  0.581  0.309- 166 2.80 106 2.80 120 2.84 167 2.86 101 2.87 117 2.89
 104  0.261  0.421  0.193- 101 2.72 166 2.73  87 2.86  37 2.89 150 2.90
 105  0.382  0.463  0.571- 155 2.54 112 2.66 176 2.77 108 2.79 174 2.85  41 2.88
 106  0.131  0.546  0.430-  39 2.70 103 2.80  42 2.83  60 2.84  37 2.86
 107  0.246  0.599  0.572- 128 2.55 174 2.79 121 2.86  43 2.87 110 2.87
 108  0.259  0.415  0.457- 154 2.71 172 2.78 105 2.79  41 2.81  91 2.83
 109  0.367  0.465  0.820- 162 2.74 176 2.74  95 2.89 111 2.91
 110  0.112  0.559  0.690-  47 2.71  43 2.76 111 2.78  64 2.79 128 2.81  46 2.82 174 2.83 107 2.87

 111  0.244  0.586  0.808- 174 2.67 110 2.78 128 2.84  61 2.87 125 2.90 109 2.91
 112  0.264  0.419  0.681-  91 2.56 176 2.60 105 2.66  41 2.72 174 2.79  48 2.91
 113  0.375  0.710  0.064- 184 2.69 182 2.71 178 2.72 179 2.81 116 2.84 115 2.91 180 2.92
 114  0.130  0.788  0.938-  51 2.72  68 2.76 115 2.80 116 2.84 178 2.86  61 2.88  52 2.90 127 2.91

 115  0.261  0.835  0.050-  68 2.60 179 2.67 114 2.80  72 2.86 113 2.91
 116  0.244  0.667  0.947- 178 2.50  49 2.74 113 2.84 114 2.84
 117  0.376  0.702  0.311- 167 2.83 124 2.88 103 2.89
 118  0.144  0.776  0.186-   8 2.75 120 2.82  53 2.86  56 2.88  49 2.90
 119  0.260  0.830  0.310- 122 2.61  55 2.81  72 2.87  76 2.90
 120  0.246  0.653  0.181- 166 2.70  99 2.70 118 2.82 103 2.84  49 2.90 102 2.91
 121  0.372  0.717  0.561- 123 2.81 124 2.82 186 2.84 107 2.86 192 2.91 128 2.92
 122  0.155  0.799  0.427- 119 2.61  55 2.66  76 2.71 123 2.84 124 2.86 186 2.86  12 2.89
 123  0.248  0.833  0.561- 121 2.81  80 2.83 122 2.84
 124  0.256  0.673  0.440- 121 2.82 122 2.86 117 2.88
 125  0.363  0.709  0.812- 178 2.54  61 2.75 192 2.82 190 2.85 128 2.85 175 2.88 111 2.90 189 2.91

 126  0.110  0.808  0.688-  80 2.71  59 2.77  16 2.78  63 2.86 127 2.89
 127  0.239  0.841  0.813-  68 2.74 190 2.82  77 2.82 126 2.89  13 2.90 114 2.91
 128  0.257  0.666  0.685- 107 2.55 174 2.72 192 2.73 110 2.81 111 2.84 125 2.85 121 2.92
 129  0.631  0.955  0.062- 132 2.77 243 2.83 136 2.84 193 2.90
 130  0.374  0.050  0.934- 143 2.72  79 2.74  84 2.80 131 2.92
 131  0.473  0.089  0.069-  81 2.63 145 2.75 152 2.83  67 2.87  65 2.90 130 2.92
 132  0.496  0.925  0.948- 129 2.77 179 2.80 191 2.80 194 2.80
 133  0.631  0.965  0.308- 198 2.71
 134  0.366  0.031  0.194-  69 2.58  65 2.80  70 2.87  72 2.91 136 2.91
 135  0.494  0.085  0.312-  69 2.66 152 2.73 138 2.75 198 2.85  71 2.87
 136  0.504  0.914  0.182- 129 2.84 183 2.85 182 2.88 134 2.91  72 2.91
 137  0.625  0.973  0.571- 144 2.79 139 2.83 206 2.85 201 2.85 208 2.92
 138  0.394  0.050  0.438-  75 2.75 135 2.75  69 2.80  92 2.83 139 2.85 156 2.85  73 2.88 202 2.90

 139  0.506  0.091  0.563- 142 2.79  75 2.79  89 2.81 137 2.83 138 2.85 203 2.85 160 2.87
 140  0.541  0.900  0.436- 204 2.64 187 2.71 250 2.75 186 2.80 183 2.80
 141  0.605  0.969  0.812- 207 2.70 191 2.78 194 2.80  77 2.82 206 2.83 143 2.88
 142  0.385  0.050  0.681- 160 2.65 144 2.75 139 2.79  75 2.85  73 2.85 206 2.86
 143  0.502  0.095  0.825- 148 2.54 130 2.72 160 2.80 194 2.81 141 2.88
 144  0.485  0.929  0.679- 187 2.67  77 2.74 142 2.75 137 2.79  73 2.83
 145  0.612  0.195  0.066- 195 2.69 216 2.69  81 2.70 131 2.75 148 2.80 152 2.88 211 2.90
 146  0.379  0.293  0.945- 147 2.69  93 2.76  95 2.80  83 2.85 100 2.86  81 2.88
 147  0.509  0.332  0.053-  97 2.68 146 2.69 211 2.76 164 2.79 161 2.84
 148  0.519  0.167  0.934- 143 2.54 212 2.71 145 2.80 210 2.82 194 2.89  93 2.90
 149  0.613  0.210  0.318- 156 2.73 151 2.76  85 2.87 152 2.87 220 2.89 199 2.90 215 2.91
 150  0.376  0.297  0.184-  83 2.74 214 2.82 151 2.87 104 2.90
 151  0.497  0.326  0.311- 149 2.76  85 2.77 214 2.78 150 2.87
 152  0.497  0.162  0.195- 135 2.73 131 2.83 198 2.86 149 2.87 145 2.88
 153  0.629  0.214  0.558- 218 2.73 203 2.76 222 2.78  89 2.83 156 2.89 224 2.89
 154  0.366  0.300  0.444-  90 2.64 108 2.71 218 2.81  89 2.87 155 2.88
 155  0.480  0.353  0.566- 105 2.54  91 2.78 218 2.88 154 2.88
 156  0.498  0.174  0.437- 149 2.73  89 2.74  85 2.82 138 2.85 218 2.86 153 2.89
 157  0.640  0.212  0.798- 224 2.76 160 2.79 223 2.85 212 2.88 221 2.88 210 2.90
 158  0.397  0.288  0.694- 159 2.66 222 2.80 160 2.89  93 2.91
 159  0.497  0.328  0.812- 158 2.66 164 2.76  93 2.77  95 2.80 210 2.89
 160  0.497  0.160  0.695- 142 2.65 206 2.69 157 2.79 143 2.80 139 2.87 158 2.89
 161  0.637  0.448  0.063- 225 2.79 232 2.83 147 2.84 163 2.87 227 2.88 228 2.88  97 2.89 168 2.90

 162  0.376  0.537  0.942- 180 2.69 109 2.74  98 2.80 163 2.81  99 2.83 226 2.84  97 2.86
 163  0.506  0.566  0.062- 227 2.76 226 2.81 162 2.81  97 2.84 180 2.84 184 2.87 161 2.87  99 2.92

 164  0.527  0.406  0.930- 228 2.52 159 2.76 210 2.79 147 2.79 173 2.88
 165  0.625  0.454  0.324- 172 2.58 236 2.75 230 2.90
 166  0.360  0.540  0.185-  99 2.65 120 2.70 104 2.73 103 2.80 101 2.83
 167  0.495  0.583  0.317- 117 2.83 188 2.83 170 2.84 103 2.86 101 2.87 230 2.92
 168  0.508  0.418  0.189- 230 2.73 101 2.86 214 2.88 232 2.88 161 2.90
 169  0.658  0.463  0.568- 240 2.68 233 2.70 234 2.77 219 2.80 238 2.86
 170  0.385  0.551  0.446- 167 2.84 188 2.85 172 2.92
 171  0.499  0.595  0.583- 192 2.61 238 2.88 174 2.91
 172  0.486  0.424  0.424- 165 2.58 101 2.66 108 2.78 170 2.92
 173  0.625  0.451  0.799- 240 2.58 176 2.59 238 2.64 223 2.84 228 2.87 164 2.88
 174  0.348  0.545  0.691- 111 2.67 128 2.72 107 2.79 112 2.79 175 2.80 110 2.83 105 2.85 176 2.86
                           171 2.91
 175  0.491  0.591  0.797- 192 2.68 238 2.76 189 2.80 174 2.80 125 2.88
 176  0.480  0.430  0.699- 173 2.59 112 2.60 109 2.74 105 2.77 238 2.81 174 2.86
 177  0.624  0.704  0.058- 244 2.67 184 2.76 241 2.78 248 2.85 242 2.88
 178  0.367  0.764  0.932- 116 2.50 125 2.54 113 2.72 180 2.77 114 2.86
 179  0.485  0.830  0.054- 115 2.67 182 2.70 242 2.78 132 2.80 113 2.81
 180  0.488  0.650  0.943- 226 2.62 162 2.69 178 2.77 163 2.84 189 2.89 113 2.92
 181  0.642  0.704  0.306- 245 2.73 250 2.80 231 2.89
 182  0.395  0.789  0.178- 179 2.70 113 2.71 246 2.83  72 2.85 136 2.88 184 2.90
 183  0.512  0.836  0.306- 140 2.80 136 2.85 246 2.92
 184  0.497  0.662  0.171- 113 2.69 177 2.76 163 2.87 182 2.90
 185  0.618  0.725  0.563- 251 2.70 250 2.75 254 2.78
 186  0.395  0.793  0.436- 140 2.80 121 2.84 122 2.86 250 2.90  76 2.91
 187  0.491  0.851  0.566- 144 2.67 140 2.71 251 2.86 254 2.88  73 2.90
 188  0.512  0.668  0.435- 250 2.73 167 2.83 170 2.85
 189  0.607  0.707  0.825- 175 2.80 242 2.83 244 2.86 180 2.89 125 2.91
 190  0.367  0.798  0.696- 254 2.76 127 2.82 125 2.85 192 2.89  80 2.90
 191  0.507  0.847  0.826- 141 2.78 242 2.78  77 2.79 132 2.80 255 2.81
 192  0.485  0.675  0.690- 171 2.61 175 2.68 128 2.73 125 2.82 254 2.82 190 2.89 121 2.91
 193  0.874  0.945  0.049-   2 2.57   4 2.74 196 2.82   1 2.84 243 2.85 200 2.88 129 2.90
 194  0.622  0.039  0.938- 141 2.80 132 2.80 143 2.81 207 2.84 196 2.89 148 2.89
 195  0.738  0.087  0.066- 145 2.69 209 2.80 216 2.82 198 2.91
 196  0.741  0.918  0.930- 255 2.76 193 2.82  50 2.84 205 2.87 194 2.89   2 2.92
 197  0.879  0.963  0.314-  10 2.73   6 2.84 204 2.87 247 2.91
 198  0.622  0.043  0.192- 133 2.71 199 2.80 135 2.85 152 2.86 195 2.91
 199  0.755  0.097  0.299- 216 2.78 220 2.79 198 2.80 149 2.90   6 2.92
 200  0.772  0.909  0.182-   6 2.80 243 2.82 193 2.88 246 2.92
 201  0.863  0.960  0.560- 204 2.74  14 2.80 137 2.85  16 2.89
 202  0.637  0.045  0.436- 203 2.70 220 2.84 138 2.90
 203  0.744  0.098  0.548- 220 2.63 202 2.70 153 2.76 139 2.85
 204  0.760  0.919  0.437- 140 2.64 247 2.65 201 2.74 251 2.77 197 2.87
 205  0.874  0.956  0.810- 207 2.72  16 2.73   4 2.84 208 2.84  63 2.87 196 2.87
 206  0.625  0.053  0.694- 160 2.69 207 2.79 141 2.83 137 2.85 142 2.86
 207  0.753  0.068  0.817- 141 2.70 205 2.72 206 2.79 194 2.84 212 2.86
 208  0.739  0.917  0.693-  62 2.56  16 2.82 205 2.84 255 2.90 137 2.92
 209  0.872  0.199  0.055- 195 2.80 216 2.84  24 2.86  20 2.90 211 2.91
 210  0.636  0.286  0.929- 164 2.79 212 2.82 148 2.82 223 2.88 159 2.89 157 2.90
 211  0.738  0.316  0.070- 214 2.73 147 2.76  22 2.84 145 2.90 209 2.91
 212  0.747  0.165  0.925- 148 2.71 221 2.74 210 2.82 207 2.86 157 2.88
 213  0.896  0.214  0.301-  21 2.67  22 2.75  24 2.82  28 2.86  23 2.89   7 2.90
 214  0.612  0.293  0.189- 211 2.73 151 2.78 150 2.82 168 2.88 216 2.89
 215  0.747  0.328  0.313-  22 2.87 149 2.91  26 2.92
 216  0.745  0.175  0.180- 145 2.69 199 2.78 195 2.82 209 2.84 214 2.89
 217  0.879  0.217  0.555-  26 2.70  25 2.84 224 2.87  28 2.89  32 2.91 219 2.92
 218  0.602  0.299  0.448- 153 2.73 154 2.81 156 2.86 155 2.88 219 2.91
 219  0.767  0.343  0.551- 236 2.70 169 2.80 233 2.82  26 2.85 218 2.91 217 2.92
 220  0.761  0.163  0.428- 203 2.63 199 2.79  28 2.79 202 2.84 149 2.89
 221  0.879  0.217  0.820-  31 2.44 212 2.74  20 2.79 223 2.87  18 2.88 157 2.88  32 2.91
 222  0.630  0.297  0.674- 240 2.66 153 2.78 158 2.80  30 2.84
 223  0.752  0.334  0.805- 240 2.70  30 2.77  31 2.79 173 2.84 157 2.85 221 2.87 210 2.88 228 2.89

 224  0.761  0.176  0.680-  32 2.57  30 2.71 157 2.76 217 2.87 153 2.89
 225  0.871  0.442  0.057- 161 2.79  36 2.80  38 2.83  40 2.89  33 2.90
 226  0.614  0.546  0.931- 180 2.62 163 2.81 244 2.83 162 2.84 239 2.92
 227  0.737  0.575  0.067- 248 2.67 163 2.76  38 2.81 161 2.88 241 2.88
 228  0.737  0.418  0.928- 164 2.52 237 2.84 173 2.87 161 2.88 223 2.89  34 2.91
 229  0.881  0.448  0.315- 236 2.72  23 2.76  40 2.84  44 2.89 232 2.89
 230  0.623  0.533  0.197- 231 2.70 168 2.73 232 2.82 165 2.90 167 2.92
 231  0.746  0.577  0.307- 230 2.70 181 2.89
 232  0.750  0.418  0.190-  38 2.68 230 2.82 161 2.83 168 2.88  22 2.88 229 2.89  40 2.90
 233  0.885  0.460  0.576- 169 2.70  46 2.79  48 2.80 219 2.82  42 2.87  27 2.88
 234  0.647  0.547  0.455- 252 2.73 235 2.76 169 2.77
 235  0.763  0.594  0.571-  46 2.75 234 2.76 249 2.76 256 2.81 252 2.86  43 2.89
 236  0.763  0.418  0.434- 219 2.70 229 2.72 165 2.75  42 2.82  44 2.91
 237  0.873  0.461  0.814-  34 2.77 228 2.84  47 2.89
 238  0.627  0.536  0.695- 173 2.64 175 2.76 176 2.81 169 2.86 171 2.88 240 2.89
 239  0.753  0.593  0.815- 253 2.68 256 2.78  47 2.84 244 2.84  34 2.89 226 2.92
 240  0.733  0.411  0.690- 173 2.58 222 2.66 169 2.68 223 2.70 238 2.89  30 2.92
 241  0.858  0.696  0.062- 248 2.62 244 2.74 177 2.78  56 2.83 227 2.88
 242  0.620  0.793  0.941- 179 2.78 243 2.78 191 2.78 189 2.83  50 2.83 255 2.88 177 2.88
 243  0.738  0.832  0.061- 246 2.70  50 2.74 242 2.78 200 2.82 129 2.83 193 2.85
 244  0.736  0.663  0.944- 177 2.67 241 2.74 226 2.83 239 2.84 189 2.86 253 2.92
 245  0.869  0.707  0.326- 252 2.68 181 2.73  58 2.82  60 2.89  54 2.89  53 2.92
 246  0.632  0.793  0.180- 243 2.70 182 2.83 200 2.92 183 2.92
 247  0.764  0.839  0.328- 204 2.65 250 2.76 197 2.91  58 2.91
 248  0.751  0.657  0.175- 241 2.62 227 2.67 177 2.85
 249  0.882  0.708  0.577-  57 2.70 235 2.76  64 2.77  59 2.81  43 2.86
 250  0.637  0.779  0.430- 188 2.73 140 2.75 185 2.75 247 2.76 252 2.79 181 2.80 251 2.85 186 2.90

 251  0.730  0.839  0.553- 185 2.70 204 2.77 250 2.85 187 2.86
 252  0.757  0.663  0.439- 245 2.68 234 2.73 250 2.79  60 2.81 235 2.86
 253  0.853  0.709  0.818- 239 2.68  52 2.73  64 2.80 255 2.87 256 2.88 244 2.92
 254  0.599  0.796  0.689- 190 2.76 185 2.78 192 2.82  62 2.88 187 2.88
 255  0.741  0.833  0.816-  62 2.56 196 2.76 191 2.81  50 2.84 253 2.87 242 2.88 208 2.90
 256  0.733  0.668  0.694- 239 2.78 235 2.81 253 2.88
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =    11.8985000000
 B/A-ratio  =     1.5868891037
 C/A-ratio  =     1.7320502584
  
  Lattice vectors:
  
 A1 = ( -11.8985000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.8816000000)
 A3 = (   0.0000000000, -20.6088000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 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


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

                                     Primitive cell                                     

  volume of cell :    4630.0290

  direct lattice vectors                    reciprocal lattice vectors
    11.898500000  0.000000000  0.000000000     0.084044207  0.000000000  0.000000000
     0.000000000 20.608800000  0.000000000     0.000000000  0.048522961  0.000000000
     0.000000000  0.000000000 18.881600000     0.000000000  0.000000000  0.052961613

  length of vectors
    11.898500000 20.608800000 18.881600000     0.084044207  0.048522961  0.052961613

  position of ions in fractional coordinates (direct lattice)
     0.112110600  0.948923730  0.061013575
     0.888242970  0.029280705  0.949090520
     0.006157144  0.080218148  0.065486616
     0.988390360  0.907164740  0.930256140
     0.132318380  0.960128200  0.312609760
     0.872845150  0.031827159  0.183562500
     0.005221560  0.088912017  0.313577700
     0.021572653  0.889186370  0.196350770
     0.119291520  0.954117790  0.557579800
     0.899340780  0.040032439  0.430985880
     0.005022250  0.087393823  0.550693840
     0.009292964  0.910802130  0.432915980
     0.129334850  0.966325670  0.814497810
     0.883681640  0.040258962  0.678024720
     0.996852540  0.086247948  0.809078050
     0.976284220  0.919185160  0.687286560
     0.123853670  0.208419270  0.046789064
     0.883400590  0.297863970  0.944154380
     0.014606182  0.326520880  0.068085951
     0.003491974  0.163835730  0.931192430
     0.119128780  0.222874750  0.307897570
     0.879833950  0.299644290  0.189826530
     0.011189944  0.337176350  0.309388290
     0.992597260  0.159221680  0.178437060
     0.116057380  0.203792690  0.565544410
     0.881960290  0.287176800  0.433918660
     0.020886833  0.345405650  0.556013930
     0.995050830  0.170368490  0.430263410
     0.139023030  0.216611390  0.816750580
     0.867169440  0.292048850  0.686309750
     0.984100090  0.318493970  0.814170450
     0.976030820  0.171874000  0.687357200
     0.111732880  0.462165670  0.068389455
     0.868653870  0.536801450  0.934769040
     0.996751030  0.577581140  0.051028690
     0.997723070  0.411350710  0.936571100
     0.136649900  0.450369060  0.320322490
     0.872676950  0.525986030  0.175519400
     0.003476207  0.583700030  0.318709080
     0.993428890  0.417408660  0.186366180
     0.140612470  0.467933380  0.572023510
     0.895446040  0.530703880  0.445284060
     0.005271186  0.589499020  0.564778610
     0.006476622  0.418216780  0.441321940
     0.118638280  0.454259090  0.812597960
     0.874929380  0.548072120  0.687409850
     0.990810310  0.583073360  0.809025910
     0.020158456  0.412633120  0.685301630
     0.111709140  0.695695020  0.061618751
     0.857026860  0.797765670  0.942120690
     0.012021648  0.817414650  0.057230762
     0.987487930  0.674184910  0.928600150
     0.112466230  0.699690350  0.310627840
     0.876786300  0.779604790  0.194526770
     0.023739280  0.824866220  0.316435290
     0.000936845  0.663625980  0.175994790
     0.107099910  0.716495540  0.562464490
     0.897577550  0.788684780  0.444253360
     0.978019900  0.832740690  0.570287590
     0.993255500  0.657894770  0.445921450
     0.131288470  0.709183560  0.811879940
     0.839216040  0.806708770  0.698808200
     0.992782490  0.835240600  0.816962400
     0.986163680  0.672995860  0.701924820
     0.348175460  0.968052160  0.062367064
     0.110827790  0.040860289  0.944019670
     0.232625210  0.079863244  0.069319863
     0.236259210  0.907069060  0.938359170
     0.380103440  0.973861330  0.315075140
     0.125108040  0.023698564  0.193697410
     0.253200070  0.091415268  0.315446670
     0.259932110  0.903763030  0.181728830
     0.357543020  0.968818360  0.559722120
     0.144959260  0.032108321  0.437920560
     0.272048880  0.087436868  0.554468060
     0.266878520  0.913698690  0.433396770
     0.369835470  0.954595070  0.801234660
     0.132692560  0.044992808  0.684825410
     0.248189200  0.080736177  0.817083530
     0.238992210  0.916483090  0.679344450
     0.386399670  0.206205610  0.063878420
     0.123476340  0.286202050  0.931786150
     0.250359010  0.327231390  0.066916244
     0.244002730  0.163854330  0.934138380
     0.371744720  0.212521350  0.317197300
     0.122463340  0.294165180  0.185832380
     0.247103190  0.339529870  0.315589510
     0.241957500  0.173028350  0.177787410
     0.390512180  0.209982750  0.559640140
     0.145137450  0.286671940  0.445133480
     0.249090370  0.336346170  0.579858150
     0.236865870  0.152351300  0.428765660
     0.369766000  0.216635550  0.825476470
     0.125650450  0.286476890  0.699545460
     0.263268540  0.338448550  0.825289420
     0.246139620  0.171447150  0.681484570
     0.394213920  0.443960470  0.053947641
     0.141000300  0.536929050  0.942271660
     0.261338380  0.575489550  0.065925904
     0.245041130  0.408578890  0.939152250
     0.377902440  0.461751620  0.307917600
     0.106353990  0.536734360  0.182493140
     0.254399800  0.581178270  0.309405090
     0.260527500  0.420563890  0.192622560
     0.382399090  0.463113190  0.571138050
     0.130560330  0.546143860  0.429789860
     0.245728300  0.599267620  0.571644400
     0.258703410  0.414721140  0.457170530
     0.366776770  0.465018800  0.819749510
     0.111507690  0.558949410  0.690217090
     0.244050440  0.586389120  0.807826090
     0.264432590  0.419098090  0.680591290
     0.375107320  0.710283090  0.063585473
     0.130251500  0.787900330  0.938102060
     0.260793190  0.834781520  0.050264593
     0.244042170  0.666880030  0.947184270
     0.375986080  0.702313950  0.311012180
     0.143734000  0.776236740  0.185666610
     0.259564470  0.829639860  0.310139810
     0.246250020  0.652772640  0.181006960
     0.371835330  0.716865100  0.560580370
     0.155307520  0.799086150  0.426919680
     0.247763960  0.832847670  0.560865870
     0.255520200  0.673452150  0.439529060
     0.362789580  0.709154970  0.812001970
     0.109540380  0.808461290  0.688105620
     0.238859320  0.840814650  0.812548650
     0.256585620  0.666158370  0.685149310
     0.631289140  0.954735110  0.062253110
     0.373517150  0.050466978  0.934188020
     0.472993840  0.088698599  0.069279673
     0.495929080  0.924692360  0.947658600
     0.630997620  0.965354940  0.308021130
     0.366154300  0.030546594  0.193674640
     0.494471430  0.084718525  0.312199670
     0.504167650  0.914260740  0.181687920
     0.625335760  0.972888070  0.570961840
     0.393575250  0.049632888  0.437690240
     0.506131710  0.091395762  0.563046280
     0.540976400  0.899922110  0.436243050
     0.604637120  0.968924280  0.811678250
     0.385486210  0.049796983  0.681113850
     0.501819170  0.094725949  0.825110860
     0.484625970  0.929176310  0.678789930
     0.612181750  0.195440030  0.066215402
     0.378535710  0.293254370  0.944944640
     0.508625880  0.332116480  0.053477325
     0.519406260  0.166636490  0.933568150
     0.612511340  0.209881090  0.318112060
     0.375584550  0.296787050  0.183759250
     0.496574300  0.325834060  0.311230660
     0.497038670  0.161940910  0.195031940
     0.628631960  0.214147650  0.558135780
     0.366206690  0.299574230  0.444303760
     0.479785360  0.353389940  0.565645770
     0.497636840  0.174344050  0.436940450
     0.640057400  0.212136760  0.798016630
     0.397221930  0.288427190  0.693670990
     0.497003380  0.328457400  0.811986030
     0.497152120  0.160416220  0.695138220
     0.636722780  0.448250540  0.062811406
     0.376185910  0.536555270  0.941646860
     0.505903570  0.565529020  0.062138555
     0.526984280  0.405520550  0.929908120
     0.624723570  0.453640510  0.324035620
     0.360208190  0.539699150  0.185234410
     0.494772040  0.583476790  0.316714400
     0.507925240  0.418487220  0.189348190
     0.658386870  0.462650250  0.568374410
     0.385238940  0.551216360  0.445926920
     0.498966230  0.595417330  0.582628150
     0.485982180  0.423779800  0.423819540
     0.624604940  0.450794910  0.799097710
     0.348030370  0.545459470  0.690785020
     0.490818000  0.591276980  0.797471540
     0.480154950  0.429541640  0.699245270
     0.624257310  0.703929620  0.057909208
     0.367136530  0.764405950  0.932112110
     0.485223790  0.830370910  0.054363607
     0.487887520  0.649801400  0.943440710
     0.641538960  0.704070710  0.306402810
     0.394669100  0.789442710  0.177763160
     0.512150760  0.836431450  0.306182030
     0.497032350  0.662124930  0.171247600
     0.617848140  0.725168710  0.563438060
     0.395161010  0.793332560  0.436218170
     0.491130030  0.851245020  0.565701360
     0.511567760  0.668070500  0.434608710
     0.606550530  0.706512260  0.825306500
     0.367384990  0.797973760  0.696425930
     0.506732460  0.847100560  0.825919910
     0.484942240  0.675437440  0.689612980
     0.873931590  0.945244420  0.049438778
     0.621662380  0.039385343  0.938157950
     0.738428930  0.087258014  0.065819072
     0.740844340  0.917603010  0.929568120
     0.879204370  0.963136140  0.314172510
     0.621937130  0.043358961  0.192320350
     0.755297510  0.096937227  0.299280900
     0.771972660  0.909278470  0.181861320
     0.863208280  0.959583670  0.559500350
     0.637083340  0.045196144  0.436314490
     0.744435240  0.098436888  0.548422610
     0.760479790  0.919494370  0.437449910
     0.874102220  0.956436920  0.809885870
     0.624947980  0.052723106  0.693902400
     0.752863020  0.068102690  0.816653530
     0.739438250  0.916892130  0.693347930
     0.871730770  0.198590910  0.054897732
     0.636015700  0.285936350  0.928569480
     0.737588320  0.315908180  0.070194857
     0.746654510  0.165005790  0.924775580
     0.895622100  0.213852600  0.300796950
     0.612158740  0.292506880  0.188503690
     0.746557710  0.327753340  0.312961400
     0.744856780  0.175478410  0.179577690
     0.878736160  0.217029620  0.554794390
     0.602385710  0.298981340  0.448369650
     0.767418610  0.343055300  0.551412610
     0.760514070  0.163075850  0.428464300
     0.879220930  0.216763990  0.820132620
     0.629841030  0.297342300  0.674085880
     0.751867650  0.334423210  0.805389410
     0.760585160  0.176222320  0.679676290
     0.870866410  0.442067220  0.056912474
     0.613565600  0.545805180  0.931312100
     0.737001280  0.575194570  0.066533997
     0.737287080  0.417897530  0.928298790
     0.880625470  0.448025180  0.314804860
     0.622955880  0.533087530  0.197011180
     0.745554270  0.577210460  0.307421390
     0.749930030  0.417717340  0.190236810
     0.884916520  0.459593100  0.575539210
     0.647265380  0.547118190  0.454806940
     0.762511500  0.593797070  0.570661390
     0.762558890  0.417640920  0.433840900
     0.872585100  0.460889630  0.813650420
     0.626582360  0.536288570  0.695055810
     0.752922370  0.592567910  0.814917530
     0.733392020  0.410679010  0.689631780
     0.857806250  0.696437750  0.061695252
     0.619517740  0.793374510  0.940914380
     0.737941660  0.831840780  0.060732168
     0.736244070  0.662943600  0.943944880
     0.868792940  0.707276830  0.325861850
     0.632174070  0.793006560  0.180052630
     0.763714330  0.839390720  0.327519570
     0.750787050  0.657249820  0.175292150
     0.881768750  0.708324120  0.576614350
     0.637235590  0.778668900  0.430419520
     0.730048050  0.838774160  0.553270960
     0.757172720  0.662786020  0.439328390
     0.853471410  0.709156320  0.817889360
     0.598591590  0.795761910  0.688501380
     0.741173750  0.832591440  0.816434710
     0.732837190  0.668442860  0.693541380

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

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

 
 
 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=   1856
   number of dos      NEDOS =    301   number of ions     NIONS =    256
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 322560
   max r-space proj   IRMAX =   1084   max aug-charges    IRDMAX=   2904
   dimension x,y,z NGX =    48 NGY =   84 NGZ =   80
   dimension x,y,z NGXF=    96 NGYF=  168 NGZF=  160
   support grid    NGXF=    96 NGYF=  168 NGZF=  160
   ions per type =             256
   NGX,Y,Z   is equivalent  to a cutoff of   6.71,  6.78,  7.04 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.41, 13.55, 14.09 a.u.

 SYSTEM =  Al256                                   
 POSCAR =  xyz.scell: Ti256                        

 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  =  274.6 eV  20.18 Ry    4.49 a.u.  16.08 27.85 25.51*2*pi/ulx,y,z
   ENINI  =  274.6     initial cutoff
   ENAUG  =  482.8 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    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    500    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   =  797.9    initial temperature
   TEBEG  =  800.0;   TEEND  = 800.0 temperature during run
   SMASS  =  -1.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.31E+46 mass=  -0.108E-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 =  47.88
  Ionic Valenz
   ZVAL   =  12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =    3072.0000    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 =  0.13E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      18.09       122.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.427866  2.698275 27.739560  2.038800
  Thomas-Fermi vector in A             =   2.547989
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 molecular dynamics for ions
   scaling velocities every NBLOCK steps
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          320
 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  :      274.61
  volume of cell :     4630.03
      direct lattice vectors                 reciprocal lattice vectors
    11.898500000  0.000000000  0.000000000     0.084044207  0.000000000  0.000000000
     0.000000000 20.608800000  0.000000000     0.000000000  0.048522961  0.000000000
     0.000000000  0.000000000 18.881600000     0.000000000  0.000000000  0.052961613

  length of vectors
    11.898500000 20.608800000 18.881600000     0.084044207  0.048522961  0.052961613


 
 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) 
   0.11211060  0.94892373  0.06101358
   0.88824297  0.02928071  0.94909052
   0.00615714  0.08021815  0.06548662
   0.98839036  0.90716474  0.93025614
   0.13231838  0.96012820  0.31260976
   0.87284515  0.03182716  0.18356250
   0.00522156  0.08891202  0.31357770
   0.02157265  0.88918637  0.19635077
   0.11929152  0.95411779  0.55757980
   0.89934078  0.04003244  0.43098588
   0.00502225  0.08739382  0.55069384
   0.00929296  0.91080213  0.43291598
   0.12933485  0.96632567  0.81449781
   0.88368164  0.04025896  0.67802472
   0.99685254  0.08624795  0.80907805
   0.97628422  0.91918516  0.68728656
   0.12385367  0.20841927  0.04678906
   0.88340059  0.29786397  0.94415438
   0.01460618  0.32652088  0.06808595
   0.00349197  0.16383573  0.93119243
   0.11912878  0.22287475  0.30789757
   0.87983395  0.29964429  0.18982653
   0.01118994  0.33717635  0.30938829
   0.99259726  0.15922168  0.17843706
   0.11605738  0.20379269  0.56554441
   0.88196029  0.28717680  0.43391866
   0.02088683  0.34540565  0.55601393
   0.99505083  0.17036849  0.43026341
   0.13902303  0.21661139  0.81675058
   0.86716944  0.29204885  0.68630975
   0.98410009  0.31849397  0.81417045
   0.97603082  0.17187400  0.68735720
   0.11173288  0.46216567  0.06838946
   0.86865387  0.53680145  0.93476904
   0.99675103  0.57758114  0.05102869
   0.99772307  0.41135071  0.93657110
   0.13664990  0.45036906  0.32032249
   0.87267695  0.52598603  0.17551940
   0.00347621  0.58370003  0.31870908
   0.99342889  0.41740866  0.18636618
   0.14061247  0.46793338  0.57202351
   0.89544604  0.53070388  0.44528406
   0.00527119  0.58949902  0.56477861
   0.00647662  0.41821678  0.44132194
   0.11863828  0.45425909  0.81259796
   0.87492938  0.54807212  0.68740985
   0.99081031  0.58307336  0.80902591
   0.02015846  0.41263312  0.68530163
   0.11170914  0.69569502  0.06161875
   0.85702686  0.79776567  0.94212069
   0.01202165  0.81741465  0.05723076
   0.98748793  0.67418491  0.92860015
   0.11246623  0.69969035  0.31062784
   0.87678630  0.77960479  0.19452677
   0.02373928  0.82486622  0.31643529
   0.00093684  0.66362598  0.17599479
   0.10709991  0.71649554  0.56246449
   0.89757755  0.78868478  0.44425336
   0.97801990  0.83274069  0.57028759
   0.99325550  0.65789477  0.44592145
   0.13128847  0.70918356  0.81187994
   0.83921604  0.80670877  0.69880820
   0.99278249  0.83524060  0.81696240
   0.98616368  0.67299586  0.70192482
   0.34817546  0.96805216  0.06236706
   0.11082779  0.04086029  0.94401967
   0.23262521  0.07986324  0.06931986
   0.23625921  0.90706906  0.93835917
   0.38010344  0.97386133  0.31507514
   0.12510804  0.02369856  0.19369741
   0.25320007  0.09141527  0.31544667
   0.25993211  0.90376303  0.18172883
   0.35754302  0.96881836  0.55972212
   0.14495926  0.03210832  0.43792056
   0.27204888  0.08743687  0.55446806
   0.26687852  0.91369869  0.43339677
   0.36983547  0.95459507  0.80123466
   0.13269256  0.04499281  0.68482541
   0.24818920  0.08073618  0.81708353
   0.23899221  0.91648309  0.67934445
   0.38639967  0.20620561  0.06387842
   0.12347634  0.28620205  0.93178615
   0.25035901  0.32723139  0.06691624
   0.24400273  0.16385433  0.93413838
   0.37174472  0.21252135  0.31719730
   0.12246334  0.29416518  0.18583238
   0.24710319  0.33952987  0.31558951
   0.24195750  0.17302835  0.17778741
   0.39051218  0.20998275  0.55964014
   0.14513745  0.28667194  0.44513348
   0.24909037  0.33634617  0.57985815
   0.23686587  0.15235130  0.42876566
   0.36976600  0.21663555  0.82547647
   0.12565045  0.28647689  0.69954546
   0.26326854  0.33844855  0.82528942
   0.24613962  0.17144715  0.68148457
   0.39421392  0.44396047  0.05394764
   0.14100030  0.53692905  0.94227166
   0.26133838  0.57548955  0.06592590
   0.24504113  0.40857889  0.93915225
   0.37790244  0.46175162  0.30791760
   0.10635399  0.53673436  0.18249314
   0.25439980  0.58117827  0.30940509
   0.26052750  0.42056389  0.19262256
   0.38239909  0.46311319  0.57113805
   0.13056033  0.54614386  0.42978986
   0.24572830  0.59926762  0.57164440
   0.25870341  0.41472114  0.45717053
   0.36677677  0.46501880  0.81974951
   0.11150769  0.55894941  0.69021709
   0.24405044  0.58638912  0.80782609
   0.26443259  0.41909809  0.68059129
   0.37510732  0.71028309  0.06358547
   0.13025150  0.78790033  0.93810206
   0.26079319  0.83478152  0.05026459
   0.24404217  0.66688003  0.94718427
   0.37598608  0.70231395  0.31101218
   0.14373400  0.77623674  0.18566661
   0.25956447  0.82963986  0.31013981
   0.24625002  0.65277264  0.18100696
   0.37183533  0.71686510  0.56058037
   0.15530752  0.79908615  0.42691968
   0.24776396  0.83284767  0.56086587
   0.25552020  0.67345215  0.43952906
   0.36278958  0.70915497  0.81200197
   0.10954038  0.80846129  0.68810562
   0.23885932  0.84081465  0.81254865
   0.25658562  0.66615837  0.68514931
   0.63128914  0.95473511  0.06225311
   0.37351715  0.05046698  0.93418802
   0.47299384  0.08869860  0.06927967
   0.49592908  0.92469236  0.94765860
   0.63099762  0.96535494  0.30802113
   0.36615430  0.03054659  0.19367464
   0.49447143  0.08471853  0.31219967
   0.50416765  0.91426074  0.18168792
   0.62533576  0.97288807  0.57096184
   0.39357525  0.04963289  0.43769024
   0.50613171  0.09139576  0.56304628
   0.54097640  0.89992211  0.43624305
   0.60463712  0.96892428  0.81167825
   0.38548621  0.04979698  0.68111385
   0.50181917  0.09472595  0.82511086
   0.48462597  0.92917631  0.67878993
   0.61218175  0.19544003  0.06621540
   0.37853571  0.29325437  0.94494464
   0.50862588  0.33211648  0.05347732
   0.51940626  0.16663649  0.93356815
   0.61251134  0.20988109  0.31811206
   0.37558455  0.29678705  0.18375925
   0.49657430  0.32583406  0.31123066
   0.49703867  0.16194091  0.19503194
   0.62863196  0.21414765  0.55813578
   0.36620669  0.29957423  0.44430376
   0.47978536  0.35338994  0.56564577
   0.49763684  0.17434405  0.43694045
   0.64005740  0.21213676  0.79801663
   0.39722193  0.28842719  0.69367099
   0.49700338  0.32845740  0.81198603
   0.49715212  0.16041622  0.69513822
   0.63672278  0.44825054  0.06281141
   0.37618591  0.53655527  0.94164686
   0.50590357  0.56552902  0.06213855
   0.52698428  0.40552055  0.92990812
   0.62472357  0.45364051  0.32403562
   0.36020819  0.53969915  0.18523441
   0.49477204  0.58347679  0.31671440
   0.50792524  0.41848722  0.18934819
   0.65838687  0.46265025  0.56837441
   0.38523894  0.55121636  0.44592692
   0.49896623  0.59541733  0.58262815
   0.48598218  0.42377980  0.42381954
   0.62460494  0.45079491  0.79909771
   0.34803037  0.54545947  0.69078502
   0.49081800  0.59127698  0.79747154
   0.48015495  0.42954164  0.69924527
   0.62425731  0.70392962  0.05790921
   0.36713653  0.76440595  0.93211211
   0.48522379  0.83037091  0.05436361
   0.48788752  0.64980140  0.94344071
   0.64153896  0.70407071  0.30640281
   0.39466910  0.78944271  0.17776316
   0.51215076  0.83643145  0.30618203
   0.49703235  0.66212493  0.17124760
   0.61784814  0.72516871  0.56343806
   0.39516101  0.79333256  0.43621817
   0.49113003  0.85124502  0.56570136
   0.51156776  0.66807050  0.43460871
   0.60655053  0.70651226  0.82530650
   0.36738499  0.79797376  0.69642593
   0.50673246  0.84710056  0.82591991
   0.48494224  0.67543744  0.68961298
   0.87393159  0.94524442  0.04943878
   0.62166238  0.03938534  0.93815795
   0.73842893  0.08725801  0.06581907
   0.74084434  0.91760301  0.92956812
   0.87920437  0.96313614  0.31417251
   0.62193713  0.04335896  0.19232035
   0.75529751  0.09693723  0.29928090
   0.77197266  0.90927847  0.18186132
   0.86320828  0.95958367  0.55950035
   0.63708334  0.04519614  0.43631449
   0.74443524  0.09843689  0.54842261
   0.76047979  0.91949437  0.43744991
   0.87410222  0.95643692  0.80988587
   0.62494798  0.05272311  0.69390240
   0.75286302  0.06810269  0.81665353
   0.73943825  0.91689213  0.69334793
   0.87173077  0.19859091  0.05489773
   0.63601570  0.28593635  0.92856948
   0.73758832  0.31590818  0.07019486
   0.74665451  0.16500579  0.92477558
   0.89562210  0.21385260  0.30079695
   0.61215874  0.29250688  0.18850369
   0.74655771  0.32775334  0.31296140
   0.74485678  0.17547841  0.17957769
   0.87873616  0.21702962  0.55479439
   0.60238571  0.29898134  0.44836965
   0.76741861  0.34305530  0.55141261
   0.76051407  0.16307585  0.42846430
   0.87922093  0.21676399  0.82013262
   0.62984103  0.29734230  0.67408588
   0.75186765  0.33442321  0.80538941
   0.76058516  0.17622232  0.67967629
   0.87086641  0.44206722  0.05691247
   0.61356560  0.54580518  0.93131210
   0.73700128  0.57519457  0.06653400
   0.73728708  0.41789753  0.92829879
   0.88062547  0.44802518  0.31480486
   0.62295588  0.53308753  0.19701118
   0.74555427  0.57721046  0.30742139
   0.74993003  0.41771734  0.19023681
   0.88491652  0.45959310  0.57553921
   0.64726538  0.54711819  0.45480694
   0.76251150  0.59379707  0.57066139
   0.76255889  0.41764092  0.43384090
   0.87258510  0.46088963  0.81365042
   0.62658236  0.53628857  0.69505581
   0.75292237  0.59256791  0.81491753
   0.73339202  0.41067901  0.68963178
   0.85780625  0.69643775  0.06169525
   0.61951774  0.79337451  0.94091438
   0.73794166  0.83184078  0.06073217
   0.73624407  0.66294360  0.94394488
   0.86879294  0.70727683  0.32586185
   0.63217407  0.79300656  0.18005263
   0.76371433  0.83939072  0.32751957
   0.75078705  0.65724982  0.17529215
   0.88176875  0.70832412  0.57661435
   0.63723559  0.77866890  0.43041952
   0.73004805  0.83877416  0.55327096
   0.75717272  0.66278602  0.43932839
   0.85347141  0.70915632  0.81788936
   0.59859159  0.79576191  0.68850138
   0.74117375  0.83259144  0.81643471
   0.73283719  0.66844286  0.69354138
 
 position of ions in cartesian coordinates  (Angst):
   1.33394797 19.55617937  1.15203392
  10.56875898  0.60344019 17.92034756
   0.07326078  1.65319977  1.23649209
  11.76036270 18.69557669 17.56472433
   1.57439024 19.78709005  5.90257244
  10.38554802  0.65591955  3.46595370
   0.06212874  1.83236998  5.92084870
   0.25668221 18.32506406  3.70741670
   1.41939015 19.66322271 10.52799875
  10.70080627  0.82502053  8.13770299
   0.05975724  1.80108182 10.39798081
   0.11057233 18.77053894  8.17414637
   1.53889071 19.91481247 15.37902185
  10.51448599  0.82968890 12.80219155
  11.86104995  1.77746671 15.27668811
  11.61631779 18.94330313 12.97706991
   1.47367289  4.29527105  0.88345239
  10.51114192  6.13861898 17.82714534
   0.17379166  6.72920351  1.28557169
   0.04154925  3.37645779 17.58240299
   1.41745379  4.59318115  5.81359876
  10.46870425  6.17530924  3.58422861
   0.13314355  6.94879996  5.84174594
  11.81041850  3.28136776  3.36917719
   1.38090874  4.19992279 10.67838333
  10.49400451  5.91836924  8.19307857
   0.24852198  7.11839596 10.49843262
  11.83961230  3.51109014  8.12406160
   1.65416552  4.46410081 15.42155775
  10.31801558  6.01877634 12.95862618
  11.70931492  6.56377853 15.37284077
  11.61330271  3.54211689 12.97840371
   1.32945367  9.52467986  1.29130233
  10.33567807 11.06283372 17.64993511
  11.85984213 11.90325420  0.96350331
  11.87140795  8.47744451 17.68396088
   1.62592884  9.28156588  6.04820113
  10.38354669 10.83994090  3.31408710
   0.04136165 12.02935718  6.01773736
  11.82031365  8.60229159  3.51889166
   1.67307747  9.64354544 10.80071911
  10.65446471 10.93717012  8.40767551
   0.06271921 12.14886740 10.66392380
   0.07706209  8.61894598  8.33286434
   1.41161757  9.36173473 15.34314964
  10.41034723 11.29510871 12.97939782
  11.78915647 12.01644226 15.27570362
   0.23985539  8.50387344 12.93959126
   1.32917120 14.33743953  1.16346061
  10.19733409 16.44099314 17.78874602
   0.14303958 16.84593504  1.08060836
  11.74962514 13.89414197 17.53345659
   1.33817944 14.41977849  5.86515062
  10.43244179 16.06671920  3.67297666
   0.28246182 16.99950295  5.97480457
   0.01114705 13.67653510  3.32306323
   1.27432828 14.76611328 10.62022951
  10.67982648 16.25384689  8.38821424
  11.63696978 17.16178633 10.76794216
  11.81825057 13.55842174  8.41971045
   1.56213586 14.61542215 15.32959228
   9.98541205 16.62529970 13.19461691
  11.81262246 17.21330648 15.42555725
  11.73386855 13.86963708 13.25346368
   4.14276571 19.95039336  1.17758996
   1.31868446  0.84208152 17.82460180
   2.76789106  1.64588562  1.30886993
   2.81113021 18.69360484 17.71772250
   4.52266078 20.07011338  5.94912276
   1.48859801  0.48839897  3.65731702
   3.01270103  1.88395898  5.95613784
   3.09280221 18.62547153  3.43133108
   4.25422562 19.96618382 10.56844918
   1.72479776  0.66171397  8.26864085
   3.23697360  1.80196893 10.46924412
   3.17545407 18.83023356  8.18322445
   4.40048734 19.67305888 15.12859236
   1.57884243  0.92724778 12.93059946
   2.95307920  1.66387572 15.42784438
   2.84364881 18.88761671 12.82711017
   4.59757647  4.24965018  1.20612678
   1.46918323  5.89828081 17.59361337
   2.97889668  6.74384627  1.26348575
   2.90326648  3.37684112 17.63802724
   4.42320455  4.37981000  5.98919254
   1.45713005  6.06239136  3.50881267
   2.94015731  6.99730318  5.95883489
   2.87893131  3.56590666  3.35691076
   4.64650917  4.32749250 10.56690127
   1.72691795  5.90796468  8.40483232
   2.96380177  6.93169095 10.94864965
   2.81834855  3.13977747  8.09578169
   4.39966075  4.46459872 15.58631652
   1.49505188  5.90394493 13.20853756
   3.13250072  6.97501848 15.58278471
   2.92869227  3.53332002 12.86751906
   4.69055433  9.14949253  1.01861778
   1.67769207 11.06546341 17.79159658
   3.10953471 11.86014904  1.24478655
   2.91562189  8.42032063 17.73269712
   4.49647218  9.51614679  5.81397696
   1.26545295 11.06145108  3.44576247
   3.02697602 11.97738673  5.84206315
   3.09988646  8.66731710  3.63702213
   4.54997557  9.54420711 10.78400020
   1.55347209 11.25536958  8.11512022
   2.92379818 12.35018653 10.79356090
   3.07818252  8.54690503  8.63211108
   4.36409340  9.58347945 15.47818235
   1.32677425 11.51927660 13.03240301
   2.90383416 12.08477610 15.25304910
   3.14635117  8.63710872 12.85065250
   4.46321445 14.63808215  1.20059547
   1.54979747 16.23768032 17.71286786
   3.10304777 17.20384539  0.94907594
   2.90373576 13.74359716 17.88435451
   4.47367037 14.47384773  5.87240758
   1.71021900 15.99730773  3.50568266
   3.08842785 17.09788195  5.85593584
   2.93000586 13.45286078  3.41770102
   4.42428267 14.77372947 10.58465431
   1.84792653 16.46820665  8.06092663
   2.94801948 17.16399106 10.59004501
   3.04030710 13.87904067  8.29901190
   4.31665182 14.61483295 15.33189640
   1.30336621 16.66141703 12.99253507
   2.84206762 17.32818096 15.34221859
   3.05298400 13.72872462 12.93671521
   7.51139383 19.67594493  1.17543832
   4.44429381  1.04006386 17.63896452
   5.62791721  1.82797169  1.30811107
   5.90081216 19.05679991 17.89331062
   7.50792518 19.89480689  5.81593177
   4.35668694  0.62952865  3.65688708
   5.88346831  1.74594714  5.89482929
   5.99883878 18.84181674  3.43055863
   7.44055754 20.05005566 10.78067308
   4.68295511  1.02287426  8.26429204
   6.02220815  1.88355698 10.63121464
   6.43680770 18.54631478  8.23696677
   7.19427477 19.96836670 15.32578405
   4.58670767  1.02625606 12.86051927
   5.97089539  1.95218814 15.57941321
   5.76632210 19.14920874 12.81663994
   7.28404455  4.02778449  1.25025273
   4.50400715  6.04362066 17.84206671
   6.05188503  6.84452211  1.00973746
   6.18015538  3.43417810 17.62726038
   7.28796618  4.32539741  6.00646467
   4.46889277  6.11642496  3.46966865
   5.90848931  6.71504898  5.87653283
   5.91401461  3.33740783  3.68251508
   7.47977738  4.41332609 10.53849654
   4.35731030  6.17386539  8.38916587
   5.70872611  7.28294260 10.68029717
   5.92113194  3.59302166  8.25013480
   7.61572297  4.37188406 15.06783080
   4.72634513  5.94413827 13.09761816
   5.91359472  6.76911287 15.33159542
   5.91536450  3.30598579 13.12532181
   7.57604600  9.23790573  1.18597984
   4.47604805 11.05776025 17.77979935
   6.01949363 11.65487447  1.17327534
   6.27032246  8.35729191 17.55815316
   7.43327340  9.34898654  6.11831096
   4.28593715 11.12255184  3.49752204
   5.88704512 12.02475647  5.98007462
   6.04354847  8.62451942  3.57519678
   7.83381617  9.53466647 10.73181826
   4.58376553 11.35990772  8.41981373
   5.93694969 12.27083667 11.00095168
   5.78245897  8.73359314  8.00239103
   7.43186188  9.29034214 15.08824332
   4.14103936 11.24126513 13.04312643
   5.83999797 12.18550903 15.05753863
   5.71312367  8.85233775 13.20286949
   7.42772560 14.50714475  1.09341850
   4.36837400 15.75348934 17.59976802
   5.77343527 17.11294801  1.02647188
   5.80512966 13.39162709 17.81367011
   7.63335132 14.51005245  5.78537530
   4.69597029 16.26946692  3.35645288
   6.09382582 17.23784847  5.78120662
   5.91393942 13.64560026  3.23342868
   7.35146609 14.94485691 10.63861207
   4.70182328 16.34963206  8.23649700
   5.84371066 17.54313837 10.68134680
   6.08688899 13.76813132  8.20610782
   7.21704148 14.56036986 15.58310721
   4.37133030 16.44528163 13.14963584
   6.02935618 17.45772602 15.59468937
   5.77008524 13.91995511 13.02099644
  10.39847502 19.48035320  0.93348323
   7.39684983  0.81168466 17.71392315
   8.78619662  1.79828296  1.24276939
   8.81493638 18.91069691 17.55173341
  10.46121320 19.84908008  5.93207966
   7.40011894  0.89357616  3.63131592
   8.98690742  1.99775992  5.65090224
   9.18531670 18.73913813  3.43383270
  10.27088372 19.77586794 10.56426181
   7.58033612  0.93143829  8.23831567
   8.85766270  2.02866614 10.35509635
   9.04856878 18.94967557  8.25975422
  10.40050526 19.71101720 15.29194104
   7.43594354  1.08655995 13.10198756
   8.95794064  1.40351472 15.41972529
   8.79820602 18.89604653 13.09151828
  10.37228857  4.09272035  1.03655702
   7.56763281  5.89280505 17.53287749
   8.77619463  6.51048850  1.32539121
   8.88406869  3.40057132 17.46124259
  10.65655956  4.40724546  5.67952769
   7.28377077  6.02821579  3.55925127
   8.88291691  6.75460303  5.90921197
   8.86267840  3.61639946  3.39071411
  10.45564220  4.47272003 10.47540575
   7.16748637  6.16164664  8.46593638
   9.13113033  7.06995807 10.41155234
   9.04897666  3.36079758  8.09009153
  10.46141024  4.46724572 15.48541608
   7.49416350  6.12786799 12.72781995
   8.94609723  6.89206105 15.20704068
   9.04982253  3.63173055 12.83337584
  10.36200398  9.11047492  1.07459857
   7.30051029 11.24838979 17.58466255
   8.76920973 11.85406985  1.25626832
   8.77261032  8.61236662 17.52776643
  10.47812215  9.23326133  5.94401944
   7.41224054 10.98629429  3.71988630
   8.87097748 11.89561493  5.80460772
   8.92304246  8.60865312  3.59197535
  10.52917921  9.47166228 10.86710115
   7.70148712 11.27544935  8.58748272
   9.07274308 12.23744506 10.77500010
   9.07330695  8.60707819  8.19161034
  10.38245381  9.49838221 15.36302177
   7.45539021 11.05226388 13.12376578
   8.95864682 12.21211354 15.38694683
   8.72626495  8.46360158 13.02135142
  10.20660767 14.35274630  1.16490507
   7.37133183 16.35049660 17.76596896
   8.78039884 17.14324027  1.14672050
   8.76020007 13.66247206 17.82318965
  10.33733280 14.57612673  6.15279311
   7.52192317 16.34291359  3.39968174
   9.08705496 17.29883547  6.18409351
   8.93323971 13.54513009  3.30979626
  10.49172547 14.59771012 10.88740151
   7.58214767 16.04743163  8.12700921
   8.68647672 17.28612891 10.44664096
   9.00921961 13.65922453  8.29522293
  10.15502957 14.61486077 15.44305974
   7.12234203 16.39969805 13.00000766
   8.81885586 17.15871047 15.41559362
   8.71966331 13.77580521 13.09517092
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   47785

 maximum and minimum number of plane-waves per node :     47785    47785

 maximum number of plane-waves:     47785
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   27   IZMAX=   25
   IXMIN=  -16   IYMIN=  -27   IZMIN=  -25


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


 total amount of memory used by VASP MPI-rank0    82405. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5486. kBytes
   fftplans  :       3049. kBytes
   grid      :      15568. kBytes
   one-center:       3981. kBytes
   wavefun   :      24321. kBytes
 
     INWAV:  cpu time    0.0002: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 55   NGZ = 51
  (NGX  = 96   NGY  =168   NGZ  =160)
  gives a total of  92565 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    3072.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          267
 Maximum index for augmentation-charges          237 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.106
 Maximum number of real-space cells 4x 2x 2
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time    0.0593: real time    0.0293


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


    POTLOK:  cpu time    0.8656: real time    0.2647
    SETDIJ:  cpu time    0.3712: real time    0.0945
     EDDAV:  cpu time   96.5700: real time   24.4862
       DOS:  cpu time    0.0280: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   97.8369: real time   24.8530

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.3634344E+05  (-0.1077977E+06)
 number of electron    3072.0000000 magnetization 
 augmentation part     3072.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =   -103321.00285780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15845.72352923
  PAW double counting   =    323728.68882977  -318714.95737191
  entropy T*S    EENTRO =         0.01976474
  eigenvalues    EBANDS =    -11877.27261568
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     36343.44184244 eV

  energy without entropy =    36343.42207770  energy(sigma->0) =    36343.43525419


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




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


     EDDAV:  cpu time   94.2163: real time   23.9796
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   94.2338: real time   23.9841

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.3268106E+05  (-0.3195376E+05)
 number of electron    3072.0000000 magnetization 
 augmentation part     3072.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =   -103321.00285780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15845.72352923
  PAW double counting   =    323728.68882977  -318714.95737191
  entropy T*S    EENTRO =         0.01076252
  eigenvalues    EBANDS =    -44558.31886860
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3662.38658729 eV

  energy without entropy =     3662.37582477  energy(sigma->0) =     3662.38299979


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




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


     EDDAV:  cpu time  143.7284: real time   36.2692
       DOS:  cpu time    0.0214: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time  143.7495: real time   36.2748

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.4948391E+04  (-0.4699696E+04)
 number of electron    3072.0000000 magnetization 
 augmentation part     3072.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =   -103321.00285780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15845.72352923
  PAW double counting   =    323728.68882977  -318714.95737191
  entropy T*S    EENTRO =         0.08054525
  eigenvalues    EBANDS =    -49506.78013114
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1286.00489251 eV

  energy without entropy =    -1286.08543777  energy(sigma->0) =    -1286.03174093


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




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


     EDDAV:  cpu time  130.8625: real time   33.0572
       DOS:  cpu time    0.0159: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time  130.8882: real time   33.0623

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.8823169E+03  (-0.8647095E+03)
 number of electron    3072.0000000 magnetization 
 augmentation part     3072.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =   -103321.00285780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15845.72352923
  PAW double counting   =    323728.68882977  -318714.95737191
  entropy T*S    EENTRO =         0.02880772
  eigenvalues    EBANDS =    -50389.04533435
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2168.32183325 eV

  energy without entropy =    -2168.35064097  energy(sigma->0) =    -2168.33143582


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




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


     EDDAV:  cpu time  142.9318: real time   36.0731
       DOS:  cpu time    0.0231: real time    0.0064
    CHARGE:  cpu time    2.0143: real time    0.5048
    MIXING:  cpu time    0.5311: real time    0.1346
    --------------------------------------------
      LOOP:  cpu time  145.4900: real time   36.7188

 eigenvalue-minimisations  :  5888
 total energy-change (2. order) :-0.7731497E+02  (-0.7680790E+02)
 number of electron    3071.9998754 magnetization 
 augmentation part      877.9755824 magnetization 

 Broyden mixing:
  rms(total) = 0.13043E+02    rms(broyden)= 0.13033E+02
  rms(prec ) = 0.13723E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =   -103321.00285780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15845.72352923
  PAW double counting   =    323728.68882977  -318714.95737191
  entropy T*S    EENTRO =        -0.00378616
  eigenvalues    EBANDS =    -50466.32771357
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2245.63680636 eV

  energy without entropy =    -2245.63302020  energy(sigma->0) =    -2245.63554431


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




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


    POTLOK:  cpu time    1.0997: real time    0.2769
    SETDIJ:  cpu time    0.4381: real time    0.1108
     EDDAV:  cpu time  125.2838: real time   31.6599
       DOS:  cpu time    0.0162: real time    0.0045
    CHARGE:  cpu time    1.7174: real time    0.4277
    MIXING:  cpu time    0.1414: real time    0.0357
    --------------------------------------------
      LOOP:  cpu time  128.6971: real time   32.5156

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1932682E+03  (-0.1221965E+03)
 number of electron    3071.9998676 magnetization 
 augmentation part      952.2088574 magnetization 

 Broyden mixing:
  rms(total) = 0.74294E+01    rms(broyden)= 0.74252E+01
  rms(prec ) = 0.14506E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8480
  0.8480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97564.06368903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15555.55716694
  PAW double counting   =    346426.89366099  -341144.29456838
  entropy T*S    EENTRO =        -0.03418482
  eigenvalues    EBANDS =    -56008.66953328
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2052.36858349 eV

  energy without entropy =    -2052.33439867  energy(sigma->0) =    -2052.35718855


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




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


    POTLOK:  cpu time    1.1264: real time    0.3156
    SETDIJ:  cpu time    0.3297: real time    0.0827
     EDDAV:  cpu time  152.2773: real time   38.4139
       DOS:  cpu time    0.0159: real time    0.0045
    CHARGE:  cpu time    1.6808: real time    0.4183
    MIXING:  cpu time    0.0297: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time  155.4615: real time   39.2430

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) :-0.1264924E+04  (-0.5592567E+03)
 number of electron    3071.9998675 magnetization 
 augmentation part     1044.2239630 magnetization 

 Broyden mixing:
  rms(total) = 0.19577E+02    rms(broyden)= 0.19568E+02
  rms(prec ) = 0.49526E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5236
  0.9299  0.1172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97143.12652166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15542.79628658
  PAW double counting   =    350267.38291743  -344912.52767124
  entropy T*S    EENTRO =        -0.02272144
  eigenvalues    EBANDS =    -57754.03719977
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3317.29234603 eV

  energy without entropy =    -3317.26962459  energy(sigma->0) =    -3317.28477222


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




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


    POTLOK:  cpu time    0.9638: real time    0.2671
    SETDIJ:  cpu time    0.3357: real time    0.0848
     EDDAV:  cpu time  144.8281: real time   36.5467
       DOS:  cpu time    0.0158: real time    0.0041
    CHARGE:  cpu time    1.6460: real time    0.4093
    MIXING:  cpu time    0.0292: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time  147.8170: real time   37.3187

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.1126957E+04  (-0.3254952E+03)
 number of electron    3071.9998403 magnetization 
 augmentation part     1005.6404768 magnetization 

 Broyden mixing:
  rms(total) = 0.12199E+02    rms(broyden)= 0.12192E+02
  rms(prec ) = 0.22012E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4345
  0.9894  0.2151  0.0989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97360.55942809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15552.34833322
  PAW double counting   =    353333.07534187  -347968.78759866
  entropy T*S    EENTRO =        -0.02481489
  eigenvalues    EBANDS =    -56428.62990617
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2190.33550865 eV

  energy without entropy =    -2190.31069376  energy(sigma->0) =    -2190.32723702


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




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


    POTLOK:  cpu time    0.9777: real time    0.2490
    SETDIJ:  cpu time    0.3318: real time    0.0836
     EDDAV:  cpu time  139.2437: real time   35.1533
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6231: real time    0.4060
    MIXING:  cpu time    0.0318: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time  142.2245: real time   35.9041

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.5065792E+02  (-0.1833255E+03)
 number of electron    3071.9998995 magnetization 
 augmentation part      972.9848043 magnetization 

 Broyden mixing:
  rms(total) = 0.10036E+02    rms(broyden)= 0.10027E+02
  rms(prec ) = 0.23589E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3603
  1.0141  0.2240  0.1234  0.0798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97495.32675069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15557.83685012
  PAW double counting   =    354138.98355032  -348791.19176603
  entropy T*S    EENTRO =         0.01030936
  eigenvalues    EBANDS =    -56232.23234839
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2139.67759124 eV

  energy without entropy =    -2139.68790059  energy(sigma->0) =    -2139.68102769


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




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


    POTLOK:  cpu time    0.5922: real time    0.1501
    SETDIJ:  cpu time    0.3289: real time    0.0824
     EDDAV:  cpu time  141.9729: real time   35.8325
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6134: real time    0.4060
    MIXING:  cpu time    0.0446: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time  144.5677: real time   36.4845

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.1375791E+03  (-0.7139891E+02)
 number of electron    3071.9998591 magnetization 
 augmentation part      943.6001716 magnetization 

 Broyden mixing:
  rms(total) = 0.48772E+01    rms(broyden)= 0.48630E+01
  rms(prec ) = 0.86649E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3273
  1.0529  0.2121  0.2121  0.0941  0.0656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97518.27831336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15558.64374818
  PAW double counting   =    354643.59841978  -349290.55053200
  entropy T*S    EENTRO =         0.15321083
  eigenvalues    EBANDS =    -56077.90755158
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2002.09845408 eV

  energy without entropy =    -2002.25166491  energy(sigma->0) =    -2002.14952436


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




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


    POTLOK:  cpu time    0.4166: real time    0.1091
    SETDIJ:  cpu time    0.3311: real time    0.0830
     EDDAV:  cpu time  136.5124: real time   34.4693
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6186: real time    0.4049
    MIXING:  cpu time    0.0342: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time  138.9323: real time   35.0791

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.2109666E+02  (-0.2266027E+02)
 number of electron    3071.9998678 magnetization 
 augmentation part      926.9534929 magnetization 

 Broyden mixing:
  rms(total) = 0.31905E+01    rms(broyden)= 0.31807E+01
  rms(prec ) = 0.45854E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2825
  1.0621  0.2113  0.2113  0.0865  0.0694  0.0544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97420.89249668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15554.09326043
  PAW double counting   =    355598.46164703  -350204.87236590
  entropy T*S    EENTRO =         0.20936900
  eigenvalues    EBANDS =    -56190.24377029
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1981.00179234 eV

  energy without entropy =    -1981.21116133  energy(sigma->0) =    -1981.07158200


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




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


    POTLOK:  cpu time    0.4275: real time    0.1134
    SETDIJ:  cpu time    0.3308: real time    0.0835
     EDDAV:  cpu time  129.0903: real time   32.6046
       DOS:  cpu time    0.0163: real time    0.0041
    CHARGE:  cpu time    1.6339: real time    0.4085
    MIXING:  cpu time    0.0370: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time  131.5355: real time   33.2233

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.3507839E+01  (-0.3208524E+01)
 number of electron    3071.9998677 magnetization 
 augmentation part      923.4807617 magnetization 

 Broyden mixing:
  rms(total) = 0.27583E+01    rms(broyden)= 0.27564E+01
  rms(prec ) = 0.36235E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2719
  1.0575  0.2214  0.2214  0.1309  0.1039  0.1039  0.0646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97342.50606084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15550.53456955
  PAW double counting   =    356515.38646478  -351069.67940345
  entropy T*S    EENTRO =         0.21802691
  eigenvalues    EBANDS =    -56313.69011484
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1977.49395382 eV

  energy without entropy =    -1977.71198074  energy(sigma->0) =    -1977.56662946


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




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


    POTLOK:  cpu time    0.4181: real time    0.1101
    SETDIJ:  cpu time    0.3317: real time    0.0834
     EDDAV:  cpu time  125.4159: real time   31.6902
       DOS:  cpu time    0.0158: real time    0.0043
    CHARGE:  cpu time    1.6250: real time    0.4044
    MIXING:  cpu time    0.0389: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time  127.8457: real time   32.3023

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6818356E+00  (-0.4491958E+00)
 number of electron    3071.9998681 magnetization 
 augmentation part      922.8280993 magnetization 

 Broyden mixing:
  rms(total) = 0.26807E+01    rms(broyden)= 0.26804E+01
  rms(prec ) = 0.34863E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2594
  1.0576  0.2214  0.2214  0.1492  0.1492  0.1060  0.1060  0.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97322.20200431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15549.65391888
  PAW double counting   =    356925.58049253  -351454.17294661
  entropy T*S    EENTRO =         0.20040544
  eigenvalues    EBANDS =    -56358.11454825
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1976.81211824 eV

  energy without entropy =    -1977.01252368  energy(sigma->0) =    -1976.87892005


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




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


    POTLOK:  cpu time    0.5022: real time    0.1424
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  126.6334: real time   31.9971
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6405: real time    0.4102
    MIXING:  cpu time    0.0400: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time  129.1603: real time   32.6459

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3804613E+00  (-0.1861286E+00)
 number of electron    3071.9998681 magnetization 
 augmentation part      922.9164496 magnetization 

 Broyden mixing:
  rms(total) = 0.26236E+01    rms(broyden)= 0.26236E+01
  rms(prec ) = 0.33815E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3808
  0.9925  0.7707  0.7707  0.2590  0.2590  0.1355  0.1012  0.0647  0.0739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97311.65490685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15549.20869511
  PAW double counting   =    357314.73884971  -351817.41260328
  entropy T*S    EENTRO =         0.22489451
  eigenvalues    EBANDS =    -56393.77915019
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1976.43165691 eV

  energy without entropy =    -1976.65655142  energy(sigma->0) =    -1976.50662175


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




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


    POTLOK:  cpu time    0.3956: real time    0.1052
    SETDIJ:  cpu time    0.3330: real time    0.0840
     EDDAV:  cpu time  131.3973: real time   33.1802
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6158: real time    0.4041
    MIXING:  cpu time    0.0449: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  133.8040: real time   33.7892

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.2159251E+01  (-0.1316447E+01)
 number of electron    3071.9998677 magnetization 
 augmentation part      924.3794733 magnetization 

 Broyden mixing:
  rms(total) = 0.25125E+01    rms(broyden)= 0.25119E+01
  rms(prec ) = 0.40287E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4595
  1.3285  1.3285  0.8143  0.2855  0.2855  0.1849  0.1299  0.1008  0.0647  0.0720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97338.27280448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15550.88508199
  PAW double counting   =    359700.58375933  -354026.08973146
  entropy T*S    EENTRO =         0.12315627
  eigenvalues    EBANDS =    -56548.06293333
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1978.59090761 eV

  energy without entropy =    -1978.71406388  energy(sigma->0) =    -1978.63195970


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




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


    POTLOK:  cpu time    0.4064: real time    0.1069
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  147.2576: real time   37.1503
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6334: real time    0.4084
    MIXING:  cpu time    0.0517: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time  149.6930: real time   37.7658

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.8029400E+01  (-0.5368491E+01)
 number of electron    3071.9998678 magnetization 
 augmentation part      926.6770157 magnetization 

 Broyden mixing:
  rms(total) = 0.29156E+01    rms(broyden)= 0.29130E+01
  rms(prec ) = 0.67456E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5014
  1.7764  1.7764  0.6512  0.3210  0.3210  0.2224  0.1321  0.1008  0.0647  0.0788
  0.0706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97403.26994816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15554.61269073
  PAW double counting   =    362820.09386679  -356909.07051696
  entropy T*S    EENTRO =         0.11346904
  eigenvalues    EBANDS =    -56731.34243298
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1986.62030747 eV

  energy without entropy =    -1986.73377650  energy(sigma->0) =    -1986.65813048


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




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


    POTLOK:  cpu time    0.3999: real time    0.1055
    SETDIJ:  cpu time    0.3355: real time    0.0848
     EDDAV:  cpu time  139.2016: real time   35.1371
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6215: real time    0.4055
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  141.6235: real time   35.7492

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.6778742E+01  (-0.7538608E+01)
 number of electron    3071.9998638 magnetization 
 augmentation part      929.9858337 magnetization 

 Broyden mixing:
  rms(total) = 0.21194E+01    rms(broyden)= 0.21155E+01
  rms(prec ) = 0.40783E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5111
  2.3360  1.6160  0.5213  0.5213  0.2695  0.2695  0.1602  0.1363  0.1006  0.0730
  0.0648  0.0654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97525.59965958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15562.23584273
  PAW double counting   =    368751.84071550  -362391.62904888
  entropy T*S    EENTRO =         0.25010151
  eigenvalues    EBANDS =    -57059.18208125
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1979.84156590 eV

  energy without entropy =    -1980.09166741  energy(sigma->0) =    -1979.92493307


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




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


    POTLOK:  cpu time    0.4050: real time    0.1058
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  136.1379: real time   34.3689
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6250: real time    0.4066
    MIXING:  cpu time    0.0502: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time  138.5614: real time   34.9799

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.4482988E+01  (-0.4760570E+01)
 number of electron    3071.9998694 magnetization 
 augmentation part      931.1927482 magnetization 

 Broyden mixing:
  rms(total) = 0.15737E+01    rms(broyden)= 0.15700E+01
  rms(prec ) = 0.24686E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5043
  2.6419  1.4205  0.5824  0.5824  0.2825  0.2825  0.1852  0.1478  0.1264  0.1009
  0.0728  0.0646  0.0657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97573.80981756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15565.56027370
  PAW double counting   =    371748.74342369  -365167.55758944
  entropy T*S    EENTRO =         0.17259704
  eigenvalues    EBANDS =    -57230.71002918
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1975.35857768 eV

  energy without entropy =    -1975.53117472  energy(sigma->0) =    -1975.41611003


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




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


    POTLOK:  cpu time    0.4007: real time    0.1048
    SETDIJ:  cpu time    0.3346: real time    0.0846
     EDDAV:  cpu time  132.7281: real time   33.5218
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6191: real time    0.4048
    MIXING:  cpu time    0.0529: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time  135.1521: real time   34.1335

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.2907819E+01  (-0.1588931E+01)
 number of electron    3071.9998662 magnetization 
 augmentation part      931.0039840 magnetization 

 Broyden mixing:
  rms(total) = 0.91836E+00    rms(broyden)= 0.91683E+00
  rms(prec ) = 0.12006E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4850
  2.6678  1.3933  0.5905  0.5905  0.2925  0.2925  0.2028  0.2028  0.1268  0.1268
  0.1006  0.0727  0.0646  0.0654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97529.05677137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15563.59882587
  PAW double counting   =    372091.60880598  -365494.71410611
  entropy T*S    EENTRO =         0.19762753
  eigenvalues    EBANDS =    -57286.32770501
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1972.45075904 eV

  energy without entropy =    -1972.64838657  energy(sigma->0) =    -1972.51663488


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




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


    POTLOK:  cpu time    0.4087: real time    0.1070
    SETDIJ:  cpu time    0.3354: real time    0.0849
     EDDAV:  cpu time  122.9731: real time   31.0765
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6324: real time    0.4084
    MIXING:  cpu time    0.0583: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time  125.4249: real time   31.6956

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4628239E+00  (-0.3403769E+00)
 number of electron    3071.9998660 magnetization 
 augmentation part      930.2553418 magnetization 

 Broyden mixing:
  rms(total) = 0.64414E+00    rms(broyden)= 0.64367E+00
  rms(prec ) = 0.82521E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4896
  2.7005  1.4090  0.6274  0.6274  0.3743  0.3743  0.2484  0.2484  0.1719  0.1356
  0.1236  0.1008  0.0727  0.0646  0.0655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97514.80350543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15562.92367825
  PAW double counting   =    371880.97128905  -365301.43987341
  entropy T*S    EENTRO =         0.19101512
  eigenvalues    EBANDS =    -57282.07310278
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.98793512 eV

  energy without entropy =    -1972.17895024  energy(sigma->0) =    -1972.05160683


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




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


    POTLOK:  cpu time    0.4066: real time    0.1068
    SETDIJ:  cpu time    0.3369: real time    0.0853
     EDDAV:  cpu time  124.7361: real time   31.5312
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6295: real time    0.4047
    MIXING:  cpu time    0.0563: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time  127.1817: real time   32.1465

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1595878E-01  (-0.1199038E+00)
 number of electron    3071.9998670 magnetization 
 augmentation part      929.7755341 magnetization 

 Broyden mixing:
  rms(total) = 0.58615E+00    rms(broyden)= 0.58594E+00
  rms(prec ) = 0.75748E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5028
  2.7133  1.4553  0.7963  0.7963  0.4160  0.4160  0.2662  0.2662  0.1802  0.1802
  0.1316  0.1242  0.1008  0.0727  0.0646  0.0655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97527.41693962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15563.60853117
  PAW double counting   =    371700.06542339  -365129.09059081
  entropy T*S    EENTRO =         0.19771624
  eigenvalues    EBANDS =    -57261.57868078
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.97197634 eV

  energy without entropy =    -1972.16969258  energy(sigma->0) =    -1972.03788175


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




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


    POTLOK:  cpu time    0.4071: real time    0.1090
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  132.2701: real time   33.4108
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6321: real time    0.4081
    MIXING:  cpu time    0.0600: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time  134.7133: real time   34.0292

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.1105277E+00  (-0.9280271E-01)
 number of electron    3071.9998661 magnetization 
 augmentation part      929.4887858 magnetization 

 Broyden mixing:
  rms(total) = 0.49094E+00    rms(broyden)= 0.49071E+00
  rms(prec ) = 0.64957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5122
  2.6800  1.4933  0.9718  0.9718  0.4733  0.4733  0.2767  0.2767  0.1993  0.1993
  0.1008  0.1332  0.1332  0.1222  0.0727  0.0646  0.0655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97542.82130092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15564.46001538
  PAW double counting   =    371520.11604114  -364956.06846794
  entropy T*S    EENTRO =         0.19884181
  eigenvalues    EBANDS =    -57239.98914222
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.86144868 eV

  energy without entropy =    -1972.06029049  energy(sigma->0) =    -1971.92772928


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




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


    POTLOK:  cpu time    0.3866: real time    0.1031
    SETDIJ:  cpu time    0.3245: real time    0.0814
     EDDAV:  cpu time  129.2389: real time   32.6470
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6114: real time    0.4029
    MIXING:  cpu time    0.0629: real time    0.0157
    --------------------------------------------
      LOOP:  cpu time  131.6409: real time   33.2544

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.9552139E-01  (-0.8847342E-01)
 number of electron    3071.9998659 magnetization 
 augmentation part      929.0212800 magnetization 

 Broyden mixing:
  rms(total) = 0.37936E+00    rms(broyden)= 0.37911E+00
  rms(prec ) = 0.47275E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5320
  2.4271  1.6724  1.2166  1.2166  0.5822  0.5822  0.2835  0.2835  0.2259  0.2259
  0.1730  0.1008  0.1314  0.1294  0.1220  0.0727  0.0646  0.0655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97556.43086031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15565.19310774
  PAW double counting   =    371165.83991615  -364621.00905965
  entropy T*S    EENTRO =         0.19161727
  eigenvalues    EBANDS =    -57207.79321256
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.76592728 eV

  energy without entropy =    -1971.95754455  energy(sigma->0) =    -1971.82979971


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




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


    POTLOK:  cpu time    0.4000: real time    0.1050
    SETDIJ:  cpu time    0.3361: real time    0.0850
     EDDAV:  cpu time  129.1717: real time   32.6348
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6265: real time    0.4067
    MIXING:  cpu time    0.0651: real time    0.0163
    --------------------------------------------
      LOOP:  cpu time  131.6164: real time   33.2521

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.7023780E-01  (-0.6625783E-01)
 number of electron    3071.9998662 magnetization 
 augmentation part      928.4096880 magnetization 

 Broyden mixing:
  rms(total) = 0.21957E+00    rms(broyden)= 0.21930E+00
  rms(prec ) = 0.29228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5203
  2.3145  1.6914  1.2734  1.2734  0.6000  0.6000  0.2815  0.2815  0.2583  0.2583
  0.1968  0.1770  0.0727  0.0646  0.0655  0.1008  0.1316  0.1263  0.1190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97550.89865631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15564.94919213
  PAW double counting   =    370462.48984436  -363964.39621018
  entropy T*S    EENTRO =         0.19843995
  eigenvalues    EBANDS =    -57166.28086351
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.69568948 eV

  energy without entropy =    -1971.89412944  energy(sigma->0) =    -1971.76183613


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




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


    POTLOK:  cpu time    0.3955: real time    0.1051
    SETDIJ:  cpu time    0.3478: real time    0.0889
     EDDAV:  cpu time  124.5378: real time   31.4694
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6180: real time    0.4046
    MIXING:  cpu time    0.0735: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time  126.9894: real time   32.0907

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3349601E-01  (-0.2675608E-01)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.2863590 magnetization 

 Broyden mixing:
  rms(total) = 0.12067E+00    rms(broyden)= 0.12049E+00
  rms(prec ) = 0.16108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5276
  2.3706  1.4347  1.4347  1.3983  0.6349  0.6349  0.5350  0.2915  0.2915  0.2357
  0.2357  0.2023  0.1690  0.0727  0.0646  0.0655  0.1008  0.1315  0.1272  0.1203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97542.13679458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15564.53444985
  PAW double counting   =    370227.13751834  -363746.74947708
  entropy T*S    EENTRO =         0.19999339
  eigenvalues    EBANDS =    -57156.89044746
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.66219347 eV

  energy without entropy =    -1971.86218686  energy(sigma->0) =    -1971.72885793


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




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


    POTLOK:  cpu time    0.4060: real time    0.1064
    SETDIJ:  cpu time    0.3596: real time    0.0927
     EDDAV:  cpu time  134.3552: real time   33.9309
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6269: real time    0.4068
    MIXING:  cpu time    0.0705: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time  136.8357: real time   34.5589

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.5075090E-02  (-0.9178305E-02)
 number of electron    3071.9998663 magnetization 
 augmentation part      928.2863434 magnetization 

 Broyden mixing:
  rms(total) = 0.11074E+00    rms(broyden)= 0.11065E+00
  rms(prec ) = 0.15118E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  2.4067  1.5648  1.5648  1.2404  0.7396  0.7396  0.5533  0.2999  0.2999  0.2420
  0.2420  0.2023  0.1717  0.1717  0.0727  0.0646  0.0655  0.1008  0.1317  0.1266
  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97531.74764207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15564.04557372
  PAW double counting   =    370158.13337442  -363685.45906514
  entropy T*S    EENTRO =         0.20388967
  eigenvalues    EBANDS =    -57159.08596323
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.66726856 eV

  energy without entropy =    -1971.87115823  energy(sigma->0) =    -1971.73523178


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.4007: real time    0.1052
    SETDIJ:  cpu time    0.3308: real time    0.0832
     EDDAV:  cpu time  132.4627: real time   33.4573
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6506: real time    0.4133
    MIXING:  cpu time    0.0758: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time  134.9387: real time   34.0826

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.4580449E-02  (-0.5183976E-02)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.2725012 magnetization 

 Broyden mixing:
  rms(total) = 0.82659E-01    rms(broyden)= 0.82586E-01
  rms(prec ) = 0.11198E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  2.4033  1.6426  1.6426  1.2271  0.8074  0.8074  0.5571  0.3327  0.3327  0.2619
  0.2619  0.2051  0.2051  0.1735  0.0646  0.0655  0.0727  0.1008  0.1314  0.1272
  0.1202  0.1460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97522.91947087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15563.62811038
  PAW double counting   =    370104.07955183  -363637.72737202
  entropy T*S    EENTRO =         0.20521874
  eigenvalues    EBANDS =    -57161.17129025
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.66268811 eV

  energy without entropy =    -1971.86790686  energy(sigma->0) =    -1971.73109436


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.4033: real time    0.1059
    SETDIJ:  cpu time    0.3572: real time    0.0921
     EDDAV:  cpu time  128.0434: real time   32.3570
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6304: real time    0.4079
    MIXING:  cpu time    0.0776: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time  130.5283: real time   32.9863

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2027623E-02  (-0.3149092E-02)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.2615604 magnetization 

 Broyden mixing:
  rms(total) = 0.63869E-01    rms(broyden)= 0.63817E-01
  rms(prec ) = 0.83400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  2.2394  1.8968  1.8968  1.3849  0.9627  0.9627  0.5701  0.5701  0.2843  0.2843
  0.2604  0.2368  0.2168  0.1943  0.1692  0.0727  0.0646  0.0655  0.1008  0.1319
  0.1198  0.1266  0.1266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97516.28929759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15563.31637412
  PAW double counting   =    370052.05675758  -363591.10788031
  entropy T*S    EENTRO =         0.20359911
  eigenvalues    EBANDS =    -57162.08277747
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.66066049 eV

  energy without entropy =    -1971.86425960  energy(sigma->0) =    -1971.72852686


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.4023: real time    0.1056
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  125.6931: real time   31.7623
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6162: real time    0.4044
    MIXING:  cpu time    0.0813: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time  128.1359: real time   32.3786

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1050846E-02  (-0.1929770E-02)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.2293257 magnetization 

 Broyden mixing:
  rms(total) = 0.43373E-01    rms(broyden)= 0.43319E-01
  rms(prec ) = 0.53960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5607
  2.1756  1.9900  1.9900  1.4412  0.9934  0.9934  0.5766  0.5766  0.3030  0.3030
  0.2575  0.2575  0.2286  0.1969  0.1969  0.1700  0.0646  0.0655  0.0727  0.1008
  0.1315  0.1270  0.1199  0.1237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97506.11798123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15562.83642916
  PAW double counting   =    369929.86806521  -363480.02380362
  entropy T*S    EENTRO =         0.20584351
  eigenvalues    EBANDS =    -57160.67072675
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.65960965 eV

  energy without entropy =    -1971.86545315  energy(sigma->0) =    -1971.72822415


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3956: real time    0.1061
    SETDIJ:  cpu time    0.3330: real time    0.0828
     EDDAV:  cpu time  121.1582: real time   30.6279
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.0856: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time  123.6217: real time   31.2508

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1611158E-02  (-0.1006344E-02)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.1899601 magnetization 

 Broyden mixing:
  rms(total) = 0.23798E-01    rms(broyden)= 0.23752E-01
  rms(prec ) = 0.29697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5737
  2.2944  1.9801  1.9801  1.4571  1.0546  1.0546  0.6629  0.6629  0.5156  0.2878
  0.2762  0.2762  0.2529  0.2122  0.2122  0.1868  0.1693  0.0646  0.0655  0.0727
  0.1008  0.1317  0.1199  0.1266  0.1248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97503.76019370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15562.73163263
  PAW double counting   =    369880.05137400  -363434.29327323
  entropy T*S    EENTRO =         0.20569777
  eigenvalues    EBANDS =    -57158.83580004
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.65799849 eV

  energy without entropy =    -1971.86369626  energy(sigma->0) =    -1971.72656441


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.3982: real time    0.1043
    SETDIJ:  cpu time    0.3267: real time    0.0819
     EDDAV:  cpu time  124.5429: real time   31.4783
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6232: real time    0.4059
    MIXING:  cpu time    0.0864: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time  126.9939: real time   32.0961

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.9820960E-04  (-0.4496148E-03)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.1462185 magnetization 

 Broyden mixing:
  rms(total) = 0.21526E-01    rms(broyden)= 0.21505E-01
  rms(prec ) = 0.29390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5728
  2.4052  1.9497  1.9497  1.4070  1.1128  1.1128  0.7615  0.7615  0.5302  0.2783
  0.2783  0.2808  0.2808  0.2190  0.2190  0.0646  0.0655  0.0727  0.1857  0.1857
  0.1690  0.1008  0.1316  0.1199  0.1267  0.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97504.04888809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15562.75952411
  PAW double counting   =    369845.98998087  -363402.58326392
  entropy T*S    EENTRO =         0.20646145
  eigenvalues    EBANDS =    -57156.22447518
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.65809670 eV

  energy without entropy =    -1971.86455815  energy(sigma->0) =    -1971.72691718


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.3981: real time    0.1060
    SETDIJ:  cpu time    0.3325: real time    0.0839
     EDDAV:  cpu time  124.6030: real time   31.4896
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6325: real time    0.4085
    MIXING:  cpu time    0.0909: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time  127.0738: real time   32.1150

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4273166E-03  (-0.2483661E-03)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.1146068 magnetization 

 Broyden mixing:
  rms(total) = 0.13111E-01    rms(broyden)= 0.13092E-01
  rms(prec ) = 0.16349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  2.4032  2.0445  2.0445  1.2839  1.1234  1.1234  0.8511  0.8511  0.5520  0.4802
  0.2840  0.2840  0.2834  0.2385  0.2385  0.0646  0.0655  0.0727  0.1988  0.1988
  0.1008  0.1771  0.1693  0.1317  0.1199  0.1267  0.1246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97504.65483106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15562.79774176
  PAW double counting   =    369821.24276814  -363379.47496131
  entropy T*S    EENTRO =         0.20643339
  eigenvalues    EBANDS =    -57154.01738437
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.65766938 eV

  energy without entropy =    -1971.86410277  energy(sigma->0) =    -1971.72648051


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.3930: real time    0.1040
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  101.9795: real time   25.8274
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6085: real time    0.4047
    MIXING:  cpu time    0.0949: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time  104.4173: real time   26.4450

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.2624583E-06  (-0.1057110E-03)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.1082947 magnetization 

 Broyden mixing:
  rms(total) = 0.10792E-01    rms(broyden)= 0.10784E-01
  rms(prec ) = 0.14331E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  2.3730  2.3730  2.3842  1.2441  1.2441  1.0743  1.0743  0.7925  0.7925  0.5280
  0.2827  0.2827  0.2865  0.2463  0.2463  0.0646  0.0655  0.0727  0.2076  0.2076
  0.1008  0.1868  0.1688  0.1720  0.1316  0.1199  0.1267  0.1246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97504.82489044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15562.80643548
  PAW double counting   =    369820.51719701  -363378.79951827
  entropy T*S    EENTRO =         0.20671629
  eigenvalues    EBANDS =    -57153.80617379
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.65766964 eV

  energy without entropy =    -1971.86438593  energy(sigma->0) =    -1971.72657507


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.3959: real time    0.1032
    SETDIJ:  cpu time    0.3456: real time    0.0866
     EDDAV:  cpu time   96.4160: real time   24.4306
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   97.1758: real time   24.6247

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.8641923E-04  (-0.6102337E-04)
 number of electron    3071.9998664 magnetization 
 augmentation part      928.1082947 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =     14072.60152626
  Ewald energy   TEWEN  =   -289925.78949876
  -Hartree energ DENC   =    -97504.68533328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     15562.79766530
  PAW double counting   =    369824.95681865  -363383.02077474
  entropy T*S    EENTRO =         0.20637003
  eigenvalues    EBANDS =    -57154.15489325
  atomic energy  EATOM  =    406535.43053657
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1971.65758322 eV

  energy without entropy =    -1971.86395326  energy(sigma->0) =    -1971.72637323


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




 average (electrostatic) potential at core
  the test charge radii are     1.0397
  (the norm of the test charge is              1.0000)
       1 -73.0355       2 -72.8728       3 -72.8161       4 -72.7644       5 -72.9314
       6 -73.1074       7 -72.9753       8 -72.8990       9 -72.9747      10 -72.9563
      11 -73.0664      12 -72.9988      13 -73.0252      14 -73.0361      15 -73.0804
      16 -72.8212      17 -72.8872      18 -72.9040      19 -72.8502      20 -72.9465
      21 -72.8086      22 -72.8582      23 -72.7338      24 -73.0110      25 -73.0064
      26 -73.0092      27 -72.9332      28 -72.7990      29 -72.7453      30 -72.8428
      31 -72.6737      32 -72.8977      33 -72.9106      34 -73.0697      35 -72.9513
      36 -72.9700      37 -72.9257      38 -72.8387      39 -73.0011      40 -72.7320
      41 -72.9280      42 -72.9067      43 -72.8036      44 -72.8694      45 -73.0977
      46 -72.9777      47 -72.9562      48 -73.0115      49 -72.7809      50 -72.8966
      51 -73.0004      52 -73.0485      53 -72.9803      54 -73.1031      55 -72.7928
      56 -72.8735      57 -72.9857      58 -73.0063      59 -72.8630      60 -72.8305
      61 -72.9869      62 -72.8121      63 -72.9425      64 -72.9845      65 -72.8847
      66 -72.8657      67 -72.8328      68 -72.9316      69 -72.8443      70 -72.9448
      71 -72.7844      72 -72.9046      73 -72.8693      74 -72.8453      75 -72.7910
      76 -72.9011      77 -72.9292      78 -73.1382      79 -72.9891      80 -72.8572
      81 -72.8821      82 -72.8239      83 -72.9048      84 -72.8902      85 -72.9608
      86 -72.8310      87 -72.8265      88 -73.1346      89 -73.0454      90 -72.9722
      91 -72.7843      92 -72.7696      93 -72.8712      94 -72.9210      95 -72.8459
      96 -73.0369      97 -72.9460      98 -73.0489      99 -72.8619     100 -72.9168
     101 -72.8107     102 -72.8467     103 -72.9319     104 -72.9747     105 -72.7457
     106 -72.9833     107 -72.8407     108 -72.8926     109 -72.9871     110 -72.8169
     111 -72.9006     112 -72.6731     113 -72.8050     114 -72.7834     115 -72.8510
     116 -72.7821     117 -73.1271     118 -72.8806     119 -72.9396     120 -72.8522
     121 -72.9150     122 -72.6786     123 -72.9573     124 -73.0507     125 -72.7730
     126 -72.9396     127 -72.8956     128 -72.7744     129 -73.0379     130 -72.9867
     131 -72.9051     132 -72.9440     133 -73.0292     134 -72.8496     135 -72.7968
     136 -73.0331     137 -72.9323     138 -72.7979     139 -72.8049     140 -72.8676
     141 -72.8091     142 -72.8521     143 -72.7869     144 -72.8167     145 -72.7071
     146 -72.8953     147 -72.7733     148 -72.7577     149 -72.8679     150 -72.9971
     151 -72.8893     152 -72.9602     153 -72.9315     154 -72.7545     155 -72.8654
     156 -72.9060     157 -72.9009     158 -72.9098     159 -72.7951     160 -72.8274
     161 -72.8187     162 -72.8038     163 -72.8637     164 -72.7792     165 -72.9341
     166 -72.7794     167 -73.0058     168 -72.9431     169 -72.8799     170 -73.0951
     171 -73.1218     172 -72.8558     173 -72.7535     174 -72.7169     175 -72.9399
     176 -72.7090     177 -72.8917     178 -72.6688     179 -72.8619     180 -72.7724
     181 -73.0426     182 -72.7826     183 -73.0772     184 -73.0490     185 -72.9435
     186 -72.8853     187 -72.8460     188 -72.9095     189 -73.0255     190 -73.0563
     191 -72.9639     192 -72.7287     193 -72.8586     194 -72.8939     195 -73.0355
     196 -72.8746     197 -72.9972     198 -73.0091     199 -73.0075     200 -73.0211
     201 -72.9720     202 -73.0357     203 -72.9140     204 -72.7473     205 -72.8699
     206 -72.9058     207 -72.9538     208 -72.9187     209 -72.9684     210 -72.9033
     211 -72.9116     212 -72.9070     213 -72.7582     214 -72.8894     215 -73.0531
     216 -72.9254     217 -72.9053     218 -73.0222     219 -72.8843     220 -72.9148
     221 -72.6732     222 -72.8802     223 -72.7961     224 -72.7920     225 -72.9159
     226 -72.9501     227 -72.9263     228 -72.7945     229 -72.9523     230 -72.8850
     231 -73.1249     232 -72.8253     233 -72.8820     234 -72.9924     235 -72.8574
     236 -72.8908     237 -73.0958     238 -72.8812     239 -72.9213     240 -72.7416
     241 -72.8640     242 -72.8942     243 -72.8573     244 -72.8379     245 -72.8636
     246 -73.0080     247 -73.0364     248 -72.9007     249 -72.8528     250 -72.6273
     251 -72.9758     252 -72.8278     253 -72.9138     254 -72.9319     255 -72.7645
     256 -73.0386
 
 
 
 E-fermi :   7.8040     XC(G=0): -11.2873     alpha+bet :-15.5320


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
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   1683       8.4717     -0.00002
   1684       8.4725     -0.00002
   1685       8.4762     -0.00002
   1686       8.4787     -0.00002
   1687       8.4813     -0.00002
   1688       8.4865     -0.00002
   1689       8.4896     -0.00001
   1690       8.4974     -0.00001
   1691       8.4996     -0.00001
   1692       8.5030     -0.00001
   1693       8.5070     -0.00001
   1694       8.5117     -0.00001
   1695       8.5172     -0.00001
   1696       8.5213     -0.00000
   1697       8.5250     -0.00000
   1698       8.5281     -0.00000
   1699       8.5298     -0.00000
   1700       8.5350     -0.00000
   1701       8.5426     -0.00000
   1702       8.5466     -0.00000
   1703       8.5513     -0.00000
   1704       8.5536     -0.00000
   1705       8.5575     -0.00000
   1706       8.5581     -0.00000
   1707       8.5637     -0.00000
   1708       8.5662     -0.00000
   1709       8.5746     -0.00000
   1710       8.5783     -0.00000
   1711       8.5801     -0.00000
   1712       8.5855     -0.00000
   1713       8.5872     -0.00000
   1714       8.5923     -0.00000
   1715       8.5940     -0.00000
   1716       8.6025     -0.00000
   1717       8.6061     -0.00000
   1718       8.6110     -0.00000
   1719       8.6139     -0.00000
   1720       8.6152     -0.00000
   1721       8.6195     -0.00000
   1722       8.6215     -0.00000
   1723       8.6288     -0.00000
   1724       8.6329     -0.00000
   1725       8.6354     -0.00000
   1726       8.6391     -0.00000
   1727       8.6421     -0.00000
   1728       8.6456     -0.00000
   1729       8.6508     -0.00000
   1730       8.6573     -0.00000
   1731       8.6617     -0.00000
   1732       8.6661     -0.00000
   1733       8.6701     -0.00000
   1734       8.6776     -0.00000
   1735       8.6789     -0.00000
   1736       8.6823     -0.00000
   1737       8.6868     -0.00000
   1738       8.6899     -0.00000
   1739       8.6967     -0.00000
   1740       8.6979     -0.00000
   1741       8.7046     -0.00000
   1742       8.7067     -0.00000
   1743       8.7121     -0.00000
   1744       8.7145     -0.00000
   1745       8.7208     -0.00000
   1746       8.7302     -0.00000
   1747       8.7323     -0.00000
   1748       8.7342     -0.00000
   1749       8.7409     -0.00000
   1750       8.7432     -0.00000
   1751       8.7467     -0.00000
   1752       8.7524     -0.00000
   1753       8.7537     -0.00000
   1754       8.7587     -0.00000
   1755       8.7600     -0.00000
   1756       8.7641     -0.00000
   1757       8.7687     -0.00000
   1758       8.7711     -0.00000
   1759       8.7773     -0.00000
   1760       8.7800     -0.00000
   1761       8.7859     -0.00000
   1762       8.7893     -0.00000
   1763       8.7922     -0.00000
   1764       8.7959     -0.00000
   1765       8.8007     -0.00000
   1766       8.8055     -0.00000
   1767       8.8086     -0.00000
   1768       8.8108     -0.00000
   1769       8.8201     -0.00000
   1770       8.8253     -0.00000
   1771       8.8313     -0.00000
   1772       8.8326     -0.00000
   1773       8.8384     -0.00000
   1774       8.8439     -0.00000
   1775       8.8463     -0.00000
   1776       8.8496     -0.00000
   1777       8.8530     -0.00000
   1778       8.8561     -0.00000
   1779       8.8590     -0.00000
   1780       8.8629     -0.00000
   1781       8.8681     -0.00000
   1782       8.8747     -0.00000
   1783       8.8754     -0.00000
   1784       8.8774     -0.00000
   1785       8.8816     -0.00000
   1786       8.8896     -0.00000
   1787       8.8924     -0.00000
   1788       8.8963     -0.00000
   1789       8.9014     -0.00000
   1790       8.9043     -0.00000
   1791       8.9101     -0.00000
   1792       8.9124     -0.00000
   1793       8.9155     -0.00000
   1794       8.9178     -0.00000
   1795       8.9268     -0.00000
   1796       8.9281     -0.00000
   1797       8.9346     -0.00000
   1798       8.9367     -0.00000
   1799       8.9390     -0.00000
   1800       8.9441     -0.00000
   1801       8.9457     -0.00000
   1802       8.9503     -0.00000
   1803       8.9529     -0.00000
   1804       8.9597     -0.00000
   1805       8.9612     -0.00000
   1806       8.9671     -0.00000
   1807       8.9757     -0.00000
   1808       8.9775     -0.00000
   1809       8.9845     -0.00000
   1810       8.9850     -0.00000
   1811       8.9945     -0.00000
   1812       8.9960     -0.00000
   1813       9.0050     -0.00000
   1814       9.0074     -0.00000
   1815       9.0122     -0.00000
   1816       9.0151     -0.00000
   1817       9.0194     -0.00000
   1818       9.0229     -0.00000
   1819       9.0263     -0.00000
   1820       9.0313     -0.00000
   1821       9.0346     -0.00000
   1822       9.0374     -0.00000
   1823       9.0430     -0.00000
   1824       9.0442     -0.00000
   1825       9.0481     -0.00000
   1826       9.0520     -0.00000
   1827       9.0588     -0.00000
   1828       9.0619     -0.00000
   1829       9.0669     -0.00000
   1830       9.0739     -0.00000
   1831       9.0785     -0.00000
   1832       9.0849     -0.00000
   1833       9.0857     -0.00000
   1834       9.0912     -0.00000
   1835       9.0979     -0.00000
   1836       9.1000     -0.00000
   1837       9.1059     -0.00000
   1838       9.1068     -0.00000
   1839       9.1136     -0.00000
   1840       9.1163     -0.00000
   1841       9.1236     -0.00000
   1842       9.1266     -0.00000
   1843       9.1295     -0.00000
   1844       9.1362     -0.00000
   1845       9.1383     -0.00000
   1846       9.1431     -0.00000
   1847       9.1471     -0.00000
   1848       9.1503     -0.00000
   1849       9.1578     -0.00000
   1850       9.1621     -0.00000
   1851       9.1661     -0.00000
   1852       9.1734     -0.00000
   1853       9.1806     -0.00000
   1854       9.1889     -0.00000
   1855       9.1964     -0.00000
   1856       9.2036     -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
 -3.950 -19.666  -0.004   0.003   0.002   0.004  -0.003  -0.004
-19.666   7.692  -0.000   0.001   0.004  -0.001   0.000   0.000
 -0.004  -0.000 -22.894  -0.002   0.000   7.377   0.001  -0.000
  0.003   0.001  -0.002 -22.919  -0.006   0.001   7.393   0.004
  0.002   0.004   0.000  -0.006 -22.866  -0.000   0.004   7.359
  0.004  -0.001   7.377   0.001  -0.000   6.462  -0.000  -0.000
 -0.003   0.000   0.001   7.393   0.004  -0.000   6.455  -0.002
 -0.004   0.000  -0.000   0.004   7.359  -0.000  -0.002   6.472
 -0.001   0.001   0.004  -0.000   0.001  -0.002   0.000   0.001
 -0.001  -0.000   0.002  -0.003  -0.000  -0.002   0.002   0.000
 -0.017  -0.002   0.001   0.002  -0.003  -0.001  -0.002   0.002
 -0.004  -0.000  -0.000   0.002   0.003   0.000  -0.001  -0.002
  0.010   0.001   0.006   0.001   0.003  -0.003  -0.000  -0.002
 -0.001   0.001   0.005  -0.000   0.001  -0.003   0.000   0.001
 -0.001  -0.001   0.003  -0.004  -0.000  -0.002   0.003   0.000
 -0.022  -0.002   0.002   0.002  -0.003  -0.001  -0.002   0.002
 -0.005  -0.000  -0.000   0.003   0.004   0.000  -0.001  -0.003
  0.013   0.002   0.008   0.001   0.003  -0.004  -0.000  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.997  -0.038  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000  -0.008  -0.004   0.009  -0.000  -0.000   0.008
 -0.038   1.550  -0.001  -0.001  -0.003  -0.007  -0.011   0.024   0.032   0.002  -0.018   0.012   0.041  -0.004  -0.005   0.012
 -0.000  -0.001   1.978   0.000  -0.000  -0.043   0.000   0.000  -0.002  -0.003   0.004   0.002   0.001   0.001   0.003  -0.003
 -0.000  -0.001   0.000   1.979  -0.000   0.000  -0.043  -0.000   0.002  -0.000  -0.003   0.003  -0.001  -0.002   0.001   0.002
 -0.000  -0.003  -0.000  -0.000   1.979   0.000  -0.000  -0.041  -0.006   0.002   0.003  -0.006  -0.001   0.005  -0.002  -0.002
 -0.000  -0.007  -0.043   0.000   0.000   0.109  -0.001   0.001   0.006  -0.015  -0.017  -0.006  -0.070  -0.007   0.009   0.006
 -0.000  -0.011   0.000  -0.043  -0.000  -0.001   0.097   0.002  -0.002  -0.008   0.005   0.012  -0.008  -0.002   0.004   0.000
 -0.001   0.024   0.000  -0.000  -0.041   0.001   0.002   0.109  -0.060   0.002  -0.017  -0.029   0.031   0.017  -0.002   0.009
  0.001   0.032  -0.002   0.002  -0.006   0.006  -0.002  -0.060   1.935  -0.021  -0.008   0.027  -0.035  -0.798  -0.005  -0.003
  0.000   0.002  -0.003  -0.000   0.002  -0.015  -0.008   0.002  -0.021   1.550  -0.019  -0.040   0.001  -0.004  -0.663   0.007
 -0.008  -0.018   0.004  -0.003   0.003  -0.017   0.005  -0.017  -0.008  -0.019   1.805  -0.011  -0.023  -0.003   0.007  -0.704
 -0.004   0.012   0.002   0.003  -0.006  -0.006   0.012  -0.029   0.027  -0.040  -0.011   1.716   0.042  -0.006   0.018  -0.006
  0.009   0.041   0.001  -0.001  -0.001  -0.070  -0.008   0.031  -0.035   0.001  -0.023   0.042   1.801   0.029   0.008   0.000
 -0.000  -0.004   0.001  -0.002   0.005  -0.007  -0.002   0.017  -0.798  -0.004  -0.003  -0.006   0.029   0.343   0.007   0.003
 -0.000  -0.005   0.003   0.001  -0.002   0.009   0.004  -0.002  -0.005  -0.663   0.007   0.018   0.008   0.007   0.294  -0.003
  0.008   0.012  -0.003   0.002  -0.002   0.006   0.000   0.009  -0.003   0.007  -0.704  -0.006   0.000   0.003  -0.003   0.290
  0.003  -0.019  -0.002  -0.003   0.004  -0.000  -0.004   0.014  -0.006   0.018  -0.006  -0.733  -0.019   0.001  -0.008   0.006
 -0.008  -0.008  -0.001   0.001  -0.000   0.022   0.003  -0.012   0.029   0.008   0.001  -0.019  -0.735  -0.016  -0.006   0.002


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


    CHARGE:  cpu time    1.5687: real time    0.3934
    FORLOC:  cpu time    0.5512: real time    0.1378
    FORNL :  cpu time    8.8508: real time    2.2136
    FORCOR:  cpu time    1.1383: real time    0.2851
    FORHAR:  cpu time    0.6161: real time    0.1541
    MIXING:  cpu time    0.0928: real time    0.0233
    OFIELD:  cpu time    0.0037: real time    0.0011

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      274.61
  volume of cell :     4630.03
      direct lattice vectors                 reciprocal lattice vectors
    11.898500000  0.000000000  0.000000000     0.084044207  0.000000000  0.000000000
     0.000000000 20.608800000  0.000000000     0.000000000  0.048522961  0.000000000
     0.000000000  0.000000000 18.881600000     0.000000000  0.000000000  0.052961613

  length of vectors
    11.898500000 20.608800000 18.881600000     0.084044207  0.048522961  0.052961613


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E+02 0.180E+01 -.901E+02   -.531E+02 -.181E+01 0.902E+02   -.102E+01 0.173E+00 0.394E-01   0.698E-02 -.676E-01 -.684E-03
   0.793E+02 -.111E+03 0.183E+02   -.803E+02 0.112E+03 -.205E+02   0.127E+00 -.912E-01 0.128E+01   -.575E-01 -.933E-01 -.448E-01
   0.760E+02 0.529E+02 -.901E+02   -.766E+02 -.534E+02 0.893E+02   0.576E-01 0.561E+00 0.710E+00   -.423E-01 -.701E-01 0.413E-01
   -.759E+02 -.379E+02 -.322E+02   0.763E+02 0.392E+02 0.341E+02   0.264E+00 -.707E+00 -.110E+01   -.256E-01 -.744E-01 -.882E-01
   0.225E+02 0.372E+02 0.259E+02   -.222E+02 -.381E+02 -.251E+02   -.954E-01 0.606E+00 -.533E+00   0.258E-01 -.466E-01 -.112E-01
   -.187E+02 0.661E+02 -.282E+01   0.194E+02 -.650E+02 0.324E+01   -.301E+00 -.787E+00 -.403E+00   -.410E-01 -.605E-02 0.597E-02
   -.814E+01 0.638E+02 0.858E+02   0.836E+01 -.645E+02 -.869E+02   0.224E+00 0.540E+00 0.644E+00   -.402E-01 -.199E-01 -.122E-01
   0.105E+03 -.885E+02 0.331E+02   -.105E+03 0.903E+02 -.342E+02   -.674E+00 -.220E+00 0.436E+00   0.252E-01 -.546E-01 -.100E-02
   0.653E+02 -.240E+02 -.235E+02   -.648E+02 0.240E+02 0.237E+02   -.926E+00 0.777E-01 0.166E+00   -.325E-03 -.532E-01 0.766E-01
   0.566E+02 0.399E+02 -.125E+02   -.575E+02 -.396E+02 0.131E+02   -.334E+00 -.429E+00 -.234E+00   -.503E-01 0.854E-03 -.127E-01
   -.121E+01 0.635E+02 -.792E+02   0.108E+01 -.637E+02 0.799E+02   0.142E+00 0.135E+00 -.215E+00   -.552E-01 -.409E-01 0.211E-01
   0.306E+02 0.121E+01 -.162E+02   -.306E+02 -.888E+00 0.165E+02   -.606E-01 -.132E+00 0.178E+00   0.863E-02 -.379E-01 -.220E-01
   0.108E+02 -.126E+02 0.436E+02   -.110E+02 0.122E+02 -.438E+02   -.478E+00 -.661E-01 -.890E-01   0.137E-01 -.105E+00 -.608E-01
   0.105E+02 -.611E+02 0.374E+02   -.108E+02 0.620E+02 -.363E+02   -.303E+00 -.448E+00 -.828E+00   -.788E-01 -.749E-01 0.463E-01
   0.743E+01 0.171E+02 0.628E+02   -.693E+01 -.180E+02 -.628E+02   -.240E+00 0.545E+00 0.766E-01   -.470E-01 -.104E+00 -.563E-01
   -.952E+02 -.664E+02 0.447E+02   0.956E+02 0.660E+02 -.454E+02   0.676E+00 0.802E+00 0.483E+00   -.350E-01 -.844E-01 0.922E-01
   0.369E+01 0.626E+02 -.124E+03   -.387E+01 -.630E+02 0.126E+03   0.122E+00 0.113E+00 -.769E+00   -.324E-01 -.248E-01 0.408E-01
   0.665E+02 0.179E+02 -.834E+02   -.669E+02 -.186E+02 0.829E+02   -.289E+00 0.282E+00 0.728E+00   -.267E-01 0.496E-01 -.614E-01
   0.518E+02 -.705E+00 0.192E+02   -.525E+02 0.154E+01 -.206E+02   0.281E-01 -.297E+00 0.381E+00   -.342E-01 0.302E-01 -.792E-02
   0.932E+02 0.944E+02 -.718E+01   -.931E+02 -.944E+02 0.783E+01   -.358E+00 -.188E+00 -.416E+00   -.530E-01 -.518E-01 -.303E-01
   -.722E+02 0.124E+03 0.751E+01   0.732E+02 -.126E+03 -.695E+01   -.166E+00 0.653E+00 -.527E+00   -.310E-01 -.306E-01 -.117E-01
   0.460E+02 0.874E+02 0.292E+02   -.459E+02 -.881E+02 -.293E+02   0.233E-02 -.109E+00 -.126E+00   -.262E-01 -.400E-01 0.306E-01
   0.425E+02 -.778E+01 -.920E+02   -.426E+02 0.778E+01 0.919E+02   -.335E+00 0.159E+00 0.669E+00   -.801E-02 -.274E-01 -.120E-02
   -.335E+02 0.601E+02 -.382E+02   0.339E+02 -.590E+02 0.390E+02   0.290E+00 -.645E+00 -.630E+00   -.533E-01 -.547E-01 0.470E-01
   -.446E+02 -.276E+01 -.881E+01   0.447E+02 0.334E+01 0.850E+01   0.548E+00 0.119E+00 0.633E-01   -.401E-01 -.243E-01 0.242E-01
   0.429E+02 -.372E+02 0.178E+02   -.429E+02 0.378E+02 -.179E+02   0.347E-01 -.370E-01 -.136E+00   -.566E-01 -.456E-01 0.422E-02
   0.409E+02 0.967E+02 -.307E+02   -.415E+02 -.975E+02 0.319E+02   0.618E-01 -.167E-01 -.595E+00   -.540E-01 -.922E-02 0.366E-01
   -.368E+02 0.361E+02 -.260E+02   0.375E+02 -.355E+02 0.264E+02   0.101E+00 -.629E+00 -.185E+00   -.765E-01 -.322E-01 -.324E-01
   0.100E+02 0.148E+03 0.145E+03   -.107E+02 -.149E+03 -.145E+03   -.439E-01 -.215E+00 -.621E+00   -.144E-01 -.182E-01 -.523E-01
   -.943E+02 -.591E+02 0.114E+03   0.949E+02 0.592E+02 -.113E+03   0.677E-01 0.355E+00 -.875E+00   -.105E+00 -.102E-01 0.341E-01
   -.786E+02 -.173E+03 0.730E+02   0.800E+02 0.176E+03 -.731E+02   -.239E+00 -.112E+01 -.333E-01   -.912E-01 0.480E-01 -.284E-01
   -.115E+03 0.119E+03 0.169E+02   0.117E+03 -.119E+03 -.177E+02   -.695E+00 -.429E+00 0.529E+00   -.910E-01 -.352E-01 0.992E-02
   -.803E+02 0.611E+02 0.502E+02   0.806E+02 -.619E+02 -.513E+02   0.542E+00 -.286E+00 0.697E+00   0.308E-02 0.453E-01 -.318E-01
   -.571E+02 -.255E+02 -.279E+02   0.567E+02 0.256E+02 0.276E+02   0.371E+00 0.221E+00 0.753E+00   0.263E-02 0.460E-01 -.638E-01
   0.381E+02 -.257E+02 0.283E+02   -.381E+02 0.261E+02 -.268E+02   -.201E+00 -.944E-01 -.982E+00   -.250E-02 0.651E-01 -.426E-01
   -.288E+02 -.761E+02 0.140E+02   0.295E+02 0.762E+02 -.140E+02   -.203E+00 0.173E+00 -.381E-01   -.186E-01 0.525E-01 -.556E-01
   0.173E+02 -.124E+03 -.190E+02   -.176E+02 0.125E+03 0.188E+02   -.168E+00 -.845E-01 0.149E-01   0.599E-01 0.184E-01 -.258E-02
   -.653E+01 -.164E+03 -.127E+03   0.629E+01 0.165E+03 0.127E+03   0.242E+00 0.288E+00 -.268E+00   -.262E-01 0.399E-01 -.157E-01
   0.912E+02 0.363E+00 0.941E+02   -.917E+02 -.677E+00 -.939E+02   -.313E+00 -.267E+00 -.962E+00   0.191E-01 0.523E-01 -.278E-01
   -.629E+02 -.136E+02 -.451E+02   0.628E+02 0.128E+02 0.450E+02   0.479E+00 0.197E+00 0.158E+00   -.132E-01 0.128E-01 0.698E-02
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 -----------------------------------------------------------------------------------------------
   -.590E+00 0.180E+01 0.160E+01   -.963E-11 -.868E-11 0.142E-12   0.622E+00 -.188E+01 -.169E+01   0.196E-01 -.932E-02 0.292E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.33395     19.55618      1.15203        -0.070131      0.092537      0.156981
     10.56876      0.60344     17.92035        -0.931587      1.229245     -1.023902
      0.07326      1.65320      1.23649        -0.560944      0.022156      0.015463
     11.76036     18.69558     17.56472         0.596232      0.481708      0.635218
      1.57439     19.78709      5.90257         0.137955     -0.375653      0.248646
     10.38555      0.65592      3.46595         0.304028      0.295708      0.027110
      0.06213      1.83237      5.92085         0.400942     -0.193538     -0.474910
      0.25668     18.32506      3.70742        -0.695922      1.479957     -0.632724
      1.41939     19.66322     10.52800        -0.492105      0.046100      0.376994
     10.70081      0.82502      8.13770        -1.229316     -0.085178      0.349909
      0.05976      1.80108     10.39798        -0.039961     -0.084358      0.597774
      0.11057     18.77054      8.17415        -0.092078      0.155694      0.392641
      1.53889     19.91481     15.37902        -0.668507     -0.611317     -0.311414
     10.51449      0.82969     12.80219        -0.690627      0.332015      0.293660
     11.86105      1.77747     15.27669         0.216777     -0.477891      0.079673
     11.61632     18.94330     12.97707         1.077564      0.265001     -0.066567
      1.47367      4.29527      0.88345        -0.096656     -0.306964      1.430990
     10.51114      6.13862     17.82715        -0.692275     -0.411748      0.130544
      0.17379      6.72920      1.28557        -0.727813      0.563241     -0.952123
      0.04155      3.37646     17.58240        -0.346828     -0.216134      0.202382
      1.41745      4.59318      5.81360         0.772735     -1.232506      0.015407
     10.46870      6.17531      3.58423         0.049319     -0.765715     -0.174095
      0.13314      6.94880      5.84175        -0.406947      0.129109      0.612768
     11.81042      3.28137      3.36918         0.580056      0.348680      0.308250
      1.38091      4.19992     10.67838         0.594383      0.673080     -0.223084
     10.49400      5.91837      8.19308        -0.024954      0.530750     -0.187740
      0.24852      7.11840     10.49843        -0.611905     -0.847285      0.622766
     11.83961      3.51109      8.12406         0.714204     -0.106302      0.261504
      1.65417      4.46410     15.42156        -0.709542     -1.509120     -0.768689
     10.31802      6.01878     12.95863         0.552955      0.374803     -0.215169
     11.70931      6.56378     15.37284         1.013769      2.165062     -0.156256
     11.61330      3.54212     12.97840         1.584096     -0.211674     -0.175666
      1.32945      9.52468      1.29130         0.899859     -0.987374     -0.488723
     10.33568     11.06283     17.64994        -0.065335      0.274325      0.309905
     11.85984     11.90325      0.96350        -0.160988      0.345072      0.412469
     11.87141      8.47744     17.68396         0.485659      0.351060     -0.171530
      1.62593      9.28157      6.04820        -0.465626      1.161425     -0.154433
     10.38355     10.83994      3.31409        -0.018506      1.242911      0.121929
      0.04136     12.02936      6.01774        -0.837831     -0.528480     -0.777274
     11.82031      8.60229      3.51889         0.381056     -0.580923      0.058362
      1.67308      9.64355     10.80072        -0.697736      0.649881     -0.479039
     10.65446     10.93717      8.40768        -0.949404      0.854181     -0.521134
      0.06272     12.14887     10.66392         0.083978     -0.240071      0.472748
      0.07706      8.61895      8.33286         0.411379     -0.269367     -0.109715
      1.41162      9.36173     15.34315         0.679153      0.319864      0.091160
     10.41035     11.29511     12.97940        -0.180785     -0.184772      0.298827
     11.78916     12.01644     15.27570         0.314615     -0.155444      1.126879
      0.23986      8.50387     12.93959        -0.622595     -0.020137      0.467346
      1.32917     14.33744      1.16346         0.624586      0.436769     -0.690930
     10.19733     16.44099     17.78875         0.359452     -1.163808      0.091744
      0.14304     16.84594      1.08061        -0.695607      0.673673      0.854441
     11.74963     13.89414     17.53346         0.407049     -0.613497      0.664088
      1.33818     14.41978      5.86515         0.615420      0.021511      0.444380
     10.43244     16.06672      3.67298         0.144185      0.139056     -0.303111
      0.28246     16.99950      5.97480        -1.055596      0.055649     -0.350085
      0.01115     13.67654      3.32306        -0.528679     -0.592547      0.965639
      1.27433     14.76611     10.62023         0.646165     -0.044969      0.267018
     10.67983     16.25385      8.38821        -0.161266     -0.253373      0.058957
     11.63697     17.16179     10.76794         0.408863      0.556456     -0.202877
     11.81825     13.55842      8.41971         0.489080      0.753922     -0.546764
      1.56214     14.61542     15.32959        -0.226181      0.472213      0.007222
      9.98541     16.62530     13.19462         1.244123     -1.631148     -0.978988
     11.81262     17.21331     15.42556         0.135176     -0.802914     -0.409693
     11.73387     13.86964     13.25346         0.057557      0.258924     -0.871410
      4.14277     19.95039      1.17759         1.012265     -0.641069     -0.323393
      1.31868      0.84208     17.82460         1.180521     -0.287607     -0.393657
      2.76789      1.64589      1.30887         0.301569      0.276065      0.024183
      2.81113     18.69360     17.71772         1.088276      1.186343     -0.560699
      4.52266     20.07011      5.94912        -0.090581     -1.470170      0.394983
      1.48860      0.48840      3.65732        -0.399900      0.482907     -0.495012
      3.01270      1.88396      5.95614        -0.321302     -0.672136     -1.219255
      3.09280     18.62547      3.43133        -0.069444      0.350432      0.430791
      4.25423     19.96618     10.56845         0.685380     -0.323189     -0.338220
      1.72480      0.66171      8.26864         0.058812      0.350815     -0.021192
      3.23697      1.80197     10.46924        -1.251291      0.153280      0.720869
      3.17545     18.83023      8.18322         0.160652      0.014602     -0.234597
      4.40049     19.67306     15.12859        -0.263628      0.577248      0.839696
      1.57884      0.92725     12.93060        -0.255934      0.186902     -0.357043
      2.95308      1.66388     15.42784        -0.225809      0.902981     -0.515899
      2.84365     18.88762     12.82711         0.353968      0.587709      0.255117
      4.59758      4.24965      1.20613        -0.770907      0.262974     -0.033727
      1.46918      5.89828     17.59361         0.270293      0.655810      0.611447
      2.97890      6.74385      1.26349        -0.270698      0.287393     -0.204023
      2.90327      3.37684     17.63803         0.558269     -0.130987      0.365948
      4.42320      4.37981      5.98919        -0.513679      0.015777     -0.278333
      1.45713      6.06239      3.50881         0.169394     -0.087739      0.156793
      2.94016      6.99730      5.95883         0.911773     -0.579577      0.185546
      2.87893      3.56591      3.35691         0.129208     -0.502971      0.424983
      4.64651      4.32749     10.56690        -0.823076      0.900383      0.420506
      1.72692      5.90796      8.40483        -0.857591      0.326809     -0.245726
      2.96380      6.93169     10.94865        -0.067665     -1.241164     -0.509314
      2.81835      3.13978      8.09578         0.220800      1.688564      0.722232
      4.39966      4.46460     15.58632         0.523285     -0.651968     -0.653390
      1.49505      5.90394     13.20854         0.054715      0.440892     -0.819610
      3.13250      6.97502     15.58278        -0.511429     -0.127073     -1.371796
      2.92869      3.53332     12.86752         0.548744     -0.375071      0.334791
      4.69055      9.14949      1.01862        -0.587516      0.415599      0.206487
      1.67769     11.06546     17.79160        -0.938817      0.235845     -0.754275
      3.10953     11.86015      1.24479        -0.445539     -0.377611     -0.801844
      2.91562      8.42032     17.73270         0.061893      0.706728      0.803040
      4.49647      9.51615      5.81398        -0.331236      0.113529      0.274592
      1.26545     11.06145      3.44576         0.799431      0.802798      0.542191
      3.02698     11.97739      5.84206        -0.300804     -0.046236      0.362872
      3.09989      8.66732      3.63702        -0.914198     -0.428828     -0.738741
      4.54998      9.54421     10.78400         0.532604      1.634845     -0.922089
      1.55347     11.25537      8.11512         0.590511     -0.276540      0.961189
      2.92380     12.35019     10.79356         0.341580     -0.738423     -1.505343
      3.07818      8.54691      8.63211        -0.605033      0.235292     -0.922948
      4.36409      9.58348     15.47818         0.124393     -0.126698     -0.122617
      1.32677     11.51928     13.03240         0.207080     -1.196452     -0.092308
      2.90383     12.08478     15.25305        -0.155565      0.144377      1.172748
      3.14635      8.63711     12.85065        -0.824384      0.031068      1.938945
      4.46321     14.63808      1.20060        -0.598892     -0.250549     -0.305944
      1.54980     16.23768     17.71287        -0.562300     -0.514582     -0.352331
      3.10305     17.20385      0.94908        -0.648885     -0.685408      1.024965
      2.90374     13.74360     17.88435        -0.736931     -1.676132     -0.533245
      4.47367     14.47385      5.87241         0.089136      0.775514     -0.067598
      1.71022     15.99731      3.50568         0.006065      0.133678     -0.351507
      3.08843     17.09788      5.85594         0.571708      0.035037     -0.716467
      2.93001     13.45286      3.41770        -0.165780      0.930097      0.677740
      4.42428     14.77373     10.58465         0.386513      0.218772      0.197532
      1.84793     16.46821      8.06093        -0.595565     -0.822688      1.185949
      2.94802     17.16399     10.59005        -0.160558      0.342282     -0.147187
      3.04031     13.87904      8.29901        -0.203590     -0.436197     -0.269908
      4.31665     14.61483     15.33190         0.681846     -0.401961     -0.199844
      1.30337     16.66142     12.99254        -0.017194     -1.429663     -0.069004
      2.84207     17.32818     15.34222         0.096155     -0.165771     -0.156249
      3.05298     13.72872     12.93672        -0.831188      1.350955      0.517338
      7.51139     19.67594      1.17544         0.100277      0.774588      0.336797
      4.44429      1.04006     17.63896        -0.217956     -0.914869      0.281377
      5.62792      1.82797      1.30811         0.549566     -1.387071     -0.115758
      5.90081     19.05680     17.89331        -0.550755     -0.332111     -0.597520
      7.50793     19.89481      5.81593         0.323100     -0.470834      0.244683
      4.35669      0.62953      3.65689         0.258906      0.670551     -0.590137
      5.88347      1.74595      5.89483         0.531637      0.710868      0.248983
      5.99884     18.84182      3.43056        -0.153016     -0.049780      0.032552
      7.44056     20.05006     10.78067        -0.168166     -0.280047     -0.682483
      4.68296      1.02287      8.26429        -0.227846     -0.643591     -0.168486
      6.02221      1.88356     10.63121         0.411292     -0.166320     -0.093753
      6.43681     18.54631      8.23697        -1.030123      1.227722     -0.369674
      7.19427     19.96837     15.32578        -0.065847     -0.603002      0.132356
      4.58671      1.02626     12.86052        -0.491452     -0.549693      0.817178
      5.97090      1.95219     15.57941         0.156164     -0.794115     -1.268194
      5.76632     19.14921     12.81664         0.186429     -0.599742      0.568661
      7.28404      4.02778      1.25025         0.242231      1.196603     -0.308778
      4.50401      6.04362     17.84207        -0.110077      0.057587     -0.409587
      6.05189      6.84452      1.00974         0.161262     -0.596049      0.796432
      6.18016      3.43418     17.62726        -0.693904      0.710721      0.681690
      7.28797      4.32540      6.00646         0.891046      0.137297     -0.417108
      4.46889      6.11642      3.46967        -0.019068     -0.317637      0.518000
      5.90849      6.71505      5.87653         0.079192      0.868724      0.215810
      5.91401      3.33741      3.68252        -0.319464      0.523485     -0.310459
      7.47978      4.41333     10.53850         0.015099     -0.155008     -0.113178
      4.35731      6.17387      8.38917         0.549642     -0.207796     -0.220689
      5.70873      7.28294     10.68030         1.152809     -0.745919      0.256298
      5.92113      3.59302      8.25013         0.239800     -0.915840      0.407638
      7.61572      4.37188     15.06783        -0.830258     -0.259691      0.449057
      4.72635      5.94414     13.09762        -1.092486     -0.295483     -0.438813
      5.91359      6.76911     15.33160         0.716484     -0.150766     -0.156010
      5.91536      3.30599     13.12532         0.008072      1.477942     -0.431544
      7.57605      9.23791      1.18598        -0.345494      0.413046     -0.135552
      4.47605     11.05776     17.77980         0.122689      0.084587     -0.261654
      6.01949     11.65487      1.17328        -0.335113      0.436534      0.466653
      6.27032      8.35729     17.55815        -1.700751      0.911408      0.159254
      7.43327      9.34899      6.11831         0.318155      0.534641     -0.946770
      4.28594     11.12255      3.49752         0.964918     -0.309790      0.279287
      5.88705     12.02476      5.98007         0.688433     -0.427456     -0.251155
      6.04355      8.62452      3.57520        -0.422641     -0.371981     -0.399500
      7.83382      9.53467     10.73182        -1.510876     -0.272651     -0.600384
      4.58377     11.35991      8.41981        -0.267057     -0.507189     -0.023819
      5.93695     12.27084     11.00095         0.358066     -0.584600     -0.906380
      5.78246      8.73359      8.00239         0.659927     -0.404644      1.562889
      7.43186      9.29034     15.08824         0.141867      0.967562      2.207778
      4.14104     11.24127     13.04313         0.523638     -0.764651     -0.174479
      5.84000     12.18551     15.05754        -0.119277     -0.875185      1.104191
      5.71312      8.85234     13.20287         0.606473     -0.716842     -1.026480
      7.42773     14.50714      1.09342        -0.586531      0.397328      0.289806
      4.36837     15.75349     17.59977         1.044029      2.709183      0.337491
      5.77344     17.11295      1.02647         0.651786      0.156146      0.154879
      5.80513     13.39163     17.81367        -0.328618      0.842178     -0.264691
      7.63335     14.51005      5.78538        -1.103389     -0.043146     -0.297257
      4.69597     16.26947      3.35645        -0.561572     -0.216200      0.820300
      6.09383     17.23785      5.78121        -0.129244     -0.223221      0.339099
      5.91394     13.64560      3.23343         0.548116     -0.503026      1.152163
      7.35147     14.94486     10.63861        -0.073761     -1.032993      0.093569
      4.70182     16.34963      8.23650        -0.126201     -0.045828     -0.096600
      5.84371     17.54314     10.68135         0.071561     -0.811224      0.125392
      6.08689     13.76813      8.20611        -0.054463     -0.370174      0.164670
      7.21704     14.56037     15.58311         0.068568      0.477915     -0.581563
      4.37133     16.44528     13.14964        -0.546013      0.178448     -0.413304
      6.02936     17.45773     15.59469        -0.660909     -0.638278     -0.594600
      5.77009     13.91996     13.02100         0.582989      0.555824     -0.313175
     10.39848     19.48035      0.93348         0.034409     -0.423138      1.367556
      7.39685      0.81168     17.71392         0.098518      0.221039      0.896568
      8.78620      1.79828      1.24277         0.457635     -0.922910     -0.389649
      8.81494     18.91070     17.55173        -0.534439      0.168650      0.164238
     10.46121     19.84908      5.93208         0.262999     -0.234764     -0.777365
      7.40012      0.89358      3.63132        -0.079645     -0.003546     -0.802294
      8.98691      1.99776      5.65090         0.174738     -0.867411      0.517692
      9.18532     18.73914      3.43383        -0.678928      0.011494      0.698867
     10.27088     19.77587     10.56426         0.448861      0.064238      0.050616
      7.58034      0.93144      8.23832        -0.268127     -0.273116     -0.462242
      8.85766      2.02867     10.35510         1.142066     -0.827648      1.051874
      9.04857     18.94968      8.25975         0.278375      0.698261      0.115428
     10.40051     19.71102     15.29194         0.112054      0.375880      0.100602
      7.43594      1.08656     13.10199         0.286926     -0.268376     -0.543605
      8.95794      1.40351     15.41973         0.002366      1.436577     -0.037774
      8.79821     18.89605     13.09152        -0.847403      0.901898     -0.402140
     10.37229      4.09272      1.03656         0.053823      0.584936      0.072027
      7.56763      5.89281     17.53288         0.044540     -0.309513      0.368142
      8.77619      6.51049      1.32539         0.538928      0.815122     -0.612053
      8.88407      3.40057     17.46124         0.604029     -0.362829      0.566577
     10.65656      4.40725      5.67953        -1.361986     -0.332167      0.119199
      7.28377      6.02822      3.55925         0.329787     -0.590800     -0.096887
      8.88292      6.75460      5.90921        -0.243913     -0.013954      0.107297
      8.86268      3.61640      3.39071         0.320248      0.078715      0.637266
     10.45564      4.47272     10.47541        -0.133740     -0.364837      0.259489
      7.16749      6.16165      8.46594         0.766023      0.307115     -0.717477
      9.13113      7.06996     10.41155        -0.087963     -0.341833      0.683523
      9.04898      3.36080      8.09009        -0.275324      0.999446     -0.188413
     10.46141      4.46725     15.48542        -0.482620     -0.947988     -0.696622
      7.49416      6.12787     12.72782        -0.427474      0.146752      0.168241
      8.94610      6.89206     15.20704        -0.320598     -0.368854      0.799287
      9.04982      3.63173     12.83338        -0.797016     -1.041797      0.090456
     10.36200      9.11047      1.07460         0.166866     -0.158040      0.309345
      7.30051     11.24839     17.58466         0.404948     -1.397841     -0.276322
      8.76921     11.85407      1.25627         0.300249     -0.446530     -0.837453
      8.77261      8.61237     17.52777         1.262687     -0.301882      0.398504
     10.47812      9.23326      5.94402         0.076271      0.941386     -0.344925
      7.41224     10.98629      3.71989        -0.374049      0.427949     -0.477169
      8.87098     11.89561      5.80461         0.830449      0.052764      0.956592
      8.92304      8.60865      3.59198        -0.132529     -0.544506     -0.051457
     10.52918      9.47166     10.86710         0.239693      0.145568     -0.320337
      7.70149     11.27545      8.58748        -1.118701     -0.285158     -0.537033
      9.07274     12.23745     10.77500        -0.594510     -0.368456     -0.432115
      9.07331      8.60708      8.19161        -0.185215     -0.205418      0.761301
     10.38245      9.49838     15.36302        -0.285550     -0.268494     -0.758039
      7.45539     11.05226     13.12377         0.432530      0.597221     -0.693731
      8.95865     12.21211     15.38695        -0.451401     -0.961907      0.139590
      8.72626      8.46360     13.02135         1.280852      0.693729     -0.984221
     10.20661     14.35275      1.16491         0.831696      0.664574     -0.545814
      7.37133     16.35050     17.76597        -0.151802     -0.422234     -0.309653
      8.78040     17.14324      1.14672         0.580068      0.081792     -0.004041
      8.76020     13.66247     17.82319         0.725573     -0.014448     -0.769284
     10.33733     14.57613      6.15279         0.524438     -0.099683     -0.717939
      7.52192     16.34291      3.39968         0.116417     -0.344568      0.262019
      9.08705     17.29884      6.18409         0.103487     -0.288510     -1.156821
      8.93324     13.54513      3.30980        -0.247533      0.129920      1.470131
     10.49173     14.59771     10.88740        -0.883921      0.594687     -0.156000
      7.58215     16.04743      8.12701        -0.140982      0.377685     -0.130532
      8.68648     17.28613     10.44664         0.456173      0.217494      0.846019
      9.00922     13.65922      8.29522        -0.095555      0.011654      0.205771
     10.15503     14.61486     15.44306         0.131062      1.086851     -0.043937
      7.12234     16.39970     13.00001         0.932697      0.426881      0.286341
      8.81886     17.15871     15.41559        -0.452189      0.060191      0.306313
      8.71966     13.77581     13.09517        -0.357703      0.389402     -0.031037
 -----------------------------------------------------------------------------------
    total drift:                                0.051625     -0.089466     -0.059227


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.65758322 eV

  energy  without entropy=    -1971.86395326  energy(sigma->0) =    -1971.72637323
 


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


    POTLOK:  cpu time    1.3730: real time    0.3666


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


           RANDOM_SEED =         515799732                0                0
scaling velocities: factor=    1.0038
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.3758: real time    0.1501

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.657583  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.288383 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    2.5568: real time    0.9654
    FEWALD:  cpu time    0.1473: real time    0.0374
    ORTHCH:  cpu time   13.7987: real time    3.4523
     LOOP+:  cpu time 4476.7548: real time 1131.6736


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


    POTLOK:  cpu time    0.4130: real time    0.1115
    SETDIJ:  cpu time    0.8433: real time    0.2098
     EDDAV:  cpu time  109.5650: real time   27.7745
       DOS:  cpu time    0.0504: real time    0.0126
    CHARGE:  cpu time    1.6251: real time    0.4063
    MIXING:  cpu time    0.0395: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time  112.5390: real time   28.5252

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.5603214E+01  (-0.1707516E+02)
 number of electron    3071.9999061 magnetization 
 augmentation part      928.6741521 magnetization 

  free energy =  -0.196605445561E+04  energy without entropy=  -0.196625848987E+04


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




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


    POTLOK:  cpu time    0.4326: real time    0.1156
    SETDIJ:  cpu time    0.3838: real time    0.0971
     EDDAV:  cpu time  111.2852: real time   28.1627
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6327: real time    0.4082
    MIXING:  cpu time    0.1009: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time  113.8520: real time   28.8131

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.5540418E+01  (-0.6081964E+01)
 number of electron    3071.9999072 magnetization 
 augmentation part      928.4896036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  2.4588  2.4588  2.3925  1.2713  1.2713  1.0652  1.0652  0.7968  0.7968  0.5299
  0.4804  0.4050  0.2817  0.2817  0.2680  0.2592  0.0646  0.0655  0.0727  0.2302
  0.1008  0.2159  0.2045  0.1904  0.1708  0.1683  0.1316  0.1199  0.1267  0.1246

  free energy =  -0.197159487410E+04  energy without entropy=  -0.197180750808E+04


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




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


    POTLOK:  cpu time    0.4053: real time    0.1078
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  126.6217: real time   31.9997
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6183: real time    0.4046
    MIXING:  cpu time    0.1042: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time  129.0930: real time   32.6245

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.8978925E-01  (-0.4844350E+00)
 number of electron    3071.9999067 magnetization 
 augmentation part      928.2993523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5939
  2.4588  2.4588  2.3924  1.2717  1.2717  1.0653  1.0653  0.7965  0.7965  0.5300
  0.5438  0.4051  0.2817  0.2817  0.2788  0.2680  0.2597  0.0646  0.0655  0.0727
  0.1008  0.2301  0.2160  0.2045  0.1905  0.1708  0.1683  0.1316  0.1199  0.1267
  0.1246

  free energy =  -0.197168466335E+04  energy without entropy=  -0.197188000218E+04


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




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


    POTLOK:  cpu time    0.3999: real time    0.1056
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  138.3434: real time   34.9310
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6598: real time    0.4153
    MIXING:  cpu time    0.1073: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time  140.8533: real time   35.5647

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.1831654E+00  (-0.1207207E+00)
 number of electron    3071.9999068 magnetization 
 augmentation part      928.2439159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5983
  2.4586  2.4586  2.3921  1.2721  1.2721  1.0653  1.0653  0.7964  0.7964  0.6682
  0.6682  0.5298  0.4051  0.2817  0.2817  0.2677  0.2595  0.0646  0.0655  0.0727
  0.1008  0.2302  0.2188  0.2158  0.2045  0.1905  0.1708  0.1683  0.1316  0.1199
  0.1267  0.1246

  free energy =  -0.197150149793E+04  energy without entropy=  -0.197170841547E+04


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




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


    POTLOK:  cpu time    0.4035: real time    0.1056
    SETDIJ:  cpu time    0.3352: real time    0.0847
     EDDAV:  cpu time  125.8151: real time   31.7936
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6191: real time    0.4049
    MIXING:  cpu time    0.1124: real time    0.0283
    --------------------------------------------
      LOOP:  cpu time  128.3026: real time   32.4215

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.5827505E-03  (-0.3860401E-01)
 number of electron    3071.9999067 magnetization 
 augmentation part      928.1521061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  2.4584  2.4584  2.3932  1.2715  1.2715  1.0654  1.0654  1.0278  1.0278  0.7968
  0.7968  0.5298  0.4052  0.2817  0.2817  0.2692  0.2692  0.2568  0.0646  0.0655
  0.0727  0.1008  0.2310  0.2150  0.2055  0.1977  0.1907  0.1708  0.1683  0.1316
  0.1199  0.1267  0.1246

  free energy =  -0.197150091518E+04  energy without entropy=  -0.197170344931E+04


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




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


    POTLOK:  cpu time    0.5056: real time    0.1429
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  128.8901: real time   32.5697
       DOS:  cpu time    0.0161: real time    0.0046
    CHARGE:  cpu time    1.6479: real time    0.4102
    MIXING:  cpu time    0.1157: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time  131.5020: real time   33.2381

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.4611463E-01  (-0.3030396E-01)
 number of electron    3071.9999064 magnetization 
 augmentation part      928.0979983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  2.4586  2.4586  2.3931  1.2772  1.2772  1.2077  1.2077  1.0684  1.0684  0.7962
  0.7962  0.5412  0.5254  0.4042  0.2817  0.2817  0.0646  0.0655  0.0727  0.2668
  0.2605  0.1008  0.2277  0.2277  0.2130  0.2071  0.1998  0.1907  0.1708  0.1683
  0.1316  0.1199  0.1267  0.1246

  free energy =  -0.197145480055E+04  energy without entropy=  -0.197165778727E+04


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




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


    POTLOK:  cpu time    0.4157: real time    0.1129
    SETDIJ:  cpu time    0.3385: real time    0.0857
     EDDAV:  cpu time  131.0249: real time   33.0984
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6219: real time    0.4058
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  133.5418: real time   33.7380

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.1578312E-02  (-0.1878238E-01)
 number of electron    3071.9999068 magnetization 
 augmentation part      928.0897967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6232
  2.4589  2.4589  2.3929  1.5833  1.2716  1.2716  1.0627  1.0627  1.0928  0.9123
  0.7878  0.7878  0.5296  0.4046  0.2817  0.2817  0.0646  0.0655  0.0727  0.1008
  0.2675  0.2579  0.1199  0.1316  0.1267  0.1246  0.2478  0.2261  0.2261  0.1683
  0.1708  0.2081  0.2081  0.1908  0.1941

  free energy =  -0.197145637886E+04  energy without entropy=  -0.197166037262E+04


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




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


    POTLOK:  cpu time    0.3973: real time    0.1065
    SETDIJ:  cpu time    0.3277: real time    0.0822
     EDDAV:  cpu time  125.5933: real time   31.7343
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6400: real time    0.4102
    MIXING:  cpu time    0.1241: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.0996: real time   32.3686

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.7980566E-02  (-0.8585059E-02)
 number of electron    3071.9999065 magnetization 
 augmentation part      928.0941388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  2.4584  2.4584  2.3926  1.6697  1.2713  1.2713  1.0635  1.0635  1.0014  1.0014
  0.7927  0.7927  0.5297  0.4050  0.3595  0.0646  0.0655  0.0727  0.2817  0.2817
  0.1008  0.2640  0.2640  0.1199  0.1316  0.1267  0.1246  0.2335  0.2335  0.2295
  0.2146  0.2052  0.1683  0.1708  0.1896  0.1896

  free energy =  -0.197144839830E+04  energy without entropy=  -0.197165266028E+04


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




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


    POTLOK:  cpu time    0.3908: real time    0.1050
    SETDIJ:  cpu time    0.3330: real time    0.0829
     EDDAV:  cpu time  139.7781: real time   35.2879
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6201: real time    0.4052
    MIXING:  cpu time    0.1294: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  142.2674: real time   35.9176

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.5865861E-03  (-0.3240439E-02)
 number of electron    3071.9999065 magnetization 
 augmentation part      928.1012667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  2.4602  2.4602  2.3926  1.5884  1.5884  1.2728  1.2728  1.0635  1.0635  1.0940
  0.8939  0.7853  0.7853  0.5295  0.4036  0.0646  0.0655  0.0727  0.2817  0.2817
  0.1008  0.1199  0.1316  0.1267  0.1246  0.2677  0.2588  0.2451  0.2451  0.2305
  0.1683  0.1708  0.2171  0.2048  0.2048  0.1895  0.1895

  free energy =  -0.197144781171E+04  energy without entropy=  -0.197165128846E+04


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




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


    POTLOK:  cpu time    0.3939: real time    0.1047
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  138.9553: real time   35.0871
       DOS:  cpu time    0.0163: real time    0.0041
    CHARGE:  cpu time    1.6306: real time    0.4079
    MIXING:  cpu time    0.1342: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  141.4572: real time   35.7193

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.4290923E-03  (-0.1020076E-02)
 number of electron    3071.9999066 magnetization 
 augmentation part      928.1044019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  2.4601  2.4601  2.3900  1.7541  1.7541  1.2708  1.2708  1.0650  1.0650  1.0541
  0.9166  0.7872  0.7872  0.5293  0.4031  0.0646  0.0655  0.0727  0.2820  0.2820
  0.2707  0.2678  0.2678  0.1008  0.2552  0.1199  0.1316  0.1267  0.1246  0.2329
  0.2174  0.2174  0.1683  0.1708  0.2018  0.2018  0.1900  0.1900

  free energy =  -0.197144824080E+04  energy without entropy=  -0.197165172992E+04


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




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


    POTLOK:  cpu time    0.4113: real time    0.1072
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  122.4029: real time   30.9418
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6108: real time    0.4027
    MIXING:  cpu time    0.1395: real time    0.0349
    --------------------------------------------
      LOOP:  cpu time  124.9070: real time   31.5724

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.9146773E-03  (-0.4976747E-03)
 number of electron    3071.9999065 magnetization 
 augmentation part      928.0973785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6416
  2.4604  2.4604  2.3901  1.8441  1.8441  1.2731  1.2731  1.0644  1.0644  1.0080
  0.9598  0.7818  0.7818  0.6846  0.5295  0.4030  0.0646  0.0655  0.0727  0.2818
  0.2818  0.1008  0.2756  0.2632  0.2632  0.1199  0.1316  0.1267  0.1246  0.2336
  0.2336  0.2205  0.2205  0.1683  0.1708  0.2025  0.2025  0.1897  0.1877

  free energy =  -0.197144732613E+04  energy without entropy=  -0.197165111246E+04


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




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


    POTLOK:  cpu time    0.3950: real time    0.1029
    SETDIJ:  cpu time    0.3327: real time    0.0839
     EDDAV:  cpu time  113.3689: real time   28.6780
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6343: real time    0.4091
    MIXING:  cpu time    0.1522: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time  115.8999: real time   29.3161

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.1048709E-03  (-0.1521763E-03)
 number of electron    3071.9999066 magnetization 
 augmentation part      928.0993072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  2.4314  2.1929  2.1929  2.1590  1.6343  1.1814  1.1814  1.0739  1.0189  1.0189
  0.8681  0.4072  0.4072  0.0652  0.0729  0.2850  0.2670  0.2670  0.1316  0.1316
  0.1245  0.1245  0.1252  0.2601  0.2458  0.2345  0.2345  0.1683  0.1719  0.2140
  0.2140  0.2017  0.2017  0.1901  0.1901

  free energy =  -0.197144743100E+04  energy without entropy=  -0.197165107694E+04


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




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


    POTLOK:  cpu time    0.3995: real time    0.1044
    SETDIJ:  cpu time    0.3276: real time    0.0822
     EDDAV:  cpu time   99.8140: real time   25.2918
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6189: real time    0.4048
    MIXING:  cpu time    0.1226: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  102.3016: real time   25.9188

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1072687E-03  (-0.6793221E-04)
 number of electron    3071.9999065 magnetization 
 augmentation part      928.0972709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  2.2038  2.2038  2.4306  2.3039  1.1814  1.1814  1.2528  1.1719  1.1719  1.0611
  0.8654  0.5175  0.4099  0.3951  0.0652  0.0729  0.1311  0.1311  0.1245  0.1245
  0.1253  0.2668  0.2668  0.2605  0.2561  0.2561  0.2436  0.2334  0.1684  0.1719
  0.2187  0.2092  0.2035  0.1901  0.1901  0.1977

  free energy =  -0.197144732373E+04  energy without entropy=  -0.197165094792E+04


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




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


    POTLOK:  cpu time    0.4026: real time    0.1052
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time   71.6385: real time   18.2300
       DOS:  cpu time    0.0163: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   72.3830: real time   18.4208

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.2390239E-05  (-0.1562263E-04)
 number of electron    3071.9999065 magnetization 
 augmentation part      928.0972709 magnetization 

  free energy =  -0.197144732134E+04  energy without entropy=  -0.197165094747E+04


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




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


    CHARGE:  cpu time    1.6193: real time    0.4047
    FORLOC:  cpu time    0.5520: real time    0.1382
    FORNL :  cpu time    8.6505: real time    2.1640
    FORCOR:  cpu time    1.1389: real time    0.2854
    FORHAR:  cpu time    0.6080: real time    0.1520
    MIXING:  cpu time    0.1243: real time    0.0311
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.44732134 eV

  energy  without entropy=    -1971.65094747  energy(sigma->0) =    -1971.51519672
 
 d Force =-0.2117508E+00[-0.332E+00,-0.914E-01]  d Energy =-0.2102619E+00-0.149E-02
 d Force =-0.3364456E+02[-0.443E+02,-0.229E+02]  d Ewald  =-0.3364323E+02-0.133E-02


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


    POTLOK:  cpu time    1.0416: real time    0.2713


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


scaling velocities: factor=    1.0040
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0396: real time    0.0134

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.447321  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.078121 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.7985: real time   11.1106
    FEWALD:  cpu time    0.1516: real time    0.0385
    ORTHCH:  cpu time   14.1607: real time    3.5420
 Prediction of Wavefunctions ALPHA= 0.996 BETA= 0.000
     LOOP+:  cpu time 1784.4544: real time  452.4586


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


    POTLOK:  cpu time    0.7038: real time    0.1776
    SETDIJ:  cpu time    0.3313: real time    0.0829
     EDDAV:  cpu time  136.4578: real time   34.6143
       DOS:  cpu time    0.6586: real time    0.1630
    CHARGE:  cpu time    1.6027: real time    0.4007
    MIXING:  cpu time    0.0496: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time  139.8062: real time   35.4517

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.3524676E+00  (-0.3931729E-01)
 number of electron    3071.9999532 magnetization 
 augmentation part      928.0249781 magnetization 

  free energy =  -0.197109485609E+04  energy without entropy=  -0.197129463441E+04


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




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


    POTLOK:  cpu time    0.4301: real time    0.1128
    SETDIJ:  cpu time    0.3361: real time    0.0850
     EDDAV:  cpu time   96.6051: real time   24.4835
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6264: real time    0.4067
    MIXING:  cpu time    0.1329: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time   99.1475: real time   25.1254

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1491928E+00  (-0.1722047E+00)
 number of electron    3071.9999535 magnetization 
 augmentation part      927.6415174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  2.2121  2.2121  2.4303  2.3472  1.3376  1.3376  1.1768  1.1768  1.1478  0.9162
  0.9162  0.9011  0.5351  0.3900  0.3815  0.0652  0.0729  0.1302  0.1302  0.1261
  0.1245  0.1245  0.2657  0.2657  0.2744  0.2744  0.2583  0.2509  0.1681  0.1720
  0.2294  0.2294  0.2119  0.2119  0.1979  0.1979  0.1897  0.1897

  free energy =  -0.197124404893E+04  energy without entropy=  -0.197144659436E+04


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




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


    POTLOK:  cpu time    0.3964: real time    0.1041
    SETDIJ:  cpu time    0.3258: real time    0.0815
     EDDAV:  cpu time  124.6968: real time   31.5165
       DOS:  cpu time    0.0162: real time    0.0041
    CHARGE:  cpu time    1.6151: real time    0.4038
    MIXING:  cpu time    0.1363: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  127.1864: real time   32.1441

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4468922E-02  (-0.1332717E-01)
 number of electron    3071.9999536 magnetization 
 augmentation part      927.9392127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  2.2097  2.2097  2.4338  2.3470  1.3371  1.3371  1.1768  1.1768  1.1487  0.9153
  0.9153  0.9029  0.4568  0.4568  0.3871  0.0653  0.0729  0.1304  0.1304  0.1245
  0.1245  0.1254  0.2646  0.2646  0.2796  0.2751  0.2751  0.2526  0.2526  0.1681
  0.1718  0.2298  0.2298  0.2119  0.2119  0.1979  0.1979  0.1898  0.1898

  free energy =  -0.197123958001E+04  energy without entropy=  -0.197143955407E+04


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




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


    POTLOK:  cpu time    0.3985: real time    0.1042
    SETDIJ:  cpu time    0.3323: real time    0.0838
     EDDAV:  cpu time  134.2491: real time   33.9079
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6282: real time    0.4077
    MIXING:  cpu time    0.1445: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time  136.7681: real time   34.5444

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.4536850E-02  (-0.2782425E-02)
 number of electron    3071.9999535 magnetization 
 augmentation part      928.0220986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6112
  2.4006  2.3472  1.9232  1.9232  1.3271  1.3271  1.1674  1.0045  1.0045  0.9332
  0.5892  0.4625  0.4625  0.0686  0.3419  0.1243  0.1282  0.1311  0.1311  0.2749
  0.2749  0.2667  0.2667  0.2579  0.1689  0.1740  0.2288  0.2234  0.2234  0.2092
  0.2053  0.1984  0.1900  0.1900  0.2402

  free energy =  -0.197123504316E+04  energy without entropy=  -0.197143618499E+04


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




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


    POTLOK:  cpu time    0.4037: real time    0.1048
    SETDIJ:  cpu time    0.3290: real time    0.0827
     EDDAV:  cpu time  125.8189: real time   31.7898
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6340: real time    0.4088
    MIXING:  cpu time    0.1234: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  128.3277: real time   32.4215

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1196515E-02  (-0.7342043E-03)
 number of electron    3071.9999535 magnetization 
 augmentation part      928.0674350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6088
  2.4151  2.3471  1.9322  1.9322  1.3263  1.3263  1.1893  1.0039  1.0039  0.8847
  0.6180  0.6180  0.5580  0.0685  0.3411  0.1301  0.1301  0.1243  0.1285  0.2768
  0.2768  0.2649  0.2649  0.2559  0.2559  0.1688  0.1739  0.2401  0.1896  0.1896
  0.1991  0.2052  0.2082  0.2235  0.2235  0.2234

  free energy =  -0.197123384664E+04  energy without entropy=  -0.197143486373E+04


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




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


    POTLOK:  cpu time    0.4045: real time    0.1054
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  125.9909: real time   31.8408
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6289: real time    0.4073
    MIXING:  cpu time    0.1263: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time  128.4938: real time   32.4710

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.6647903E-03  (-0.3424169E-03)
 number of electron    3071.9999535 magnetization 
 augmentation part      928.0786671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  2.4432  2.3484  1.9408  1.9408  1.3286  1.3286  1.1906  1.0162  1.0162  0.7461
  0.7461  0.8721  0.6040  0.0685  0.3388  0.1289  0.1289  0.1242  0.1283  0.2774
  0.2774  0.2656  0.2656  0.2497  0.2497  0.2486  0.2447  0.2230  0.2230  0.1682
  0.1698  0.1752  0.2101  0.2025  0.2025  0.1905  0.1905

  free energy =  -0.197123318185E+04  energy without entropy=  -0.197143446532E+04


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




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


    POTLOK:  cpu time    0.3983: real time    0.1037
    SETDIJ:  cpu time    0.3313: real time    0.0835
     EDDAV:  cpu time  125.2198: real time   31.6435
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6187: real time    0.4047
    MIXING:  cpu time    0.1318: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  127.7179: real time   32.2729

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6691867E-03  (-0.2838315E-03)
 number of electron    3071.9999535 magnetization 
 augmentation part      928.0830809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6132
  2.4797  2.3476  1.9520  1.9520  1.3281  1.3281  0.9472  0.9472  1.1937  1.0247
  1.0247  0.8782  0.7116  0.3829  0.0683  0.0784  0.3054  0.1302  0.1302  0.1244
  0.1285  0.2710  0.2710  0.2697  0.2697  0.2669  0.2502  0.2416  0.1690  0.1738
  0.2230  0.2230  0.2189  0.2067  0.2067  0.1902  0.1902  0.1975

  free energy =  -0.197123251267E+04  energy without entropy=  -0.197143298195E+04


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




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


    POTLOK:  cpu time    0.4009: real time    0.1052
    SETDIJ:  cpu time    0.3363: real time    0.0851
     EDDAV:  cpu time  123.4799: real time   31.2095
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6198: real time    0.4052
    MIXING:  cpu time    0.1366: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  125.9901: real time   31.8434

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8234971E-03  (-0.2482286E-03)
 number of electron    3071.9999535 magnetization 
 augmentation part      928.1044063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  2.4518  2.3455  1.9609  1.9609  1.3278  1.3278  1.1856  1.1856  1.1804  1.0658
  1.0658  0.8270  0.8270  0.4930  0.0685  0.0761  0.3215  0.1295  0.1295  0.1243
  0.1278  0.2772  0.2772  0.2629  0.2629  0.2688  0.2485  0.2485  0.1689  0.1713
  0.2406  0.2226  0.2226  0.2121  0.1904  0.1904  0.2022  0.2022  0.1968

  free energy =  -0.197123168917E+04  energy without entropy=  -0.197143224367E+04


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




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


    POTLOK:  cpu time    0.3976: real time    0.1032
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  125.6263: real time   31.7441
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6217: real time    0.4034
    MIXING:  cpu time    0.1482: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  128.1366: real time   32.3739

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2162977E-03  (-0.2348145E-03)
 number of electron    3071.9999534 magnetization 
 augmentation part      928.1100533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6195
  2.3479  1.8743  1.8743  1.5062  1.5062  1.3607  1.2256  1.2256  1.0711  0.8658
  0.8658  0.7081  0.7081  0.0742  0.1248  0.1328  0.1328  0.2890  0.2682  0.2682
  0.2740  0.2740  0.2550  0.2473  0.2388  0.1686  0.1796  0.1796  0.2229  0.2178
  0.1910  0.2027  0.2027  0.1955  0.2049

  free energy =  -0.197123147287E+04  energy without entropy=  -0.197143235243E+04


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




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


    POTLOK:  cpu time    0.4063: real time    0.1065
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  117.9758: real time   29.8297
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6325: real time    0.4082
    MIXING:  cpu time    0.1228: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  120.4812: real time   30.4613

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1066130E-03  (-0.2127124E-03)
 number of electron    3071.9999535 magnetization 
 augmentation part      928.0996699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6157
  2.3471  1.8480  1.8480  1.6284  1.6284  1.2643  1.2643  1.3652  1.0827  0.8772
  0.8772  0.7232  0.7232  0.0720  0.0966  0.1250  0.1340  0.1340  0.2975  0.2729
  0.2729  0.2741  0.2741  0.1687  0.2541  0.2474  0.2387  0.1821  0.1884  0.2228
  0.2159  0.2020  0.2020  0.2025  0.2025  0.2063

  free energy =  -0.197123157948E+04  energy without entropy=  -0.197143216572E+04


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




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


    POTLOK:  cpu time    0.4039: real time    0.1059
    SETDIJ:  cpu time    0.3504: real time    0.0898
     EDDAV:  cpu time   95.1758: real time   24.1290
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1267: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time   97.6961: real time   24.7664

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1662934E-03  (-0.1318940E-03)
 number of electron    3071.9999535 magnetization 
 augmentation part      928.0970089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  2.3470  1.8322  1.8322  1.8646  1.8646  1.3904  1.2927  1.2927  1.1110  0.8815
  0.8815  0.7475  0.7475  0.3885  0.0708  0.0866  0.1307  0.1307  0.1249  0.2762
  0.2762  0.2738  0.2738  0.1556  0.1688  0.2481  0.2481  0.2438  0.2388  0.1820
  0.2242  0.2209  0.1898  0.1978  0.2026  0.2026  0.2068

  free energy =  -0.197123141319E+04  energy without entropy=  -0.197143170191E+04


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




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


    POTLOK:  cpu time    0.3991: real time    0.1040
    SETDIJ:  cpu time    0.3374: real time    0.0854
     EDDAV:  cpu time   89.0264: real time   22.5830
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   89.7795: real time   22.7765

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.1209637E-04  (-0.6254221E-04)
 number of electron    3071.9999535 magnetization 
 augmentation part      928.0970089 magnetization 

  free energy =  -0.197123140109E+04  energy without entropy=  -0.197143204956E+04


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




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


    CHARGE:  cpu time    1.6143: real time    0.4038
    FORLOC:  cpu time    0.5493: real time    0.1374
    FORNL :  cpu time    8.7022: real time    2.1757
    FORCOR:  cpu time    1.0862: real time    0.2722
    FORHAR:  cpu time    0.6057: real time    0.1516
    MIXING:  cpu time    0.1297: real time    0.0324
    OFIELD:  cpu time    0.0014: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.23140109 eV

  energy  without entropy=    -1971.43204956  energy(sigma->0) =    -1971.29828392
 
 d Force =-0.2168820E+00[-0.334E+00,-0.998E-01]  d Energy =-0.2159202E+00-0.962E-03
 d Force =-0.3611900E+02[-0.468E+02,-0.255E+02]  d Ewald  =-0.3611768E+02-0.132E-02


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


    POTLOK:  cpu time    0.9909: real time    0.2546


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


scaling velocities: factor=    1.0041
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0220: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.231401  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.862201 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.9801: real time   11.0294
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.1715: real time    3.5445
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time 1517.3465: real time  384.9115


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


    POTLOK:  cpu time    0.7396: real time    0.1867
    SETDIJ:  cpu time    1.2284: real time    0.3075
     EDDAV:  cpu time  110.8085: real time   28.0322
       DOS:  cpu time    0.6100: real time    0.1526
    CHARGE:  cpu time    1.7955: real time    0.4492
    MIXING:  cpu time    0.0517: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time  115.2362: real time   29.1418

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.2261247E+00  (-0.1332764E-01)
 number of electron    3071.9999762 magnetization 
 augmentation part      928.1084585 magnetization 

  free energy =  -0.197100528850E+04  energy without entropy=  -0.197120164078E+04


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




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


    POTLOK:  cpu time    0.4005: real time    0.1071
    SETDIJ:  cpu time    0.3576: real time    0.0900
     EDDAV:  cpu time  123.9354: real time   31.3300
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6317: real time    0.4082
    MIXING:  cpu time    0.1384: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  126.4807: real time   31.9742

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1043527E-01  (-0.9955465E-02)
 number of electron    3071.9999762 magnetization 
 augmentation part      928.1135563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  2.3474  1.9709  1.9709  1.8527  1.8527  1.3927  1.2923  1.2923  1.1168  0.8858
  0.8858  0.7377  0.7377  0.5677  0.0708  0.0863  0.1308  0.1308  0.1206  0.1266
  0.2863  0.2814  0.2747  0.2747  0.1687  0.2599  0.2525  0.2525  0.2386  0.2386
  0.2303  0.1825  0.2175  0.1898  0.2091  0.1958  0.2053  0.2011  0.2011

  free energy =  -0.197101572376E+04  energy without entropy=  -0.197121290124E+04


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




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


    POTLOK:  cpu time    0.3900: real time    0.1039
    SETDIJ:  cpu time    0.3301: real time    0.0830
     EDDAV:  cpu time  129.3722: real time   32.6853
       DOS:  cpu time    0.0164: real time    0.0041
    CHARGE:  cpu time    1.6208: real time    0.4054
    MIXING:  cpu time    0.1488: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  131.8780: real time   33.3189

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1796964E-02  (-0.1540250E-02)
 number of electron    3071.9999762 magnetization 
 augmentation part      928.0857921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  2.3335  1.9611  1.8865  1.5279  1.5279  1.2973  1.2973  1.0631  0.8821  0.8821
  0.7803  0.7803  0.5908  0.4233  0.0704  0.0880  0.1240  0.1293  0.1369  0.2754
  0.2754  0.2690  0.1692  0.2521  0.2521  0.2478  0.1783  0.2372  0.2216  0.2216
  0.1929  0.2069  0.1996  0.2005  0.2005

  free energy =  -0.197101392680E+04  energy without entropy=  -0.197121063639E+04


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




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


    POTLOK:  cpu time    0.3992: real time    0.1069
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  122.7951: real time   31.0382
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6279: real time    0.4070
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  125.2887: real time   31.6689

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.6840291E-04  (-0.2221667E-03)
 number of electron    3071.9999762 magnetization 
 augmentation part      928.0812383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6021
  2.3409  1.9622  1.8859  1.5413  1.5413  1.3094  1.3094  1.0580  0.8845  0.8845
  0.7795  0.7795  0.5943  0.4098  0.0703  0.0879  0.1244  0.1318  0.1318  0.2850
  0.2631  0.2631  0.2703  0.2516  0.2516  0.2512  0.1691  0.1728  0.2319  0.2319
  0.2165  0.2060  0.1928  0.1928  0.2012  0.1985

  free energy =  -0.197101399520E+04  energy without entropy=  -0.197121046489E+04


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




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


    POTLOK:  cpu time    0.4015: real time    0.1046
    SETDIJ:  cpu time    0.3279: real time    0.0824
     EDDAV:  cpu time   95.5345: real time   24.2196
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   96.2815: real time   24.4110

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.7871393E-04  (-0.5573499E-04)
 number of electron    3071.9999762 magnetization 
 augmentation part      928.0812383 magnetization 

  free energy =  -0.197101391649E+04  energy without entropy=  -0.197121066873E+04


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




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


    CHARGE:  cpu time    1.5975: real time    0.3994
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6485: real time    2.1629
    FORCOR:  cpu time    1.0462: real time    0.2619
    FORHAR:  cpu time    0.6085: real time    0.1521
    MIXING:  cpu time    0.1237: real time    0.0310
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.01391649 eV

  energy  without entropy=    -1971.21066873  energy(sigma->0) =    -1971.07950057
 
 d Force =-0.2168111E+00[-0.336E+00,-0.978E-01]  d Energy =-0.2174846E+00 0.674E-03
 d Force =-0.3805903E+02[-0.486E+02,-0.275E+02]  d Ewald  =-0.3805778E+02-0.125E-02


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


    POTLOK:  cpu time    1.0501: real time    0.2697


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


scaling velocities: factor=    1.0041
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0490: real time    0.0165

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.013916  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.644716 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3606: real time   10.9413
    FEWALD:  cpu time    0.1507: real time    0.0382
    ORTHCH:  cpu time   14.1129: real time    3.5303
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  662.2351: real time  168.6605


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


    POTLOK:  cpu time    1.0508: real time    0.2648
    SETDIJ:  cpu time    1.3454: real time    0.3367
     EDDAV:  cpu time  113.0078: real time   28.6449
       DOS:  cpu time    0.1594: real time    0.0595
    CHARGE:  cpu time    1.5609: real time    0.3930
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  117.1719: real time   29.7108

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.2256518E+00  (-0.1389556E-01)
 number of electron    3071.9999905 magnetization 
 augmentation part      928.0442883 magnetization 

  free energy =  -0.197078834343E+04  energy without entropy=  -0.197098048365E+04


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




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


    POTLOK:  cpu time    0.5006: real time    0.1387
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  123.7771: real time   31.2812
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6177: real time    0.4045
    MIXING:  cpu time    0.1324: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  126.3705: real time   31.9434

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1027164E-01  (-0.1052152E-01)
 number of electron    3071.9999905 magnetization 
 augmentation part      928.0187904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5922
  2.3412  1.9575  1.9575  1.5291  1.5291  1.3116  1.3116  1.0553  0.9020  0.9020
  0.7452  0.7452  0.6649  0.4784  0.4784  0.0698  0.0879  0.1205  0.1276  0.1355
  0.1580  0.2767  0.2767  0.1692  0.2724  0.2634  0.2493  0.2493  0.2399  0.2399
  0.2360  0.2220  0.2085  0.1927  0.2058  0.1954  0.1981  0.2012

  free energy =  -0.197079861507E+04  energy without entropy=  -0.197099044199E+04


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




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


    POTLOK:  cpu time    0.4005: real time    0.1045
    SETDIJ:  cpu time    0.3279: real time    0.0825
     EDDAV:  cpu time  121.3275: real time   30.6667
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6291: real time    0.4074
    MIXING:  cpu time    0.1370: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  123.8393: real time   31.2998

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.7245780E-03  (-0.8383157E-03)
 number of electron    3071.9999905 magnetization 
 augmentation part      928.0460626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  2.3415  1.9658  1.9658  1.5476  1.5476  1.3048  1.3048  1.0492  0.9123  0.9123
  0.5899  0.5899  0.7241  0.7241  0.7039  0.0698  0.0880  0.1205  0.1272  0.1350
  0.2942  0.2942  0.1600  0.2741  0.2684  0.1692  0.2502  0.2502  0.2487  0.2384
  0.2384  0.2300  0.2218  0.1941  0.1919  0.1979  0.2017  0.2074  0.2058

  free energy =  -0.197079789049E+04  energy without entropy=  -0.197098963567E+04


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




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


    POTLOK:  cpu time    0.4046: real time    0.1058
    SETDIJ:  cpu time    0.3255: real time    0.0816
     EDDAV:  cpu time  120.3052: real time   30.4196
       DOS:  cpu time    0.0281: real time    0.0044
    CHARGE:  cpu time    1.6119: real time    0.4039
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  122.8243: real time   31.0526

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.4303968E-04  (-0.1261903E-03)
 number of electron    3071.9999905 magnetization 
 augmentation part      928.0538225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  2.3456  1.9209  1.6188  1.5499  1.5499  1.2103  1.2103  1.1394  0.8893  0.8328
  0.6343  0.6343  0.6754  0.6754  0.3801  0.0706  0.0888  0.1401  0.1401  0.2817
  0.2817  0.2608  0.2608  0.2629  0.2374  0.2304  0.2304  0.1764  0.1794  0.2233
  0.1877  0.1962  0.1962  0.2051  0.2074

  free energy =  -0.197079784745E+04  energy without entropy=  -0.197098972140E+04


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




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


    POTLOK:  cpu time    0.3950: real time    0.1036
    SETDIJ:  cpu time    0.3307: real time    0.0832
     EDDAV:  cpu time   86.7471: real time   22.0125
       DOS:  cpu time    0.0163: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   87.4895: real time   22.2035

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.5203701E-04  (-0.4516417E-04)
 number of electron    3071.9999905 magnetization 
 augmentation part      928.0538225 magnetization 

  free energy =  -0.197079779542E+04  energy without entropy=  -0.197098966221E+04


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




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


    CHARGE:  cpu time    1.6238: real time    0.4065
    FORLOC:  cpu time    0.5516: real time    0.1379
    FORNL :  cpu time    8.6665: real time    2.1673
    FORCOR:  cpu time    1.0523: real time    0.2641
    FORHAR:  cpu time    0.6066: real time    0.1514
    MIXING:  cpu time    0.1203: real time    0.0301
    OFIELD:  cpu time    0.0014: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.79779542 eV

  energy  without entropy=    -1970.98966221  energy(sigma->0) =    -1970.86175101
 
 d Force =-0.2160705E+00[-0.334E+00,-0.983E-01]  d Energy =-0.2161211E+00 0.506E-04
 d Force =-0.3954275E+02[-0.500E+02,-0.290E+02]  d Ewald  =-0.3954152E+02-0.122E-02


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


    POTLOK:  cpu time    1.0456: real time    0.2683


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


scaling velocities: factor=    1.0041
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.797795  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.428595 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4819: real time   10.9044
    FEWALD:  cpu time    0.1493: real time    0.0379
    ORTHCH:  cpu time   13.6981: real time    3.4262
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time  644.5661: real time  164.2342


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


    POTLOK:  cpu time    1.0670: real time    0.2685
    SETDIJ:  cpu time    1.1590: real time    0.2907
     EDDAV:  cpu time  117.9988: real time   29.8816
       DOS:  cpu time    0.7038: real time    0.1762
    CHARGE:  cpu time    1.5521: real time    0.3891
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  122.5285: real time   31.0181

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.2212566E+00  (-0.1470658E-01)
 number of electron    3072.0000153 magnetization 
 augmentation part      928.0282141 magnetization 

  free energy =  -0.197057659088E+04  energy without entropy=  -0.197076252532E+04


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




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


    POTLOK:  cpu time    0.4068: real time    0.1063
    SETDIJ:  cpu time    0.3314: real time    0.0833
     EDDAV:  cpu time  124.3485: real time   31.4260
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6284: real time    0.4074
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  126.8608: real time   32.0595

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1094070E-01  (-0.1091238E-01)
 number of electron    3072.0000155 magnetization 
 augmentation part      928.0425979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  2.3443  1.9192  1.6422  1.5597  1.5597  1.2139  1.2139  1.1405  0.7133  0.7133
  0.8823  0.8224  0.7068  0.7068  0.3747  0.3747  0.0713  0.0881  0.1307  0.1373
  0.2900  0.1519  0.2712  0.2712  0.2613  0.1776  0.2425  0.1869  0.1951  0.1999
  0.1999  0.2084  0.2113  0.2312  0.2312  0.2235  0.2287

  free energy =  -0.197058753158E+04  energy without entropy=  -0.197077324150E+04


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




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


    POTLOK:  cpu time    0.4038: real time    0.1052
    SETDIJ:  cpu time    0.3358: real time    0.0848
     EDDAV:  cpu time  126.7167: real time   32.0203
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6180: real time    0.4046
    MIXING:  cpu time    0.1324: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  129.2239: real time   32.6524

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.7359483E-03  (-0.7872815E-03)
 number of electron    3072.0000153 magnetization 
 augmentation part      928.0338539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  2.3456  1.9235  1.6630  1.5741  1.5741  1.2207  1.2207  1.1620  0.8097  0.8097
  0.8835  0.8098  0.5487  0.5487  0.5864  0.5093  0.0712  0.0878  0.1268  0.1380
  0.1533  0.1533  0.2834  0.2834  0.2687  0.2625  0.2625  0.1787  0.2423  0.2332
  0.2332  0.1881  0.1958  0.1998  0.1998  0.2075  0.2266  0.2174

  free energy =  -0.197058679563E+04  energy without entropy=  -0.197077297477E+04


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




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


    POTLOK:  cpu time    0.4004: real time    0.1044
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  121.1291: real time   30.6167
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6337: real time    0.4094
    MIXING:  cpu time    0.1383: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  123.6444: real time   31.2510

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2780498E-04  (-0.1513349E-03)
 number of electron    3072.0000153 magnetization 
 augmentation part      928.0365161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  2.3537  1.9293  1.6820  1.5635  1.5635  1.2636  1.2636  1.1651  0.9656  0.9656
  0.8582  0.7925  0.7492  0.5639  0.5639  0.4396  0.0716  0.0869  0.1276  0.1305
  0.1433  0.2838  0.2838  0.2701  0.2621  0.2621  0.1592  0.1736  0.1806  0.2433
  0.2340  0.2340  0.2235  0.2191  0.2191  0.1971  0.1971  0.1949  0.2080

  free energy =  -0.197058676783E+04  energy without entropy=  -0.197077269740E+04


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3956: real time    0.1048
    SETDIJ:  cpu time    0.3268: real time    0.0819
     EDDAV:  cpu time   88.1512: real time   22.3640
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   88.8911: real time   22.5552

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6729795E-04  (-0.4895119E-04)
 number of electron    3072.0000153 magnetization 
 augmentation part      928.0365161 magnetization 

  free energy =  -0.197058670053E+04  energy without entropy=  -0.197077269609E+04


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




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


    CHARGE:  cpu time    1.6037: real time    0.4012
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6582: real time    2.1656
    FORCOR:  cpu time    1.0554: real time    0.2642
    FORHAR:  cpu time    0.6057: real time    0.1515
    MIXING:  cpu time    0.1467: real time    0.0367
    OFIELD:  cpu time    0.0014: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.58670053 eV

  energy  without entropy=    -1970.77269609  energy(sigma->0) =    -1970.64869905
 
 d Force =-0.2101503E+00[-0.327E+00,-0.928E-01]  d Energy =-0.2110949E+00 0.945E-03
 d Force =-0.4047026E+02[-0.509E+02,-0.300E+02]  d Ewald  =-0.4046907E+02-0.119E-02


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


    POTLOK:  cpu time    1.0664: real time    0.2752


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


scaling velocities: factor=    1.0040
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0306: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.586701  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.217500 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5755: real time   10.9641
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.6523: real time    3.4168
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  658.0186: real time  167.6006


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


    POTLOK:  cpu time    1.2549: real time    0.3194
    SETDIJ:  cpu time    1.2456: real time    0.3126
     EDDAV:  cpu time  118.1915: real time   29.8933
       DOS:  cpu time    0.7306: real time    0.1956
    CHARGE:  cpu time    1.5751: real time    0.3961
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  123.0455: real time   31.1289

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.2155655E+00  (-0.1612203E-01)
 number of electron    3072.0000405 magnetization 
 augmentation part      928.0174596 magnetization 

  free energy =  -0.197037120237E+04  energy without entropy=  -0.197055070788E+04


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




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


    POTLOK:  cpu time    0.4070: real time    0.1066
    SETDIJ:  cpu time    0.3356: real time    0.0849
     EDDAV:  cpu time  123.6905: real time   31.2599
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6181: real time    0.4049
    MIXING:  cpu time    0.1230: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  126.1914: real time   31.8915

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1606045E-01  (-0.1406578E-01)
 number of electron    3072.0000404 magnetization 
 augmentation part      927.9934705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5671
  2.3766  1.6507  1.6507  1.6107  1.2825  1.2825  1.0908  1.0908  0.9201  0.8792
  0.6098  0.6098  0.4429  0.4429  0.3778  0.0727  0.0830  0.2813  0.2813  0.1281
  0.1329  0.1426  0.1494  0.1599  0.2573  0.2417  0.2417  0.2411  0.2344  0.2295
  0.1907  0.1957  0.2087  0.2087  0.2089  0.2080

  free energy =  -0.197038726281E+04  energy without entropy=  -0.197056883634E+04


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




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


    POTLOK:  cpu time    0.4050: real time    0.1060
    SETDIJ:  cpu time    0.3273: real time    0.0822
     EDDAV:  cpu time  124.7553: real time   31.5249
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6323: real time    0.4082
    MIXING:  cpu time    0.1273: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.2644: real time   32.1575

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3522831E-02  (-0.2307245E-02)
 number of electron    3072.0000405 magnetization 
 augmentation part      928.0109055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  2.3785  1.6494  1.6494  1.5687  1.2682  1.2682  1.1623  1.1623  0.9216  0.8686
  0.6042  0.6042  0.5355  0.4137  0.4137  0.0731  0.0817  0.2927  0.2825  0.2825
  0.1204  0.1286  0.1466  0.1466  0.1596  0.2628  0.2332  0.2332  0.2431  0.2431
  0.2291  0.1878  0.2140  0.1950  0.1959  0.2045  0.2083

  free energy =  -0.197038373998E+04  energy without entropy=  -0.197056348049E+04


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




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


    POTLOK:  cpu time    0.3980: real time    0.1054
    SETDIJ:  cpu time    0.3368: real time    0.0853
     EDDAV:  cpu time  133.1245: real time   33.6211
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6184: real time    0.4049
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  135.6277: real time   34.2543

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.5454553E-04  (-0.2933061E-03)
 number of electron    3072.0000405 magnetization 
 augmentation part      928.0105857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5615
  2.3805  1.6532  1.6532  1.5656  1.2695  1.2695  1.2111  1.2111  0.9261  0.8100
  0.8100  0.5941  0.5941  0.4131  0.4131  0.3192  0.0729  0.0804  0.2836  0.2836
  0.1208  0.1321  0.1321  0.1342  0.1591  0.2379  0.2379  0.2559  0.2438  0.2438
  0.2288  0.1913  0.1913  0.1925  0.1955  0.2127  0.2047  0.2088

  free energy =  -0.197038379453E+04  energy without entropy=  -0.197056359479E+04


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3870: real time    0.1029
    SETDIJ:  cpu time    0.3331: real time    0.0816
     EDDAV:  cpu time   96.1814: real time   24.3666
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   96.9171: real time   24.5550

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.4900375E-04  (-0.5557786E-04)
 number of electron    3072.0000405 magnetization 
 augmentation part      928.0105857 magnetization 

  free energy =  -0.197038374552E+04  energy without entropy=  -0.197056352079E+04


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




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


    CHARGE:  cpu time    1.6155: real time    0.4039
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6358: real time    2.1603
    FORCOR:  cpu time    1.0483: real time    0.2618
    FORHAR:  cpu time    0.5985: real time    0.1516
    MIXING:  cpu time    0.1285: real time    0.0325
    OFIELD:  cpu time    0.0123: real time    0.0005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.38374552 eV

  energy  without entropy=    -1970.56352079  energy(sigma->0) =    -1970.44367061
 
 d Force =-0.2029297E+00[-0.322E+00,-0.839E-01]  d Energy =-0.2029550E+00 0.253E-04
 d Force =-0.4085955E+02[-0.512E+02,-0.305E+02]  d Ewald  =-0.4085848E+02-0.108E-02


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


    POTLOK:  cpu time    1.0331: real time    0.2642


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


scaling velocities: factor=    1.0039
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0221: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.383746  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.014545 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6786: real time   10.8811
    FEWALD:  cpu time    0.1489: real time    0.0377
    ORTHCH:  cpu time   13.6991: real time    3.4269
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  675.9901: real time  171.9540


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


    POTLOK:  cpu time    1.1944: real time    0.3006
    SETDIJ:  cpu time    1.3166: real time    0.3316
     EDDAV:  cpu time  118.2088: real time   29.9373
       DOS:  cpu time    0.3986: real time    0.1167
    CHARGE:  cpu time    1.7139: real time    0.4308
    MIXING:  cpu time    0.0481: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  122.8824: real time   31.1294

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.2066491E+00  (-0.1590744E-01)
 number of electron    3072.0000685 magnetization 
 augmentation part      927.9841552 magnetization 

  free energy =  -0.197017714538E+04  energy without entropy=  -0.197035082629E+04


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




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


    POTLOK:  cpu time    0.3967: real time    0.1056
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  124.0593: real time   31.3551
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6420: real time    0.4106
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  126.5930: real time   31.9952

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1304449E-01  (-0.1359548E-01)
 number of electron    3072.0000685 magnetization 
 augmentation part      927.9781793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5058
  2.0965  1.7124  1.7124  1.1298  1.1298  1.0682  1.0682  0.6517  0.6517  0.6346
  0.4530  0.4530  0.3788  0.3788  0.3481  0.0765  0.0765  0.1159  0.1295  0.1431
  0.1431  0.2852  0.2705  0.2705  0.1713  0.1713  0.2497  0.2449  0.2286  0.2286
  0.2198  0.1977  0.2012  0.2055  0.2080

  free energy =  -0.197019018987E+04  energy without entropy=  -0.197036431505E+04


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




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


    POTLOK:  cpu time    0.3983: real time    0.1047
    SETDIJ:  cpu time    0.3318: real time    0.0834
     EDDAV:  cpu time  121.7389: real time   30.7719
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6219: real time    0.4055
    MIXING:  cpu time    0.1241: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  124.2349: real time   31.4018

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1446241E-03  (-0.6591648E-03)
 number of electron    3072.0000685 magnetization 
 augmentation part      927.9820295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5083
  2.0989  1.7187  1.7187  1.1963  1.1963  1.0383  1.0383  0.7499  0.7499  0.6556
  0.4421  0.4421  0.4815  0.3776  0.3544  0.0764  0.0764  0.1160  0.1291  0.1408
  0.1408  0.2873  0.2705  0.2705  0.1703  0.1703  0.2520  0.2429  0.2258  0.2258
  0.2136  0.2136  0.1970  0.1993  0.2130  0.2069

  free energy =  -0.197019004525E+04  energy without entropy=  -0.197036313418E+04


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




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


    POTLOK:  cpu time    0.4027: real time    0.1054
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  125.8833: real time   31.8082
       DOS:  cpu time    0.0173: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  126.6276: real time   31.9992

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.5512492E-04  (-0.9957952E-04)
 number of electron    3072.0000685 magnetization 
 augmentation part      927.9820295 magnetization 

  free energy =  -0.197018999012E+04  energy without entropy=  -0.197036357444E+04


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




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


    CHARGE:  cpu time    1.6261: real time    0.4037
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6408: real time    2.1612
    FORCOR:  cpu time    1.0477: real time    0.2617
    FORHAR:  cpu time    0.6057: real time    0.1515
    MIXING:  cpu time    0.1251: real time    0.0313
    OFIELD:  cpu time    0.0014: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.18999012 eV

  energy  without entropy=    -1970.36357444  energy(sigma->0) =    -1970.24785156
 
 d Force =-0.1935508E+00[-0.310E+00,-0.767E-01]  d Energy =-0.1937554E+00 0.205E-03
 d Force =-0.4075617E+02[-0.511E+02,-0.305E+02]  d Ewald  =-0.4075519E+02-0.989E-03


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


    POTLOK:  cpu time    1.0342: real time    0.2646


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


scaling velocities: factor=    1.0037
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0359: real time    0.0121

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.189990  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.820790 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4129: real time   10.8801
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.9272: real time    3.4834
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  566.9771: real time  144.4850


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


    POTLOK:  cpu time    1.0224: real time    0.2573
    SETDIJ:  cpu time    1.2673: real time    0.3174
     EDDAV:  cpu time  116.8515: real time   29.6122
       DOS:  cpu time    0.4135: real time    0.1327
    CHARGE:  cpu time    1.5522: real time    0.3908
    MIXING:  cpu time    0.0465: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  121.1560: real time   30.7227

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.1964641E+00  (-0.1641187E-01)
 number of electron    3072.0000895 magnetization 
 augmentation part      927.9555886 magnetization 

  free energy =  -0.196999358116E+04  energy without entropy=  -0.197016096901E+04


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




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


    POTLOK:  cpu time    0.4028: real time    0.1049
    SETDIJ:  cpu time    0.3325: real time    0.0837
     EDDAV:  cpu time  123.9450: real time   31.3215
       DOS:  cpu time    0.0156: real time    0.0039
    CHARGE:  cpu time    1.6259: real time    0.4082
    MIXING:  cpu time    0.1286: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time  126.4482: real time   31.9550

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1288872E-01  (-0.1311968E-01)
 number of electron    3072.0000895 magnetization 
 augmentation part      927.9608116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5018
  2.0976  1.7291  1.7291  1.2073  1.2073  1.0344  1.0344  0.8718  0.8718  0.5965
  0.4477  0.4477  0.4229  0.4229  0.3491  0.0762  0.0762  0.2922  0.2922  0.1143
  0.1290  0.1399  0.1399  0.2865  0.1691  0.1691  0.2711  0.2565  0.2294  0.2294
  0.2472  0.2412  0.1975  0.2164  0.2053  0.2053  0.2047  0.2105

  free energy =  -0.197000646988E+04  energy without entropy=  -0.197017415333E+04


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




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


    POTLOK:  cpu time    0.3981: real time    0.1033
    SETDIJ:  cpu time    0.3337: real time    0.0824
     EDDAV:  cpu time  121.8035: real time   30.7855
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6233: real time    0.4060
    MIXING:  cpu time    0.1295: real time    0.0339
    --------------------------------------------
      LOOP:  cpu time  124.3054: real time   31.4155

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4007294E-03  (-0.6274030E-03)
 number of electron    3072.0000895 magnetization 
 augmentation part      927.9567434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5065
  2.0977  1.7523  1.7523  1.2111  1.2111  1.0370  1.0370  0.8815  0.8815  0.6697
  0.6697  0.4492  0.4492  0.3907  0.3907  0.3669  0.0763  0.0763  0.2914  0.2870
  0.2870  0.1162  0.1290  0.1387  0.1387  0.2554  0.2264  0.2264  0.1656  0.2446
  0.1732  0.2350  0.1967  0.1967  0.1968  0.2136  0.2136  0.2154  0.2052

  free energy =  -0.197000606915E+04  energy without entropy=  -0.197017338020E+04


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




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


    POTLOK:  cpu time    0.3992: real time    0.1048
    SETDIJ:  cpu time    0.3457: real time    0.0853
     EDDAV:  cpu time  118.9788: real time   30.0820
       DOS:  cpu time    0.5382: real time   36.1929
    --------------------------------------------
      LOOP:  cpu time  120.2618: real time   66.4688

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2972665E-04  (-0.9328945E-04)
 number of electron    3072.0000895 magnetization 
 augmentation part      927.9567434 magnetization 

  free energy =  -0.197000603942E+04  energy without entropy=  -0.197017363246E+04


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




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


    CHARGE:  cpu time    1.5604: real time    0.3920
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.4785: real time    2.1210
    FORCOR:  cpu time    1.0466: real time    0.2613
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1475: real time    0.0369
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.00603942 eV

  energy  without entropy=    -1970.17363246  energy(sigma->0) =    -1970.06190377
 
 d Force =-0.1835523E+00[-0.304E+00,-0.629E-01]  d Energy =-0.1839507E+00 0.398E-03
 d Force =-0.4014781E+02[-0.504E+02,-0.299E+02]  d Ewald  =-0.4014702E+02-0.788E-03


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


    POTLOK:  cpu time    1.2445: real time    6.8084


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


scaling velocities: factor=    1.0035
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.006039  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.636839 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.1693: real time   10.8577
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.6764: real time    3.4204
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  558.2186: real time  185.3078


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


    POTLOK:  cpu time    1.0563: real time    0.2657
    SETDIJ:  cpu time    0.6639: real time    0.1661
     EDDAV:  cpu time  119.8957: real time   30.3551
       DOS:  cpu time    0.0721: real time    0.0180
    CHARGE:  cpu time    1.5697: real time    0.3925
    MIXING:  cpu time    0.0457: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  123.3052: real time   31.2094

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1884247E+00  (-0.1629633E-01)
 number of electron    3072.0000915 magnetization 
 augmentation part      927.9279988 magnetization 

  free energy =  -0.196981764447E+04  energy without entropy=  -0.196998029411E+04


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




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


    POTLOK:  cpu time    0.4229: real time    0.1141
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  124.0240: real time   31.3489
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6400: real time    0.4101
    MIXING:  cpu time    0.1245: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  126.5546: real time   31.9901

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1378697E-01  (-0.1375572E-01)
 number of electron    3072.0000914 magnetization 
 augmentation part      927.9210772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4650
  1.6677  1.6677  1.1945  1.1945  0.9778  0.9778  0.8479  0.8479  0.7822  0.4909
  0.4909  0.4176  0.4079  0.4079  0.3192  0.0770  0.0770  0.2812  0.2812  0.1163
  0.1288  0.1407  0.1407  0.2319  0.2319  0.1729  0.1729  0.2461  0.2461  0.2365
  0.2365  0.1992  0.1992  0.2169  0.2048  0.2106

  free energy =  -0.196983143144E+04  energy without entropy=  -0.196999429717E+04


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




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


    POTLOK:  cpu time    0.4301: real time    0.1142
    SETDIJ:  cpu time    0.3253: real time    0.0814
     EDDAV:  cpu time  121.9352: real time   30.8233
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6204: real time    0.4060
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  124.4555: real time   31.4611

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5041243E-03  (-0.7551192E-03)
 number of electron    3072.0000914 magnetization 
 augmentation part      927.9243072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4709
  1.6579  1.6579  1.1686  1.1686  0.9497  0.9497  0.9713  0.9713  0.8118  0.5893
  0.5893  0.3927  0.3927  0.4689  0.4104  0.0770  0.0770  0.2976  0.2976  0.1164
  0.1293  0.1407  0.1407  0.1715  0.1715  0.2291  0.2291  0.1951  0.1951  0.2472
  0.2472  0.2326  0.2326  0.2308  0.2012  0.2048  0.2101

  free energy =  -0.196983092731E+04  energy without entropy=  -0.196999361956E+04


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




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


    POTLOK:  cpu time    0.3912: real time    0.1026
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  119.8794: real time   30.3066
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  120.6134: real time   30.4950

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.3649940E-04  (-0.9473874E-04)
 number of electron    3072.0000914 magnetization 
 augmentation part      927.9243072 magnetization 

  free energy =  -0.196983096381E+04  energy without entropy=  -0.196999379557E+04


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




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


    CHARGE:  cpu time    1.6197: real time    0.4050
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6271: real time    2.1576
    FORCOR:  cpu time    1.0476: real time    0.2616
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1288: real time    0.0322
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.83096381 eV

  energy  without entropy=    -1969.99379557  energy(sigma->0) =    -1969.88524107
 
 d Force =-0.1761374E+00[-0.297E+00,-0.552E-01]  d Energy =-0.1750756E+00-0.106E-02
 d Force =-0.3907653E+02[-0.493E+02,-0.289E+02]  d Ewald  =-0.3907595E+02-0.583E-03


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


    POTLOK:  cpu time    1.0355: real time    0.2649


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


scaling velocities: factor=    1.0033
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.830964  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.461764 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4818: real time   10.9341
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.8591: real time    3.4660
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  561.5713: real time  143.1466


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


    POTLOK:  cpu time    0.7361: real time    0.1858
    SETDIJ:  cpu time    0.8035: real time    0.2010
     EDDAV:  cpu time  120.6155: real time   30.4915
       DOS:  cpu time    0.3517: real time    0.0884
    CHARGE:  cpu time    1.5909: real time    0.3980
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  124.1471: real time   31.3771

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1809779E+00  (-0.1736424E-01)
 number of electron    3072.0000918 magnetization 
 augmentation part      927.8892574 magnetization 

  free energy =  -0.196964994944E+04  energy without entropy=  -0.196980876223E+04


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




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


    POTLOK:  cpu time    0.4017: real time    0.1048
    SETDIJ:  cpu time    0.3312: real time    0.0832
     EDDAV:  cpu time  125.4354: real time   31.6928
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6342: real time    0.4088
    MIXING:  cpu time    0.1380: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  127.9579: real time   32.3286

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1573723E-01  (-0.1616595E-01)
 number of electron    3072.0000918 magnetization 
 augmentation part      927.8905714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4658
  1.6608  1.6608  1.1977  1.1977  1.0057  1.0057  0.9413  0.9413  0.8159  0.5622
  0.5622  0.4518  0.4518  0.4556  0.3909  0.0772  0.0772  0.3159  0.3159  0.3124
  0.1182  0.1296  0.1397  0.1397  0.2316  0.2316  0.1720  0.1720  0.2538  0.2538
  0.2332  0.2332  0.2399  0.1978  0.1978  0.1994  0.2029  0.2090  0.2124

  free energy =  -0.196966568667E+04  energy without entropy=  -0.196982472204E+04


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




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


    POTLOK:  cpu time    0.4137: real time    0.1086
    SETDIJ:  cpu time    0.3296: real time    0.0828
     EDDAV:  cpu time  119.4829: real time   30.2048
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6147: real time    0.4037
    MIXING:  cpu time    0.1482: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  122.0061: real time   30.8413

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2425661E-03  (-0.6588292E-03)
 number of electron    3072.0000919 magnetization 
 augmentation part      927.8896539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4568
  1.5820  1.5820  1.2093  1.2093  1.0576  1.0576  0.7608  0.7608  0.6329  0.6329
  0.4331  0.3823  0.3823  0.0805  0.0805  0.3137  0.2922  0.1199  0.1288  0.1407
  0.1407  0.2426  0.2426  0.2529  0.1714  0.1714  0.1870  0.1870  0.2432  0.2365
  0.2268  0.2142  0.2142  0.2066  0.2124

  free energy =  -0.196966544410E+04  energy without entropy=  -0.196982418692E+04


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




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


    POTLOK:  cpu time    0.3906: real time    0.1040
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  119.2570: real time   30.1487
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6257: real time    0.4065
    MIXING:  cpu time    0.1228: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  121.7387: real time   30.7756

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.7098634E-04  (-0.1045406E-03)
 number of electron    3072.0000918 magnetization 
 augmentation part      927.9031690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4598
  1.5680  1.5680  1.2315  1.2315  1.1036  1.1036  0.7748  0.7748  0.6890  0.6890
  0.3794  0.3794  0.4501  0.0799  0.0799  0.3232  0.3232  0.1199  0.1292  0.1417
  0.1417  0.2730  0.2472  0.2472  0.1735  0.1735  0.1867  0.1867  0.2397  0.2397
  0.2253  0.2253  0.2192  0.2152  0.2062  0.2117

  free energy =  -0.196966537312E+04  energy without entropy=  -0.196982411106E+04


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4088: real time    0.1071
    SETDIJ:  cpu time    0.3311: real time    0.0834
     EDDAV:  cpu time   90.5956: real time   22.9768
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   91.3527: real time   23.1716

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.2565316E-04  (-0.3571522E-04)
 number of electron    3072.0000918 magnetization 
 augmentation part      927.9031690 magnetization 

  free energy =  -0.196966534747E+04  energy without entropy=  -0.196982406497E+04


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




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


    CHARGE:  cpu time    1.6062: real time    0.3995
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6232: real time    2.1566
    FORCOR:  cpu time    1.0467: real time    0.2614
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1256: real time    0.0315
    OFIELD:  cpu time    0.0014: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.66534747 eV

  energy  without entropy=    -1969.82406497  energy(sigma->0) =    -1969.71825330
 
 d Force =-0.1658075E+00[-0.285E+00,-0.466E-01]  d Energy =-0.1656163E+00-0.191E-03
 d Force =-0.3757619E+02[-0.477E+02,-0.274E+02]  d Ewald  =-0.3757586E+02-0.333E-03


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


    POTLOK:  cpu time    1.0297: real time    0.2631


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


scaling velocities: factor=    1.0032
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0260: real time    0.0088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.665347  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.296147 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.8919: real time   10.9525
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   14.0723: real time    3.5201
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  654.8841: real time  166.6619


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


    POTLOK:  cpu time    1.3015: real time    0.3272
    SETDIJ:  cpu time    1.5034: real time    0.3765
     EDDAV:  cpu time  121.1051: real time   30.6426
       DOS:  cpu time    0.2966: real time    0.0865
    CHARGE:  cpu time    1.7903: real time    0.4499
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  126.0452: real time   31.8947

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1738601E+00  (-0.1906193E-01)
 number of electron    3072.0000886 magnetization 
 augmentation part      927.8971929 magnetization 

  free energy =  -0.196949151306E+04  energy without entropy=  -0.196964675727E+04


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




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


    POTLOK:  cpu time    0.4004: real time    0.1044
    SETDIJ:  cpu time    0.3360: real time    0.0850
     EDDAV:  cpu time  125.2767: real time   31.6591
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6158: real time    0.4040
    MIXING:  cpu time    0.1337: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  127.7800: real time   32.2904

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1764298E-01  (-0.1815788E-01)
 number of electron    3072.0000886 magnetization 
 augmentation part      927.8805342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4743
  1.5584  1.5527  1.5527  1.1794  1.1794  1.0919  0.9568  0.9568  0.6421  0.6421
  0.6214  0.4480  0.4480  0.4132  0.0789  0.0789  0.3177  0.1176  0.1295  0.1407
  0.1407  0.2725  0.2725  0.2583  0.2583  0.2346  0.2346  0.1661  0.1692  0.2439
  0.2366  0.1927  0.1927  0.2204  0.2130  0.2130  0.2026  0.1936

  free energy =  -0.196950915605E+04  energy without entropy=  -0.196966515118E+04


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




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


    POTLOK:  cpu time    0.3959: real time    0.1032
    SETDIJ:  cpu time    0.3325: real time    0.0838
     EDDAV:  cpu time  124.8891: real time   31.5591
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6422: real time    0.4080
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  127.4133: real time   32.1928

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4576617E-03  (-0.1057439E-02)
 number of electron    3072.0000886 magnetization 
 augmentation part      927.8821185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4780
  1.5946  1.5946  1.5958  1.1383  1.1383  1.0872  0.9780  0.9780  0.7329  0.7329
  0.6603  0.4629  0.4629  0.3937  0.3937  0.0786  0.0786  0.3066  0.1146  0.2824
  0.1296  0.1405  0.1405  0.2431  0.2431  0.1660  0.1678  0.2555  0.1890  0.1890
  0.2424  0.2424  0.2259  0.2259  0.1869  0.2236  0.2067  0.2067  0.2105

  free energy =  -0.196950869838E+04  energy without entropy=  -0.196966456957E+04


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




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


    POTLOK:  cpu time    0.3868: real time    0.1030
    SETDIJ:  cpu time    0.3667: real time    0.0953
     EDDAV:  cpu time  125.4163: real time   31.6904
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6167: real time    0.4043
    MIXING:  cpu time    0.1479: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  127.9517: real time   32.3343

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1951947E-04  (-0.1615500E-03)
 number of electron    3072.0000886 magnetization 
 augmentation part      927.8781182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4525
  1.6608  1.2114  1.1049  1.1049  1.0540  0.9546  0.9546  0.6187  0.6187  0.6597
  0.4372  0.4372  0.4191  0.3556  0.3556  0.0818  0.2912  0.1199  0.1285  0.1421
  0.1421  0.2710  0.1692  0.1793  0.1793  0.2405  0.2405  0.1892  0.1959  0.1959
  0.2287  0.2287  0.2189  0.2215  0.2252

  free energy =  -0.196950871790E+04  energy without entropy=  -0.196966440067E+04


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3954: real time    0.1030
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time   88.9219: real time   22.5549
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   89.6614: real time   22.7441

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.2276246E-04  (-0.4026798E-04)
 number of electron    3072.0000886 magnetization 
 augmentation part      927.8781182 magnetization 

  free energy =  -0.196950869514E+04  energy without entropy=  -0.196966466095E+04


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




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


    CHARGE:  cpu time    1.6206: real time    0.4051
    FORLOC:  cpu time    0.5517: real time    0.1380
    FORNL :  cpu time    8.6385: real time    2.1600
    FORCOR:  cpu time    1.0532: real time    0.2642
    FORHAR:  cpu time    0.6058: real time    0.1515
    MIXING:  cpu time    0.1204: real time    0.0301
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.50869514 eV

  energy  without entropy=    -1969.66466095  energy(sigma->0) =    -1969.56068374
 
 d Force =-0.1560764E+00[-0.279E+00,-0.335E-01]  d Energy =-0.1566523E+00 0.576E-03
 d Force =-0.3570337E+02[-0.458E+02,-0.256E+02]  d Ewald  =-0.3570331E+02-0.533E-04


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


    POTLOK:  cpu time    1.0452: real time    0.2687


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


scaling velocities: factor=    1.0030
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.508695  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.139495 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2394: real time   10.8968
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.8854: real time    3.4723
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  665.7026: real time  169.5241


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


    POTLOK:  cpu time    0.7075: real time    0.1785
    SETDIJ:  cpu time    1.2706: real time    0.3181
     EDDAV:  cpu time  121.7482: real time   30.7914
       DOS:  cpu time    0.3115: real time    0.0976
    CHARGE:  cpu time    1.5617: real time    0.3928
    MIXING:  cpu time    0.0453: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  125.6467: real time   31.7902

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1670965E+00  (-0.2017020E-01)
 number of electron    3072.0000804 magnetization 
 augmentation part      927.8444854 magnetization 

  free energy =  -0.196934162145E+04  energy without entropy=  -0.196949410870E+04


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




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


    POTLOK:  cpu time    0.4024: real time    0.1049
    SETDIJ:  cpu time    0.3273: real time    0.0820
     EDDAV:  cpu time  125.1028: real time   31.6159
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6385: real time    0.4097
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.6174: real time   32.2492

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2464964E-01  (-0.2213011E-01)
 number of electron    3072.0000803 magnetization 
 augmentation part      927.8309137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4515
  1.6580  1.2530  1.1108  1.1108  1.0973  1.0973  1.0205  0.6358  0.6358  0.6806
  0.4632  0.4632  0.4514  0.3735  0.3735  0.0817  0.1174  0.2848  0.2713  0.2713
  0.1288  0.1404  0.1404  0.1533  0.1796  0.1796  0.1667  0.2287  0.2287  0.2415
  0.2372  0.2212  0.2245  0.1874  0.1974  0.1974  0.1997

  free energy =  -0.196936627109E+04  energy without entropy=  -0.196952321472E+04


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




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


    POTLOK:  cpu time    0.4135: real time    0.1120
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  127.1459: real time   32.1213
       DOS:  cpu time    0.0164: real time    0.0041
    CHARGE:  cpu time    1.6178: real time    0.4049
    MIXING:  cpu time    0.1321: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  129.6529: real time   32.7573

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.6258361E-02  (-0.3523243E-02)
 number of electron    3072.0000804 magnetization 
 augmentation part      927.8371767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4511
  1.6614  1.2585  1.1091  1.1091  1.0913  1.0913  1.0168  0.6592  0.6592  0.6664
  0.5570  0.4601  0.4601  0.4026  0.3399  0.3399  0.0815  0.3107  0.1148  0.1280
  0.1435  0.1435  0.1535  0.1694  0.1694  0.1689  0.2548  0.2492  0.2492  0.2280
  0.2280  0.2372  0.2235  0.2235  0.1858  0.1983  0.1989  0.1989

  free energy =  -0.196936001273E+04  energy without entropy=  -0.196951318840E+04


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




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


    POTLOK:  cpu time    0.3993: real time    0.1039
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  125.7057: real time   31.7615
       DOS:  cpu time    0.0161: real time    0.0042
    CHARGE:  cpu time    1.6442: real time    0.4088
    MIXING:  cpu time    0.1377: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.2298: real time   32.3946

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1789414E-03  (-0.3508632E-03)
 number of electron    3072.0000804 magnetization 
 augmentation part      927.8384353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4526
  1.6811  1.2522  1.1107  1.1107  1.0843  1.0843  0.9442  0.9442  0.6617  0.6015
  0.6015  0.4613  0.4613  0.4121  0.0816  0.3470  0.3470  0.3260  0.1148  0.1285
  0.1410  0.1410  0.2839  0.1534  0.1554  0.1798  0.1798  0.1843  0.2529  0.2400
  0.2400  0.2442  0.2295  0.2295  0.2225  0.2225  0.1996  0.1996  0.1979

  free energy =  -0.196936019167E+04  energy without entropy=  -0.196951364707E+04


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3950: real time    0.1027
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  106.5738: real time   26.9719
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  107.3123: real time   27.1605

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.1605623E-04  (-0.5772014E-04)
 number of electron    3072.0000804 magnetization 
 augmentation part      927.8384353 magnetization 

  free energy =  -0.196936017561E+04  energy without entropy=  -0.196951348968E+04


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




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


    CHARGE:  cpu time    1.6047: real time    0.4012
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6480: real time    2.1636
    FORCOR:  cpu time    1.0482: real time    0.2620
    FORHAR:  cpu time    0.6073: real time    0.1518
    MIXING:  cpu time    0.1475: real time    0.0369
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.36017561 eV

  energy  without entropy=    -1969.51348968  energy(sigma->0) =    -1969.41128030
 
 d Force =-0.1485357E+00[-0.271E+00,-0.264E-01]  d Energy =-0.1485195E+00-0.162E-04
 d Force =-0.3349286E+02[-0.436E+02,-0.234E+02]  d Ewald  =-0.3349307E+02 0.209E-03


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


    POTLOK:  cpu time    1.0281: real time    0.2629


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


scaling velocities: factor=    1.0028
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0069: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.360176  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.990975 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4020: real time   10.8884
    FEWALD:  cpu time    0.1491: real time    0.0379
    ORTHCH:  cpu time   14.0202: real time    3.5067
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  685.4610: real time  174.4064


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


    POTLOK:  cpu time    0.7146: real time    0.1804
    SETDIJ:  cpu time    1.3935: real time    0.3485
     EDDAV:  cpu time  123.7032: real time   31.3333
       DOS:  cpu time    0.3874: real time    0.1059
    CHARGE:  cpu time    1.5669: real time    0.3939
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  127.8136: real time   32.3739

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1595164E+00  (-0.2090930E-01)
 number of electron    3072.0001040 magnetization 
 augmentation part      927.7924453 magnetization 

  free energy =  -0.196920067528E+04  energy without entropy=  -0.196935258178E+04


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




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


    POTLOK:  cpu time    0.4056: real time    0.1060
    SETDIJ:  cpu time    0.3272: real time    0.0820
     EDDAV:  cpu time  128.6196: real time   32.4968
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6240: real time    0.4061
    MIXING:  cpu time    0.1251: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  131.1193: real time   33.1268

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.3774499E-01  (-0.2641120E-01)
 number of electron    3072.0001041 magnetization 
 augmentation part      927.7881083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4428
  1.7330  1.1384  1.1384  1.0400  0.9275  0.9275  0.9137  0.6531  0.6531  0.4277
  0.4277  0.4952  0.4570  0.4570  0.3443  0.0988  0.3141  0.1136  0.1321  0.1321
  0.1448  0.2804  0.2617  0.2617  0.1811  0.1811  0.2415  0.1805  0.1853  0.2246
  0.2246  0.2220  0.2220  0.2082  0.2003  0.1980

  free energy =  -0.196923842028E+04  energy without entropy=  -0.196939190192E+04


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




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


    POTLOK:  cpu time    0.4079: real time    0.1071
    SETDIJ:  cpu time    0.3282: real time    0.0823
     EDDAV:  cpu time  131.3008: real time   33.1611
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6376: real time    0.4096
    MIXING:  cpu time    0.1285: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  133.8207: real time   33.7967

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1867392E-01  (-0.8954222E-02)
 number of electron    3072.0001039 magnetization 
 augmentation part      927.8114097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4362
  1.7330  1.1389  1.1389  1.0481  0.9292  0.9292  0.9082  0.6496  0.6496  0.4938
  0.4271  0.4271  0.4535  0.4535  0.0777  0.3446  0.3205  0.1113  0.1330  0.1330
  0.1439  0.1783  0.1783  0.2696  0.2696  0.2534  0.2534  0.2479  0.1783  0.1823
  0.1991  0.2028  0.2028  0.2209  0.2209  0.2213  0.2149

  free energy =  -0.196921974635E+04  energy without entropy=  -0.196937044866E+04


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




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


    POTLOK:  cpu time    0.3967: real time    0.1033
    SETDIJ:  cpu time    0.3378: real time    0.0855
     EDDAV:  cpu time  129.2135: real time   32.6355
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6232: real time    0.4058
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  131.7209: real time   33.2677

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.6380316E-03  (-0.1004860E-02)
 number of electron    3072.0001040 magnetization 
 augmentation part      927.8147298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4375
  1.7382  1.1370  1.1370  0.9390  0.9390  1.0478  0.8750  0.6548  0.6548  0.6723
  0.4813  0.4106  0.4106  0.4272  0.4272  0.0733  0.3515  0.1022  0.3006  0.3006
  0.1332  0.1332  0.1410  0.1437  0.2613  0.2613  0.1788  0.1788  0.2434  0.1820
  0.2225  0.2225  0.2215  0.2215  0.2110  0.1945  0.1945  0.1994

  free energy =  -0.196921910832E+04  energy without entropy=  -0.196937016845E+04


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3709: real time    0.0963
    SETDIJ:  cpu time    0.3515: real time    0.0887
     EDDAV:  cpu time  123.2670: real time   31.1538
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6357: real time    0.4091
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  125.7790: real time   31.7864

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.4725676E-04  (-0.2112723E-03)
 number of electron    3072.0001040 magnetization 
 augmentation part      927.8155354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4376
  1.7300  1.1364  1.1364  1.1010  0.9397  0.9397  0.8048  0.8048  0.6651  0.6651
  0.5490  0.4009  0.4009  0.4105  0.4105  0.3660  0.0720  0.3229  0.3229  0.1047
  0.2678  0.2678  0.1301  0.1301  0.1368  0.1514  0.1812  0.1812  0.2438  0.2209
  0.2209  0.2284  0.2216  0.2216  0.1837  0.1973  0.1973  0.2047  0.1946

  free energy =  -0.196921915558E+04  energy without entropy=  -0.196937057363E+04


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1091
    SETDIJ:  cpu time    0.3450: real time    0.0853
     EDDAV:  cpu time   84.0013: real time   21.3206
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   84.7610: real time   21.5196

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5185284E-04  (-0.3713358E-04)
 number of electron    3072.0001040 magnetization 
 augmentation part      927.8155354 magnetization 

  free energy =  -0.196921910373E+04  energy without entropy=  -0.196937026748E+04


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




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


    CHARGE:  cpu time    1.5859: real time    0.3971
    FORLOC:  cpu time    0.5509: real time    0.1377
    FORNL :  cpu time    8.6714: real time    2.1686
    FORCOR:  cpu time    1.0506: real time    0.2627
    FORHAR:  cpu time    0.6060: real time    0.1515
    MIXING:  cpu time    0.1471: real time    0.0368
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.21910373 eV

  energy  without entropy=    -1969.37026748  energy(sigma->0) =    -1969.26949164
 
 d Force =-0.1413960E+00[-0.265E+00,-0.175E-01]  d Energy =-0.1410719E+00-0.324E-03
 d Force =-0.3097941E+02[-0.410E+02,-0.209E+02]  d Ewald  =-0.3097997E+02 0.562E-03


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


    POTLOK:  cpu time    1.0548: real time    0.2714


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


scaling velocities: factor=    1.0027
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0220: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.219104  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.849903 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3317: real time   10.8895
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   14.0744: real time    3.5208
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  802.6178: real time  204.1016


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


    POTLOK:  cpu time    0.6730: real time    0.1701
    SETDIJ:  cpu time    1.4759: real time    0.3694
     EDDAV:  cpu time  124.6659: real time   31.6024
       DOS:  cpu time    0.0028: real time    0.0030
    CHARGE:  cpu time    1.5663: real time    0.3937
    MIXING:  cpu time    0.0448: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  128.4308: real time   32.5503

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1550097E+00  (-0.2274445E-01)
 number of electron    3072.0001670 magnetization 
 augmentation part      927.8053692 magnetization 

  free energy =  -0.196906414591E+04  energy without entropy=  -0.196921257014E+04


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




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


    POTLOK:  cpu time    0.4235: real time    0.1103
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time  125.2714: real time   31.6557
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6198: real time    0.4050
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  127.7829: real time   32.2883

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2185104E-01  (-0.2223209E-01)
 number of electron    3072.0001669 magnetization 
 augmentation part      927.7902735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4304
  1.7321  1.0473  1.0473  0.9313  0.9313  0.8240  0.8240  0.6190  0.6190  0.4981
  0.4981  0.5597  0.5597  0.3596  0.0745  0.3116  0.3116  0.1047  0.2799  0.1360
  0.1360  0.1298  0.2427  0.2427  0.2474  0.1725  0.1841  0.1841  0.2308  0.2308
  0.1820  0.2268  0.2163  0.1968  0.1968  0.2039

  free energy =  -0.196908599696E+04  energy without entropy=  -0.196923559058E+04


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




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


    POTLOK:  cpu time    0.4348: real time    0.1190
    SETDIJ:  cpu time    0.3253: real time    0.0816
     EDDAV:  cpu time  122.8202: real time   31.0383
       DOS:  cpu time    0.0161: real time    0.0041
    CHARGE:  cpu time    1.6301: real time    0.4076
    MIXING:  cpu time    0.1277: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  125.3543: real time   31.6825

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5078638E-03  (-0.1067219E-02)
 number of electron    3072.0001670 magnetization 
 augmentation part      927.7882045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4349
  1.7285  1.0847  1.0847  0.9771  0.9771  0.8360  0.8360  0.6323  0.6323  0.5212
  0.5212  0.5491  0.5491  0.4369  0.3477  0.0752  0.1048  0.2968  0.2850  0.2850
  0.1347  0.1347  0.1302  0.2430  0.2430  0.2414  0.2414  0.1838  0.1838  0.1724
  0.2280  0.1799  0.1858  0.2176  0.2110  0.2030  0.1980

  free energy =  -0.196908548909E+04  energy without entropy=  -0.196923408772E+04


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




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


    POTLOK:  cpu time    0.4027: real time    0.1055
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  134.0416: real time   33.8507
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6211: real time    0.4053
    MIXING:  cpu time    0.1318: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  136.5400: real time   34.4804

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.6324524E-04  (-0.1621160E-03)
 number of electron    3072.0001670 magnetization 
 augmentation part      927.7857177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4336
  1.7234  1.0882  1.0882  1.0195  1.0195  0.8529  0.8529  0.6627  0.6627  0.5202
  0.5202  0.5468  0.5468  0.4176  0.0755  0.3489  0.1053  0.3046  0.2872  0.2872
  0.1314  0.1314  0.1366  0.2654  0.2367  0.2367  0.1659  0.1798  0.1798  0.2416
  0.1811  0.2224  0.2224  0.2175  0.1979  0.1979  0.2015  0.2015

  free energy =  -0.196908555234E+04  energy without entropy=  -0.196923453053E+04


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4062: real time    0.1062
    SETDIJ:  cpu time    0.3344: real time    0.0845
     EDDAV:  cpu time   81.4485: real time   20.6817
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.2063: real time   20.8767

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.5474989E-04  (-0.2777803E-04)
 number of electron    3072.0001670 magnetization 
 augmentation part      927.7857177 magnetization 

  free energy =  -0.196908549759E+04  energy without entropy=  -0.196923435571E+04


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




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


    CHARGE:  cpu time    1.6145: real time    0.4037
    FORLOC:  cpu time    0.5518: real time    0.1380
    FORNL :  cpu time    8.6464: real time    2.1623
    FORCOR:  cpu time    1.0321: real time    0.2613
    FORHAR:  cpu time    0.6181: real time    0.1516
    MIXING:  cpu time    0.1345: real time    0.0337
    OFIELD:  cpu time    0.0017: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.08549759 eV

  energy  without entropy=    -1969.23435571  energy(sigma->0) =    -1969.13511696
 
 d Force =-0.1345393E+00[-0.258E+00,-0.112E-01]  d Energy =-0.1336061E+00-0.933E-03
 d Force =-0.2819883E+02[-0.382E+02,-0.182E+02]  d Ewald  =-0.2819966E+02 0.823E-03


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


    POTLOK:  cpu time    1.0519: real time    0.2702


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


scaling velocities: factor=    1.0026
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0250: real time    0.0092

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.085498  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.716297 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5289: real time   10.9044
    FEWALD:  cpu time    0.1521: real time    0.0386
    ORTHCH:  cpu time   14.0691: real time    3.5185
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  667.5505: real time  169.9826


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


    POTLOK:  cpu time    0.3837: real time    0.0981
    SETDIJ:  cpu time    1.2869: real time    0.3223
     EDDAV:  cpu time  127.2543: real time   32.2458
       DOS:  cpu time    0.4166: real time    0.1637
    CHARGE:  cpu time    1.5462: real time    0.3889
    MIXING:  cpu time    0.0497: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time  130.9397: real time   33.2319

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1472220E+00  (-0.2035671E-01)
 number of electron    3072.0002253 magnetization 
 augmentation part      927.7522112 magnetization 

  free energy =  -0.196893833035E+04  energy without entropy=  -0.196908491288E+04


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




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


    POTLOK:  cpu time    0.4710: real time    0.1323
    SETDIJ:  cpu time    0.3355: real time    0.0848
     EDDAV:  cpu time  127.1236: real time   32.1147
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6309: real time    0.4078
    MIXING:  cpu time    0.1507: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.7286: real time   32.7815

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1946133E-01  (-0.1992215E-01)
 number of electron    3072.0002253 magnetization 
 augmentation part      927.7531279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4426
  1.7244  1.0471  1.0471  0.9013  0.9013  0.8233  0.8233  0.6386  0.6386  0.6176
  0.5553  0.5553  0.4183  0.4183  0.0761  0.1101  0.3120  0.1289  0.1471  0.2774
  0.2774  0.2795  0.1655  0.2625  0.2435  0.2435  0.1927  0.1927  0.1880  0.1919
  0.2306  0.2306  0.2007  0.2183  0.2137

  free energy =  -0.196895779168E+04  energy without entropy=  -0.196910421501E+04


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




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


    POTLOK:  cpu time    0.4155: real time    0.1086
    SETDIJ:  cpu time    0.3258: real time    0.0815
     EDDAV:  cpu time  122.4059: real time   30.9381
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6214: real time    0.4054
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  124.9097: real time   31.5691

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.8747389E-04  (-0.5549955E-03)
 number of electron    3072.0002253 magnetization 
 augmentation part      927.7556563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4455
  1.7311  1.0989  1.0989  0.8592  0.8592  0.9075  0.9075  0.6366  0.6059  0.6059
  0.5987  0.5987  0.4238  0.4238  0.3885  0.0764  0.1115  0.2842  0.2842  0.1289
  0.2780  0.1479  0.2652  0.2441  0.2441  0.1637  0.2331  0.2252  0.2163  0.2163
  0.2113  0.1927  0.1927  0.1895  0.1960  0.1919

  free energy =  -0.196895787915E+04  energy without entropy=  -0.196910443911E+04


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




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


    POTLOK:  cpu time    0.4214: real time    0.1101
    SETDIJ:  cpu time    0.3346: real time    0.0845
     EDDAV:  cpu time  118.9290: real time   30.0647
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  119.7011: real time   30.2633

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6066926E-05  (-0.8991065E-04)
 number of electron    3072.0002253 magnetization 
 augmentation part      927.7556563 magnetization 

  free energy =  -0.196895787309E+04  energy without entropy=  -0.196910445219E+04


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




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


    CHARGE:  cpu time    1.6053: real time    0.4033
    FORLOC:  cpu time    0.5585: real time    0.1374
    FORNL :  cpu time    8.8276: real time    2.2226
    FORCOR:  cpu time    1.0441: real time    0.2613
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1259: real time    0.0315
    OFIELD:  cpu time    0.0020: real time    0.0005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.95787309 eV

  energy  without entropy=    -1969.10445219  energy(sigma->0) =    -1969.00673279
 
 d Force =-0.1279412E+00[-0.253E+00,-0.291E-02]  d Energy =-0.1276245E+00-0.317E-03
 d Force =-0.2519336E+02[-0.352E+02,-0.152E+02]  d Ewald  =-0.2519444E+02 0.108E-02


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


    POTLOK:  cpu time    1.0813: real time    0.2788


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


scaling velocities: factor=    1.0024
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0258: real time    0.0095

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.957873  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.588673 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6978: real time   10.8933
    FEWALD:  cpu time    0.1522: real time    0.0386
    ORTHCH:  cpu time   14.0517: real time    3.5147
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  572.8797: real time  146.0038


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


    POTLOK:  cpu time    1.5233: real time    0.3805
    SETDIJ:  cpu time    1.1024: real time    0.2760
     EDDAV:  cpu time  128.3854: real time   32.4776
       DOS:  cpu time    0.0191: real time    0.0050
    CHARGE:  cpu time    1.5919: real time    0.3980
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  132.6711: real time   33.5494

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1393719E+00  (-0.1975123E-01)
 number of electron    3072.0002428 magnetization 
 augmentation part      927.7328417 magnetization 

  free energy =  -0.196881850728E+04  energy without entropy=  -0.196896216461E+04


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




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


    POTLOK:  cpu time    0.4118: real time    0.1080
    SETDIJ:  cpu time    0.3326: real time    0.0838
     EDDAV:  cpu time  125.5778: real time   31.7234
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  128.1044: real time   32.3608

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1962752E-01  (-0.1954999E-01)
 number of electron    3072.0002427 magnetization 
 augmentation part      927.7349265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4374
  1.7316  1.1271  1.1271  0.8763  0.8763  0.9128  0.9128  0.6423  0.6423  0.6304
  0.5710  0.5710  0.4253  0.4253  0.0767  0.3322  0.3322  0.1084  0.1301  0.2864
  0.2837  0.2837  0.1444  0.2483  0.2483  0.1724  0.1724  0.1848  0.1937  0.1937
  0.1982  0.2074  0.2074  0.2374  0.2304  0.2304  0.2228  0.2228

  free energy =  -0.196883813480E+04  energy without entropy=  -0.196898277328E+04


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




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


    POTLOK:  cpu time    0.3978: real time    0.1035
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  120.2235: real time   30.3852
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6181: real time    0.4047
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  122.7206: real time   31.0139

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.6855858E-03  (-0.9741988E-03)
 number of electron    3072.0002428 magnetization 
 augmentation part      927.7348343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4395
  1.7269  1.1302  1.1302  0.8790  0.8790  0.9100  0.9100  0.6355  0.6265  0.6265
  0.5897  0.5897  0.4231  0.4231  0.4738  0.4738  0.0768  0.1101  0.1232  0.2898
  0.2898  0.1447  0.2797  0.2797  0.1605  0.2453  0.2453  0.1717  0.1801  0.2315
  0.2315  0.2285  0.2204  0.2204  0.1938  0.1938  0.2070  0.1923  0.1955

  free energy =  -0.196883744921E+04  energy without entropy=  -0.196898149281E+04


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3852: real time    0.1022
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  124.4424: real time   31.4435
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6358: real time    0.4090
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  126.9565: real time   32.0783

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.6142136E-04  (-0.1596830E-03)
 number of electron    3072.0002428 magnetization 
 augmentation part      927.7354979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4333
  1.7059  1.0692  1.0692  0.9129  0.9129  0.7972  0.6857  0.6857  0.5623  0.5623
  0.4952  0.4952  0.4231  0.4231  0.0766  0.1260  0.3007  0.2843  0.2843  0.1408
  0.1534  0.2595  0.1697  0.2445  0.2445  0.2324  0.2324  0.1941  0.1941  0.1846
  0.1862  0.2063  0.2063  0.2242  0.2192

  free energy =  -0.196883751063E+04  energy without entropy=  -0.196898138463E+04


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4007: real time    0.1045
    SETDIJ:  cpu time    0.3278: real time    0.0823
     EDDAV:  cpu time   91.9074: real time   23.3045
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   92.6533: real time   23.4957

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.5417044E-04  (-0.4606617E-04)
 number of electron    3072.0002428 magnetization 
 augmentation part      927.7354979 magnetization 

  free energy =  -0.196883745646E+04  energy without entropy=  -0.196898148166E+04


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




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


    CHARGE:  cpu time    1.6084: real time    0.4021
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6386: real time    2.1629
    FORCOR:  cpu time    1.0648: real time    0.2644
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1215: real time    0.0304
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.83745646 eV

  energy  without entropy=    -1968.98148166  energy(sigma->0) =    -1968.88546486
 
 d Force =-0.1214938E+00[-0.246E+00, 0.268E-02]  d Energy =-0.1204166E+00-0.108E-02
 d Force =-0.2200556E+02[-0.320E+02,-0.120E+02]  d Ewald  =-0.2200690E+02 0.135E-02


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


    POTLOK:  cpu time    1.0475: real time    0.2691


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


scaling velocities: factor=    1.0023
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0220: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.837456  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.468256 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.3925: real time   10.9187
    FEWALD:  cpu time    0.1492: real time    0.0387
    ORTHCH:  cpu time   14.1038: real time    3.5260
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  669.9033: real time  170.5389


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


    POTLOK:  cpu time    1.1994: real time    0.3021
    SETDIJ:  cpu time    1.1805: real time    0.2954
     EDDAV:  cpu time  130.6029: real time   33.0710
       DOS:  cpu time    0.7231: real time    0.1884
    CHARGE:  cpu time    1.5642: real time    0.3933
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  135.3265: real time   34.2650

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1348804E+00  (-0.2203712E-01)
 number of electron    3072.0002303 magnetization 
 augmentation part      927.7204736 magnetization 

  free energy =  -0.196870263021E+04  energy without entropy=  -0.196884392571E+04


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




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


    POTLOK:  cpu time    0.4219: real time    0.1113
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  127.1290: real time   32.1165
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6187: real time    0.4047
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.6351: real time   32.7484

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2346978E-01  (-0.2290287E-01)
 number of electron    3072.0002304 magnetization 
 augmentation part      927.7125429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4314
  1.7046  1.0641  1.0641  0.9357  0.9357  0.8580  0.7227  0.7227  0.5515  0.5515
  0.5471  0.5471  0.3990  0.3990  0.4433  0.0768  0.1283  0.1283  0.2915  0.2915
  0.2829  0.1490  0.2379  0.2379  0.2455  0.2455  0.1706  0.1810  0.1810  0.1861
  0.1981  0.1981  0.2332  0.2248  0.2194  0.2040  0.2040

  free energy =  -0.196872609999E+04  energy without entropy=  -0.196886875597E+04


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




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


    POTLOK:  cpu time    0.4114: real time    0.1094
    SETDIJ:  cpu time    0.3332: real time    0.0832
     EDDAV:  cpu time  123.5098: real time   31.2068
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6342: real time    0.4086
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  126.0380: real time   31.8455

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1228307E-02  (-0.1141520E-02)
 number of electron    3072.0002303 magnetization 
 augmentation part      927.7129985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4332
  1.7063  1.0534  1.0534  0.9572  0.9572  0.8781  0.7328  0.7328  0.6228  0.5674
  0.5674  0.5029  0.5029  0.3971  0.3971  0.3684  0.0764  0.2925  0.2925  0.1283
  0.1283  0.1404  0.2685  0.1607  0.2378  0.2378  0.2446  0.2446  0.1701  0.1828
  0.1924  0.1924  0.2337  0.1917  0.2001  0.2073  0.2215  0.2215

  free energy =  -0.196872487168E+04  energy without entropy=  -0.196886627368E+04


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1056
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  134.0685: real time   33.8529
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1388: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  136.5762: real time   34.4849

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.6327539E-04  (-0.1597387E-03)
 number of electron    3072.0002303 magnetization 
 augmentation part      927.7134866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4339
  1.7157  1.0462  1.0462  0.9837  0.9837  0.9409  0.7426  0.7426  0.6804  0.5692
  0.5692  0.5105  0.5105  0.3981  0.3981  0.3990  0.0763  0.2905  0.2905  0.1283
  0.1283  0.1382  0.2660  0.2513  0.2513  0.2478  0.2478  0.1580  0.1714  0.1714
  0.1905  0.1905  0.2337  0.1941  0.1976  0.2233  0.2084  0.2160  0.2160

  free energy =  -0.196872493496E+04  energy without entropy=  -0.196886654731E+04


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4678: real time    0.1293
    SETDIJ:  cpu time    0.3359: real time    0.0850
     EDDAV:  cpu time   81.4468: real time   20.6864
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   82.2671: real time   20.9050

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2838660E-04  (-0.2800414E-04)
 number of electron    3072.0002303 magnetization 
 augmentation part      927.7134866 magnetization 

  free energy =  -0.196872490657E+04  energy without entropy=  -0.196886649596E+04


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




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


    CHARGE:  cpu time    1.6120: real time    0.4030
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6312: real time    2.1588
    FORCOR:  cpu time    1.0575: real time    0.2648
    FORHAR:  cpu time    0.6080: real time    0.1520
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.72490657 eV

  energy  without entropy=    -1968.86649596  energy(sigma->0) =    -1968.77210303
 
 d Force =-0.1131507E+00[-0.237E+00, 0.109E-01]  d Energy =-0.1125499E+00-0.601E-03
 d Force =-0.1867243E+02[-0.287E+02,-0.863E+01]  d Ewald  =-0.1867394E+02 0.151E-02


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


    POTLOK:  cpu time    1.0332: real time    0.2662


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


scaling velocities: factor=    1.0021
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0332: real time    0.0131

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.724907  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.355706 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2814: real time   10.8965
    FEWALD:  cpu time    0.1485: real time    0.0376
    ORTHCH:  cpu time   13.9507: real time    3.4883
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  676.3991: real time  172.2380


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


    POTLOK:  cpu time    0.6991: real time    0.1765
    SETDIJ:  cpu time    0.7396: real time    0.1858
     EDDAV:  cpu time  133.6876: real time   33.8075
       DOS:  cpu time    0.4331: real time    0.1503
    CHARGE:  cpu time    1.5552: real time    0.3911
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  137.1631: real time   34.7234

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1254618E+00  (-0.2353411E-01)
 number of electron    3072.0001959 magnetization 
 augmentation part      927.6959325 magnetization 

  free energy =  -0.196859947313E+04  energy without entropy=  -0.196873870112E+04


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




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


    POTLOK:  cpu time    0.4089: real time    0.1074
    SETDIJ:  cpu time    0.3331: real time    0.0840
     EDDAV:  cpu time  126.7578: real time   32.0247
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6266: real time    0.4067
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.2670: real time   32.6582

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2515512E-01  (-0.2358500E-01)
 number of electron    3072.0001957 magnetization 
 augmentation part      927.6971594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4220
  1.6808  1.0734  1.0734  0.9020  0.9020  0.7624  0.7624  0.5605  0.5605  0.5411
  0.4403  0.4403  0.4275  0.4275  0.3943  0.0767  0.2864  0.2864  0.2888  0.1175
  0.1306  0.1419  0.1419  0.2508  0.2471  0.2471  0.2410  0.1719  0.1817  0.1817
  0.2202  0.2216  0.2127  0.2041  0.1972  0.1972

  free energy =  -0.196862462825E+04  energy without entropy=  -0.196876674977E+04


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




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


    POTLOK:  cpu time    0.4016: real time    0.1047
    SETDIJ:  cpu time    0.3344: real time    0.0845
     EDDAV:  cpu time  125.1068: real time   31.6109
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6364: real time    0.4067
    MIXING:  cpu time    0.1289: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  127.6243: real time   32.2434

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2918770E-02  (-0.2139604E-02)
 number of electron    3072.0001959 magnetization 
 augmentation part      927.6960122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4240
  1.6802  1.0822  1.0822  0.9434  0.9434  0.7601  0.7601  0.5878  0.5878  0.5393
  0.4243  0.4243  0.4633  0.4633  0.3744  0.0767  0.3462  0.2867  0.2867  0.1123
  0.2887  0.1260  0.1326  0.1476  0.2477  0.2477  0.2502  0.2393  0.1723  0.1764
  0.1809  0.1970  0.1970  0.2044  0.2136  0.2197  0.2209

  free energy =  -0.196862170948E+04  energy without entropy=  -0.196876103972E+04


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4020: real time    0.1046
    SETDIJ:  cpu time    0.3370: real time    0.0853
     EDDAV:  cpu time  137.3985: real time   34.6897
       DOS:  cpu time    0.0162: real time    0.0043
    CHARGE:  cpu time    1.6432: real time    0.4097
    MIXING:  cpu time    0.1351: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  139.9319: real time   35.3276

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1196383E-03  (-0.2587549E-03)
 number of electron    3072.0001959 magnetization 
 augmentation part      927.6984083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4238
  1.6799  1.0859  1.0859  0.9907  0.9907  0.7621  0.7621  0.5947  0.5947  0.5233
  0.5096  0.5096  0.4181  0.4181  0.3785  0.3785  0.0768  0.2890  0.2890  0.1115
  0.1263  0.1327  0.2816  0.1476  0.1750  0.1750  0.1725  0.2464  0.2464  0.2500
  0.2428  0.1960  0.1971  0.1971  0.2091  0.2170  0.2224  0.2194

  free energy =  -0.196862182912E+04  energy without entropy=  -0.196876151356E+04


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4051: real time    0.1064
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   87.5109: real time   22.1991
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   88.2598: real time   22.3916

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.3489316E-04  (-0.3669092E-04)
 number of electron    3072.0001959 magnetization 
 augmentation part      927.6984083 magnetization 

  free energy =  -0.196862179423E+04  energy without entropy=  -0.196876148773E+04


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




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


    CHARGE:  cpu time    1.6097: real time    0.4025
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6406: real time    2.1612
    FORCOR:  cpu time    1.0521: real time    0.2634
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1354: real time    0.0339
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.62179423 eV

  energy  without entropy=    -1968.76148773  energy(sigma->0) =    -1968.66835873
 
 d Force =-0.1033242E+00[-0.227E+00, 0.201E-01]  d Energy =-0.1031123E+00-0.212E-03
 d Force =-0.1524079E+02[-0.253E+02,-0.518E+01]  d Ewald  =-0.1524240E+02 0.161E-02


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


    POTLOK:  cpu time    1.0378: real time    0.2657


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


scaling velocities: factor=    1.0020
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.621794  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.252594 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.5128: real time   10.9169
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   14.0955: real time    3.5245
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  689.1373: real time  175.3775


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


    POTLOK:  cpu time    1.2105: real time    0.3047
    SETDIJ:  cpu time    0.6698: real time    0.1682
     EDDAV:  cpu time  128.4928: real time   32.5121
       DOS:  cpu time    0.4823: real time    0.1206
    CHARGE:  cpu time    1.5899: real time    0.3975
    MIXING:  cpu time    0.0481: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  132.4965: real time   33.5161

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1138988E+00  (-0.2381727E-01)
 number of electron    3072.0001626 magnetization 
 augmentation part      927.6888462 magnetization 

  free energy =  -0.196850793033E+04  energy without entropy=  -0.196864722885E+04


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




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


    POTLOK:  cpu time    0.4119: real time    0.1085
    SETDIJ:  cpu time    0.3364: real time    0.0852
     EDDAV:  cpu time  126.9820: real time   32.0783
       DOS:  cpu time    0.0185: real time    0.0048
    CHARGE:  cpu time    1.6202: real time    0.4051
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.5188: real time   32.7193

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2217981E-01  (-0.2249654E-01)
 number of electron    3072.0001626 magnetization 
 augmentation part      927.6842599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4155
  1.4939  1.0729  1.0729  0.9768  0.9768  0.7377  0.7377  0.6216  0.6216  0.3731
  0.3731  0.4331  0.4331  0.0778  0.3310  0.3310  0.1100  0.1247  0.1370  0.2782
  0.2782  0.2753  0.1507  0.1698  0.1739  0.2485  0.2378  0.2378  0.2186  0.2186
  0.1896  0.2135  0.2135  0.1982  0.2032

  free energy =  -0.196853011015E+04  energy without entropy=  -0.196866910641E+04


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




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


    POTLOK:  cpu time    0.8857: real time    0.2271
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  125.8557: real time   31.7971
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6278: real time    0.4073
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.8366: real time   32.5485

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3263634E-04  (-0.6891893E-03)
 number of electron    3072.0001626 magnetization 
 augmentation part      927.6849919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4206
  1.5068  1.0693  1.0693  0.9246  0.9246  0.8747  0.8747  0.6279  0.6279  0.5037
  0.3645  0.3645  0.4258  0.4258  0.0778  0.3239  0.3239  0.1097  0.1233  0.2868
  0.2868  0.1374  0.1507  0.1684  0.1684  0.2434  0.2434  0.2456  0.2161  0.2161
  0.2218  0.2218  0.1872  0.2006  0.2006  0.2025

  free energy =  -0.196853007751E+04  energy without entropy=  -0.196866921802E+04


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3945: real time    0.1043
    SETDIJ:  cpu time    0.3485: real time    0.0891
     EDDAV:  cpu time  116.2567: real time   29.3971
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  117.0167: real time   29.5949

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1651369E-04  (-0.8860430E-04)
 number of electron    3072.0001626 magnetization 
 augmentation part      927.6849919 magnetization 

  free energy =  -0.196853009403E+04  energy without entropy=  -0.196866922913E+04


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




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


    CHARGE:  cpu time    1.6042: real time    0.4011
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6448: real time    2.1618
    FORCOR:  cpu time    1.0518: real time    0.2638
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1258: real time    0.0315
    OFIELD:  cpu time    0.0017: real time    0.0005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.53009403 eV

  energy  without entropy=    -1968.66922913  energy(sigma->0) =    -1968.57647240
 
 d Force =-0.9173731E-01[-0.215E+00, 0.314E-01]  d Energy =-0.9170020E-01-0.371E-04
 d Force =-0.1175255E+02[-0.218E+02,-0.167E+01]  d Ewald  =-0.1175435E+02 0.180E-02


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


    POTLOK:  cpu time    1.0558: real time    0.2716


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


scaling velocities: factor=    1.0017
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0304: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.530094  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.160894 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3813: real time   10.9275
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   14.0241: real time    3.5079
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  574.8956: real time  146.4907


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


    POTLOK:  cpu time    0.7079: real time    0.1788
    SETDIJ:  cpu time    0.8620: real time    0.2160
     EDDAV:  cpu time  125.3369: real time   31.6955
       DOS:  cpu time    0.4211: real time    0.1591
    CHARGE:  cpu time    1.5498: real time    0.3924
    MIXING:  cpu time    0.0474: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  128.9256: real time   32.6538

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.9938677E-01  (-0.2180449E-01)
 number of electron    3072.0001444 magnetization 
 augmentation part      927.6768379 magnetization 

  free energy =  -0.196843069074E+04  energy without entropy=  -0.196857044336E+04


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




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


    POTLOK:  cpu time    0.4134: real time    0.1061
    SETDIJ:  cpu time    0.3314: real time    0.0835
     EDDAV:  cpu time  127.2756: real time   32.1515
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6177: real time    0.4046
    MIXING:  cpu time    0.1337: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  129.7905: real time   32.7835

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2138166E-01  (-0.2159933E-01)
 number of electron    3072.0001443 magnetization 
 augmentation part      927.6762325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4199
  1.5068  1.1197  1.1197  0.9890  0.9890  0.8999  0.8999  0.6423  0.6423  0.4863
  0.3649  0.3649  0.4332  0.4092  0.0778  0.1022  0.3209  0.3209  0.1194  0.2895
  0.2895  0.2900  0.1380  0.1487  0.2628  0.1697  0.1706  0.2460  0.2407  0.1902
  0.2236  0.2236  0.1996  0.1996  0.2016  0.2192  0.2192  0.2252

  free energy =  -0.196845207241E+04  energy without entropy=  -0.196859247751E+04


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




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


    POTLOK:  cpu time    0.3909: real time    0.1020
    SETDIJ:  cpu time    0.3248: real time    0.0813
     EDDAV:  cpu time  124.3777: real time   31.4257
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6331: real time    0.4087
    MIXING:  cpu time    0.1293: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  126.8715: real time   32.0554

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1770421E-03  (-0.7188268E-03)
 number of electron    3072.0001444 magnetization 
 augmentation part      927.6758203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4257
  1.5149  1.1266  1.1266  1.0078  1.0078  0.9063  0.9063  0.6756  0.6756  0.5225
  0.5225  0.3757  0.3757  0.4368  0.4200  0.0779  0.3201  0.3201  0.1053  0.1194
  0.2840  0.2840  0.1370  0.1490  0.2559  0.2559  0.1695  0.1720  0.2425  0.2425
  0.2204  0.2204  0.1872  0.1983  0.1983  0.2062  0.2062  0.2156  0.2156

  free energy =  -0.196845189536E+04  energy without entropy=  -0.196859167349E+04


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3986: real time    0.1026
    SETDIJ:  cpu time    0.3334: real time    0.0841
     EDDAV:  cpu time  121.6652: real time   30.7498
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  122.4163: real time   30.9410

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3312336E-04  (-0.9718191E-04)
 number of electron    3072.0001444 magnetization 
 augmentation part      927.6758203 magnetization 

  free energy =  -0.196845192849E+04  energy without entropy=  -0.196859184763E+04


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




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


    CHARGE:  cpu time    1.6066: real time    0.4029
    FORLOC:  cpu time    0.5550: real time    0.1374
    FORNL :  cpu time    8.6278: real time    2.1574
    FORCOR:  cpu time    1.0497: real time    0.2633
    FORHAR:  cpu time    0.6059: real time    0.1515
    MIXING:  cpu time    0.1472: real time    0.0368
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.45192849 eV

  energy  without entropy=    -1968.59184763  energy(sigma->0) =    -1968.49856820
 
 d Force =-0.7889861E-01[-0.202E+00, 0.443E-01]  d Energy =-0.7816554E-01-0.733E-03
 d Force =-0.8249657E+01[-0.184E+02, 0.187E+01]  d Ewald  =-0.8251665E+01 0.201E-02


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


    POTLOK:  cpu time    1.0390: real time    0.2663


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


scaling velocities: factor=    1.0015
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0220: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.451928  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.082728 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3964: real time   10.9107
    FEWALD:  cpu time    0.1508: real time    0.0382
    ORTHCH:  cpu time   14.1090: real time    3.5292
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  575.1031: real time  146.5405


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


    POTLOK:  cpu time    0.7026: real time    0.1778
    SETDIJ:  cpu time    1.4550: real time    0.3639
     EDDAV:  cpu time  118.7584: real time   30.0437
       DOS:  cpu time    0.5943: real time    0.1487
    CHARGE:  cpu time    1.7543: real time    0.4387
    MIXING:  cpu time    0.0453: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  123.3120: real time   31.1847

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.8351864E-01  (-0.1965332E-01)
 number of electron    3072.0001392 magnetization 
 augmentation part      927.6751447 magnetization 

  free energy =  -0.196836837672E+04  energy without entropy=  -0.196851056647E+04


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




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


    POTLOK:  cpu time    0.5152: real time    0.1417
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time  127.0711: real time   32.1021
       DOS:  cpu time    0.5381: real time   34.1184
    CHARGE:  cpu time    1.5327: real time    0.3874
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  130.1063: real time   66.8620

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2013783E-01  (-0.2037780E-01)
 number of electron    3072.0001392 magnetization 
 augmentation part      927.6726636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3998
  1.0327  1.0327  1.0149  1.0149  0.9547  0.9547  0.7532  0.5401  0.5401  0.4756
  0.4756  0.4693  0.0808  0.3223  0.3223  0.3279  0.3016  0.3016  0.1056  0.1194
  0.1393  0.1444  0.2678  0.1661  0.1661  0.1769  0.2324  0.2324  0.2445  0.1972
  0.1972  0.2300  0.2100  0.2100  0.2186  0.2186

  free energy =  -0.196838851455E+04  energy without entropy=  -0.196852976191E+04


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8252: real time    9.6623
    SETDIJ:  cpu time    0.3403: real time    0.0864
     EDDAV:  cpu time  120.8107: real time   30.5370
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1277: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  123.7431: real time   40.7276

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1221844E-03  (-0.6404180E-03)
 number of electron    3072.0001392 magnetization 
 augmentation part      927.6736169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4063
  1.0478  1.0478  1.0211  1.0211  0.9782  0.9782  0.7609  0.5917  0.5917  0.5694
  0.4828  0.4640  0.4640  0.3269  0.3269  0.0807  0.1035  0.2946  0.2946  0.1192
  0.1377  0.1441  0.2764  0.1687  0.1687  0.2344  0.2344  0.2457  0.1764  0.1871
  0.1923  0.2290  0.2179  0.2179  0.2166  0.2128  0.2085

  free energy =  -0.196838839237E+04  energy without entropy=  -0.196853057483E+04


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4065: real time    0.1060
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  117.1961: real time   29.6296
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  117.9457: real time   29.8216

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.9937445E-05  (-0.8428596E-04)
 number of electron    3072.0001392 magnetization 
 augmentation part      927.6736169 magnetization 

  free energy =  -0.196838840231E+04  energy without entropy=  -0.196853030820E+04


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




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


    CHARGE:  cpu time    1.5943: real time    0.3995
    FORLOC:  cpu time    0.5530: real time    0.1373
    FORNL :  cpu time    8.6180: real time    2.1555
    FORCOR:  cpu time    1.0478: real time    0.2616
    FORHAR:  cpu time    0.6082: real time    0.1521
    MIXING:  cpu time    0.1324: real time    0.0332
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.38840231 eV

  energy  without entropy=    -1968.53030820  energy(sigma->0) =    -1968.43570427
 
 d Force =-0.6482182E-01[-0.187E+00, 0.578E-01]  d Energy =-0.6352618E-01-0.130E-02
 d Force =-0.4781290E+01[-0.150E+02, 0.539E+01]  d Ewald  =-0.4783398E+01 0.211E-02


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


    POTLOK:  cpu time    1.0532: real time    0.2706


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


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.388402  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.019202 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.8702: real time   10.9246
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   14.1341: real time    3.5346
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  562.3924: real time  186.6425


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


    POTLOK:  cpu time    0.7333: real time    0.1850
    SETDIJ:  cpu time    1.1412: real time    0.2854
     EDDAV:  cpu time  118.8870: real time   30.0889
       DOS:  cpu time    0.3946: real time    0.0987
    CHARGE:  cpu time    1.5778: real time    0.3945
    MIXING:  cpu time    0.0477: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  122.7840: real time   31.0652

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.6627152E-01  (-0.1939402E-01)
 number of electron    3072.0001137 magnetization 
 augmentation part      927.6764114 magnetization 

  free energy =  -0.196832212085E+04  energy without entropy=  -0.196846753719E+04


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




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


    POTLOK:  cpu time    0.3992: real time    0.1057
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  123.8378: real time   31.2916
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6174: real time    0.4044
    MIXING:  cpu time    0.1387: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  126.3384: real time   31.9230

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1921343E-01  (-0.1944519E-01)
 number of electron    3072.0001136 magnetization 
 augmentation part      927.6730003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4035
  1.0505  1.0505  0.9925  0.9925  1.0215  1.0215  0.7484  0.6652  0.6652  0.5702
  0.4763  0.4654  0.4654  0.3637  0.3637  0.0804  0.3144  0.3144  0.1052  0.1216
  0.1366  0.1473  0.1473  0.2474  0.2474  0.1636  0.2466  0.2466  0.1750  0.1860
  0.1860  0.2437  0.2254  0.2254  0.2275  0.2065  0.2065  0.2090  0.2149

  free energy =  -0.196834133428E+04  energy without entropy=  -0.196848706054E+04


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4020: real time    0.1051
    SETDIJ:  cpu time    0.3258: real time    0.0815
     EDDAV:  cpu time  119.9994: real time   30.3335
       DOS:  cpu time    0.0173: real time    0.0045
    CHARGE:  cpu time    1.6393: real time    0.4098
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  122.5343: real time   30.9721

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2808226E-03  (-0.7098817E-03)
 number of electron    3072.0001137 magnetization 
 augmentation part      927.6742414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4054
  1.0107  1.0107  1.0231  0.9483  0.9483  0.8182  0.8182  0.8090  0.5707  0.4663
  0.4663  0.4115  0.4115  0.1018  0.1018  0.1106  0.3090  0.3090  0.3140  0.1429
  0.1429  0.2533  0.1642  0.2380  0.2334  0.2334  0.2221  0.2221  0.1771  0.1903
  0.1903  0.1884  0.2037  0.2077  0.2185

  free energy =  -0.196834105346E+04  energy without entropy=  -0.196848675760E+04


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1042
    SETDIJ:  cpu time    0.3351: real time    0.0846
     EDDAV:  cpu time  121.5464: real time   30.7175
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  122.2969: real time   30.9105

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2219336E-04  (-0.9788348E-04)
 number of electron    3072.0001137 magnetization 
 augmentation part      927.6742414 magnetization 

  free energy =  -0.196834107565E+04  energy without entropy=  -0.196848672740E+04


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




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


    CHARGE:  cpu time    1.6111: real time    0.4029
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6334: real time    2.1614
    FORCOR:  cpu time    1.0633: real time    0.2642
    FORHAR:  cpu time    0.6059: real time    0.1515
    MIXING:  cpu time    0.1209: real time    0.0302
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.34107565 eV

  energy  without entropy=    -1968.48672740  energy(sigma->0) =    -1968.38962623
 
 d Force =-0.4830295E-01[-0.170E+00, 0.731E-01]  d Energy =-0.4732665E-01-0.976E-03
 d Force =-0.1403154E+01[-0.116E+02, 0.882E+01]  d Ewald  =-0.1405390E+01 0.224E-02


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


    POTLOK:  cpu time    1.0387: real time    0.2661


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


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0203: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.341076  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1941.971875 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5326: real time   10.9051
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   14.1334: real time    3.5322
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  561.6592: real time  143.0867


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


    POTLOK:  cpu time    1.3182: real time    0.3336
    SETDIJ:  cpu time    0.7151: real time    0.1779
     EDDAV:  cpu time  118.6782: real time   30.0435
       DOS:  cpu time    0.7142: real time    0.1792
    CHARGE:  cpu time    1.7457: real time    0.4382
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  123.2192: real time   31.1844

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.4995271E-01  (-0.1982413E-01)
 number of electron    3072.0000671 magnetization 
 augmentation part      927.6804201 magnetization 

  free energy =  -0.196829110075E+04  energy without entropy=  -0.196844195527E+04


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




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


    POTLOK:  cpu time    0.3879: real time    0.1031
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  125.6554: real time   31.7540
       DOS:  cpu time    0.0281: real time    0.0044
    CHARGE:  cpu time    1.6214: real time    0.4053
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  128.1486: real time   32.3809

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1988721E-01  (-0.2004807E-01)
 number of electron    3072.0000671 magnetization 
 augmentation part      927.6779545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4051
  1.0545  1.0545  1.0580  0.8975  0.8975  0.9384  0.9384  0.8150  0.5368  0.4840
  0.4840  0.4099  0.4099  0.3777  0.0991  0.0991  0.1099  0.3001  0.3001  0.2651
  0.2651  0.1460  0.1460  0.1674  0.1674  0.2234  0.2234  0.2386  0.2386  0.1762
  0.2282  0.2257  0.2144  0.2007  0.2007  0.1935  0.2020

  free energy =  -0.196831098796E+04  energy without entropy=  -0.196846079532E+04


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




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


    POTLOK:  cpu time    0.3940: real time    0.1046
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  123.3601: real time   31.1747
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6361: real time    0.4091
    MIXING:  cpu time    0.1317: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  125.8642: real time   31.8072

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2956986E-03  (-0.7150937E-03)
 number of electron    3072.0000671 magnetization 
 augmentation part      927.6785725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4088
  1.0735  1.0735  1.0807  0.9483  0.9483  0.8936  0.8936  0.6619  0.6619  0.5924
  0.4860  0.4860  0.4236  0.4236  0.3364  0.1047  0.1047  0.1087  0.1087  0.2900
  0.2900  0.1421  0.2700  0.1612  0.2537  0.1751  0.1751  0.2189  0.2189  0.1960
  0.1960  0.2130  0.2130  0.2027  0.2371  0.2147  0.2297  0.2261

  free energy =  -0.196831069226E+04  energy without entropy=  -0.196846130337E+04


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4285: real time    0.1137
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  120.2680: real time   30.4018
       DOS:  cpu time    0.0160: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time  121.0376: real time   30.6014

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1166703E-04  (-0.9674897E-04)
 number of electron    3072.0000671 magnetization 
 augmentation part      927.6785725 magnetization 

  free energy =  -0.196831070393E+04  energy without entropy=  -0.196846122700E+04


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




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


    CHARGE:  cpu time    1.6095: real time    0.4023
    FORLOC:  cpu time    0.5501: real time    0.1376
    FORNL :  cpu time    8.6547: real time    2.1645
    FORCOR:  cpu time    1.0464: real time    0.2612
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1335: real time    0.0334
    OFIELD:  cpu time    0.0013: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.31070393 eV

  energy  without entropy=    -1968.46122700  energy(sigma->0) =    -1968.36087828
 
 d Force =-0.3098920E-01[-0.153E+00, 0.913E-01]  d Energy =-0.3037173E-01-0.617E-03
 d Force = 0.1827834E+01[-0.846E+01, 0.121E+02]  d Ewald  = 0.1825451E+01 0.238E-02


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


    POTLOK:  cpu time    1.0324: real time    0.2643


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


scaling velocities: factor=    1.0006
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0228: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.310704  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1941.941504 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4813: real time   10.9262
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.9525: real time    3.4889
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  565.2502: real time  144.0631


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


    POTLOK:  cpu time    1.2050: real time    0.3030
    SETDIJ:  cpu time    1.0244: real time    0.2562
     EDDAV:  cpu time  116.9780: real time   29.6196
       DOS:  cpu time    0.0452: real time    0.0114
    CHARGE:  cpu time    1.5891: real time    0.3973
    MIXING:  cpu time    0.0481: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  120.8923: real time   30.6001

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.3318506E-01  (-0.2055412E-01)
 number of electron    3072.0000232 magnetization 
 augmentation part      927.6931577 magnetization 

  free energy =  -0.196827750720E+04  energy without entropy=  -0.196843375400E+04


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




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


    POTLOK:  cpu time    0.4348: real time    0.1141
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  127.1645: real time   32.1271
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6306: real time    0.4078
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  129.7221: real time   32.7722

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2087755E-01  (-0.2124067E-01)
 number of electron    3072.0000232 magnetization 
 augmentation part      927.6912336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4022
  1.0802  1.0802  0.8747  0.8747  0.8756  0.8756  0.7509  0.7509  0.5291  0.5291
  0.4399  0.3485  0.3485  0.3512  0.1077  0.2882  0.2882  0.1477  0.1477  0.2471
  0.2471  0.1631  0.2464  0.2354  0.2354  0.1717  0.2236  0.2236  0.2088  0.2088
  0.2147  0.2005  0.1935  0.1821  0.1851

  free energy =  -0.196829838474E+04  energy without entropy=  -0.196845513407E+04


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




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


    POTLOK:  cpu time    0.3906: real time    0.1045
    SETDIJ:  cpu time    0.3295: real time    0.0828
     EDDAV:  cpu time  119.7410: real time   30.2641
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6471: real time    0.4118
    MIXING:  cpu time    0.1231: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  122.2481: real time   30.8983

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.7167162E-04  (-0.6343949E-03)
 number of electron    3072.0000232 magnetization 
 augmentation part      927.6917357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4075
  1.1050  1.1050  0.8926  0.8926  0.8785  0.8785  0.7629  0.7629  0.5643  0.5643
  0.5144  0.4593  0.3596  0.3596  0.1065  0.2886  0.2886  0.1505  0.1505  0.2457
  0.2457  0.1641  0.2484  0.2427  0.1730  0.1847  0.1847  0.2267  0.2267  0.2196
  0.2196  0.1830  0.2146  0.2041  0.2041  0.2006

  free energy =  -0.196829831307E+04  energy without entropy=  -0.196845482229E+04


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3955: real time    0.1035
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  116.1727: real time   29.3782
       DOS:  cpu time    0.0227: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time  116.9175: real time   29.5696

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.3346248E-04  (-0.8921327E-04)
 number of electron    3072.0000232 magnetization 
 augmentation part      927.6917357 magnetization 

  free energy =  -0.196829834654E+04  energy without entropy=  -0.196845484397E+04


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




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


    CHARGE:  cpu time    1.6107: real time    0.4027
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6583: real time    2.1655
    FORCOR:  cpu time    1.0538: real time    0.2640
    FORHAR:  cpu time    0.6059: real time    0.1515
    MIXING:  cpu time    0.1248: real time    0.0312
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.29834654 eV

  energy  without entropy=    -1968.45484397  energy(sigma->0) =    -1968.35051235
 
 d Force =-0.1337100E-01[-0.134E+00, 0.108E+00]  d Energy =-0.1235739E-01-0.101E-02
 d Force = 0.4838765E+01[-0.552E+01, 0.152E+02]  d Ewald  = 0.4836291E+01 0.247E-02


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


    POTLOK:  cpu time    1.0486: real time    0.2695


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


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0206: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.298347  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1941.929146 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4365: real time   10.8825
    FEWALD:  cpu time    0.1503: real time    0.0381
    ORTHCH:  cpu time   13.8995: real time    3.4759
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  556.4201: real time  141.7982


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


    POTLOK:  cpu time    0.3774: real time    0.0960
    SETDIJ:  cpu time    1.3023: real time    0.3258
     EDDAV:  cpu time  122.7426: real time   31.0236
       DOS:  cpu time    0.7087: real time    0.1772
    CHARGE:  cpu time    1.5781: real time    0.3958
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  126.7589: real time   32.0309

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1526349E-01  (-0.2179531E-01)
 number of electron    3072.0000023 magnetization 
 augmentation part      927.7138858 magnetization 

  free energy =  -0.196828304958E+04  energy without entropy=  -0.196844704206E+04


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




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


    POTLOK:  cpu time    0.3912: real time    0.1039
    SETDIJ:  cpu time    0.3356: real time    0.0849
     EDDAV:  cpu time  125.2071: real time   31.6361
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6132: real time    0.4052
    MIXING:  cpu time    0.1391: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.7039: real time   32.2678

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2279325E-01  (-0.2261046E-01)
 number of electron    3072.0000022 magnetization 
 augmentation part      927.7062697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4028
  1.1086  1.1086  0.9176  0.9176  0.8667  0.8667  0.7693  0.7693  0.6282  0.6282
  0.4766  0.4766  0.3744  0.3744  0.1038  0.2956  0.2956  0.1494  0.1494  0.1579
  0.2462  0.2462  0.2514  0.2514  0.2261  0.2261  0.1701  0.1735  0.1829  0.2205
  0.2205  0.1993  0.1993  0.2174  0.2116  0.2116  0.2085  0.2085

  free energy =  -0.196830584283E+04  energy without entropy=  -0.196846978950E+04


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




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


    POTLOK:  cpu time    0.3997: real time    0.1043
    SETDIJ:  cpu time    0.3351: real time    0.0847
     EDDAV:  cpu time  123.2660: real time   31.1571
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6382: real time    0.4085
    MIXING:  cpu time    0.1370: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  125.7922: real time   31.7931

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1001411E-02  (-0.1244525E-02)
 number of electron    3072.0000022 magnetization 
 augmentation part      927.7087110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4057
  1.1070  1.1070  0.9393  0.9393  0.8739  0.8739  0.8105  0.8105  0.6279  0.5741
  0.5741  0.4132  0.4132  0.3964  0.3964  0.0948  0.3027  0.3027  0.1407  0.1407
  0.2488  0.2488  0.2543  0.1597  0.1597  0.2430  0.2281  0.2281  0.1756  0.1878
  0.1878  0.1834  0.2220  0.2220  0.2094  0.2094  0.2005  0.2077  0.2077

  free energy =  -0.196830484142E+04  energy without entropy=  -0.196846852717E+04


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3975: real time    0.1051
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  128.3558: real time   32.4291
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6115: real time    0.4029
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  130.8577: real time   33.0604

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.6035599E-04  (-0.1820076E-03)
 number of electron    3072.0000023 magnetization 
 augmentation part      927.7076946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3912
  1.0746  1.0746  0.8849  0.8807  0.8807  0.8625  0.8625  0.6099  0.5133  0.5133
  0.4155  0.3362  0.0963  0.3026  0.2657  0.2657  0.1340  0.1491  0.1707  0.1707
  0.2695  0.1736  0.1853  0.1853  0.2408  0.2408  0.2265  0.2265  0.1973  0.2193
  0.2193  0.2078  0.2078  0.2136  0.2136

  free energy =  -0.196830490178E+04  energy without entropy=  -0.196846867013E+04


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3937: real time    0.1026
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time   92.0537: real time   23.3420
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   92.7898: real time   23.5304

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1701986E-04  (-0.6729237E-04)
 number of electron    3072.0000023 magnetization 
 augmentation part      927.7076946 magnetization 

  free energy =  -0.196830491880E+04  energy without entropy=  -0.196846850366E+04


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




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


    CHARGE:  cpu time    1.6200: real time    0.4050
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6589: real time    2.1661
    FORCOR:  cpu time    1.0551: real time    0.2642
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1208: real time    0.0302
    OFIELD:  cpu time    0.0014: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.30491880 eV

  energy  without entropy=    -1968.46850366  energy(sigma->0) =    -1968.35944709
 
 d Force = 0.5708336E-02[-0.115E+00, 0.126E+00]  d Energy = 0.6572261E-02-0.864E-03
 d Force = 0.7591612E+01[-0.284E+01, 0.180E+02]  d Ewald  = 0.7589151E+01 0.246E-02


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


    POTLOK:  cpu time    1.0601: real time    0.2735


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


scaling velocities: factor=    0.9999
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0994: real time    0.0347

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.304919  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1941.935719 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3392: real time   10.9085
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.6622: real time    3.4166
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  670.3328: real time  170.6452


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1034: real time    0.2897
    SETDIJ:  cpu time    0.7992: real time    0.2008
     EDDAV:  cpu time  124.8548: real time   31.5812
       DOS:  cpu time    0.4525: real time    0.1132
    CHARGE:  cpu time    1.5868: real time    0.3967
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  128.8448: real time   32.5937

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.2119726E-02  (-0.2190414E-01)
 number of electron    3071.9999934 magnetization 
 augmentation part      927.7271241 magnetization 

  free energy =  -0.196830702150E+04  energy without entropy=  -0.196847868858E+04


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5707: real time    0.1610
    SETDIJ:  cpu time    0.3334: real time    0.0844
     EDDAV:  cpu time  126.7864: real time   32.0271
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6291: real time    0.4075
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  129.4651: real time   32.7165

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2547871E-01  (-0.2440655E-01)
 number of electron    3071.9999934 magnetization 
 augmentation part      927.7280765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3834
  1.0900  1.0900  0.9062  0.8732  0.8732  0.8762  0.8762  0.6063  0.5348  0.5348
  0.4172  0.3349  0.0965  0.0965  0.3014  0.2654  0.2654  0.2760  0.1454  0.1539
  0.1919  0.1919  0.2475  0.2475  0.1713  0.1873  0.1873  0.1945  0.1945  0.2280
  0.2280  0.2372  0.1999  0.2135  0.2135  0.2192  0.2192

  free energy =  -0.196833250022E+04  energy without entropy=  -0.196850412117E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3966: real time    0.1031
    SETDIJ:  cpu time    0.3269: real time    0.0820
     EDDAV:  cpu time  121.7306: real time   30.7662
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6216: real time    0.4055
    MIXING:  cpu time    0.1337: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  124.2250: real time   31.3942

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3014666E-02  (-0.2325535E-02)
 number of electron    3071.9999934 magnetization 
 augmentation part      927.7276513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3850
  1.0906  1.0906  0.8761  0.8761  0.9101  0.8775  0.8775  0.5717  0.5717  0.5927
  0.4159  0.4159  0.3450  0.0966  0.0966  0.3057  0.1232  0.2668  0.2668  0.1501
  0.2676  0.1786  0.1786  0.2451  0.2451  0.1720  0.1854  0.1854  0.2273  0.2273
  0.2353  0.2003  0.2003  0.1999  0.2138  0.2138  0.2193  0.2193

  free energy =  -0.196832948555E+04  energy without entropy=  -0.196850127570E+04


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3991: real time    0.1040
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  135.7399: real time   34.2695
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6344: real time    0.4076
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  138.2553: real time   34.9021

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.1471664E-03  (-0.2716886E-03)
 number of electron    3071.9999934 magnetization 
 augmentation part      927.7288507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3891
  1.0869  1.0869  0.9079  0.9079  0.9446  0.8830  0.8830  0.6547  0.6547  0.5291
  0.4761  0.4761  0.3447  0.0942  0.0942  0.1243  0.3053  0.2610  0.2610  0.1499
  0.1750  0.1750  0.2674  0.1704  0.1945  0.1945  0.1846  0.1846  0.2320  0.2320
  0.2454  0.2454  0.2402  0.2402  0.2009  0.2137  0.2137  0.2198  0.2198

  free energy =  -0.196832963272E+04  energy without entropy=  -0.196850128968E+04


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1039
    SETDIJ:  cpu time    0.3359: real time    0.0849
     EDDAV:  cpu time   92.1335: real time   23.3562
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   92.8842: real time   23.5491

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1843250E-04  (-0.4285173E-04)
 number of electron    3071.9999934 magnetization 
 augmentation part      927.7288507 magnetization 

  free energy =  -0.196832961428E+04  energy without entropy=  -0.196850130000E+04


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




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


    CHARGE:  cpu time    1.6057: real time    0.4015
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6325: real time    2.1590
    FORCOR:  cpu time    1.0468: real time    0.2615
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1470: real time    0.0368
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.32961428 eV

  energy  without entropy=    -1968.50130000  energy(sigma->0) =    -1968.38684286
 
 d Force = 0.2414104E-01[-0.971E-01, 0.145E+00]  d Energy = 0.2469549E-01-0.554E-03
 d Force = 0.1003628E+02[-0.474E+00, 0.205E+02]  d Ewald  = 0.1003384E+02 0.244E-02


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


    POTLOK:  cpu time    1.0418: real time    0.2673


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


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0746: real time    0.0272

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.329614  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1941.960414 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3875: real time   10.9256
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9622: real time    3.4912
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  681.7864: real time  173.7718


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0935: real time    0.2875
    SETDIJ:  cpu time    0.8428: real time    0.2110
     EDDAV:  cpu time  121.4744: real time   30.7320
       DOS:  cpu time    0.4975: real time    0.1245
    CHARGE:  cpu time    1.7629: real time    0.4409
    MIXING:  cpu time    0.0447: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  125.7178: real time   31.8075

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1953675E-01  (-0.2217258E-01)
 number of electron    3071.9999890 magnetization 
 augmentation part      927.7553704 magnetization 

  free energy =  -0.196834916947E+04  energy without entropy=  -0.196852954028E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4418: real time    0.1226
    SETDIJ:  cpu time    0.3281: real time    0.0821
     EDDAV:  cpu time  125.3209: real time   31.6662
       DOS:  cpu time    0.0173: real time    0.0043
    CHARGE:  cpu time    1.6207: real time    0.4053
    MIXING:  cpu time    0.1244: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  127.8535: real time   32.3117

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2316140E-01  (-0.2341376E-01)
 number of electron    3071.9999890 magnetization 
 augmentation part      927.7545577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3889
  1.0352  1.0352  0.9243  0.9243  0.8712  0.8712  0.8421  0.6011  0.6011  0.5561
  0.3596  0.3596  0.0961  0.3286  0.1232  0.1232  0.2781  0.2628  0.2628  0.1526
  0.1688  0.1688  0.2544  0.2457  0.2457  0.1827  0.1827  0.2435  0.2016  0.2016
  0.2217  0.2217  0.2304  0.2182  0.2042  0.2007

  free energy =  -0.196837233087E+04  energy without entropy=  -0.196855356478E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3802: real time    0.0981
    SETDIJ:  cpu time    0.3316: real time    0.0838
     EDDAV:  cpu time  121.6428: real time   30.7427
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6332: real time    0.4084
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  124.1329: real time   31.3694

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4331870E-03  (-0.9327755E-03)
 number of electron    3071.9999890 magnetization 
 augmentation part      927.7514723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3942
  1.0416  1.0416  0.9338  0.9338  0.8523  0.8523  0.8380  0.6309  0.6309  0.5770
  0.5770  0.3554  0.3554  0.0955  0.3233  0.1245  0.1245  0.2654  0.2654  0.1529
  0.1662  0.1662  0.2542  0.2476  0.2476  0.1809  0.1809  0.2021  0.2021  0.1929
  0.2448  0.2394  0.2044  0.2215  0.2215  0.2215  0.2215

  free energy =  -0.196837189768E+04  energy without entropy=  -0.196855216408E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3882: real time    0.1030
    SETDIJ:  cpu time    0.3250: real time    0.0815
     EDDAV:  cpu time  124.4959: real time   31.4519
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6223: real time    0.4053
    MIXING:  cpu time    0.1320: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  126.9790: real time   32.0789

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.7425493E-04  (-0.1330037E-03)
 number of electron    3071.9999890 magnetization 
 augmentation part      927.7513475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3940
  1.0475  1.0475  0.9260  0.9260  0.8577  0.8577  0.8388  0.6618  0.6618  0.6152
  0.6152  0.3417  0.3417  0.0927  0.3178  0.2814  0.2814  0.1244  0.1244  0.1425
  0.1550  0.2604  0.2604  0.1760  0.1760  0.2476  0.2402  0.2402  0.1933  0.1933
  0.2027  0.2027  0.2382  0.2233  0.2233  0.2049  0.2101  0.2232

  free energy =  -0.196837197193E+04  energy without entropy=  -0.196855250510E+04


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3925: real time    0.1031
    SETDIJ:  cpu time    0.3282: real time    0.0825
     EDDAV:  cpu time   80.4750: real time   20.4402
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.2135: real time   20.6302

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3761187E-04  (-0.2534074E-04)
 number of electron    3071.9999890 magnetization 
 augmentation part      927.7513475 magnetization 

  free energy =  -0.196837193432E+04  energy without entropy=  -0.196855237920E+04


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




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


    CHARGE:  cpu time    1.6216: real time    0.4054
    FORLOC:  cpu time    0.5489: real time    0.1376
    FORNL :  cpu time    8.6540: real time    2.1640
    FORCOR:  cpu time    1.0466: real time    0.2617
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1351: real time    0.0338
    OFIELD:  cpu time    0.0019: real time    0.0005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.37193432 eV

  energy  without entropy=    -1968.55237920  energy(sigma->0) =    -1968.43208261
 
 d Force = 0.4193083E-01[-0.784E-01, 0.162E+00]  d Energy = 0.4232004E-01-0.389E-03
 d Force = 0.1209665E+02[ 0.150E+01, 0.227E+02]  d Ewald  = 0.1209432E+02 0.233E-02


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


    POTLOK:  cpu time    1.0445: real time    0.2678


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


scaling velocities: factor=    0.9992
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0205: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.371934  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.002734 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4136: real time   10.9079
    FEWALD:  cpu time    0.1570: real time    0.0382
    ORTHCH:  cpu time   13.7182: real time    3.4317
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  652.3396: real time  167.3194


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0061: real time    0.2536
    SETDIJ:  cpu time    1.4211: real time    0.3550
     EDDAV:  cpu time  117.7927: real time   29.8143
       DOS:  cpu time    0.6209: real time    0.1553
    CHARGE:  cpu time    1.7337: real time    0.4335
    MIXING:  cpu time    0.0476: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  122.6243: real time   31.0243

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.3466316E-01  (-0.2247875E-01)
 number of electron    3072.0000062 magnetization 
 augmentation part      927.7756839 magnetization 

  free energy =  -0.196840663509E+04  energy without entropy=  -0.196859600521E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4013: real time    0.1051
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  127.3860: real time   32.1843
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6421: real time    0.4106
    MIXING:  cpu time    0.1525: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time  129.9261: real time   32.8244

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2353766E-01  (-0.2376971E-01)
 number of electron    3072.0000061 magnetization 
 augmentation part      927.7647662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4053
  1.0401  1.0401  0.9551  0.9551  0.8554  0.8554  0.7467  0.7467  0.7094  0.5998
  0.4412  0.3443  0.3443  0.0920  0.2610  0.2610  0.1308  0.1386  0.1517  0.2378
  0.2378  0.1799  0.1799  0.2633  0.1961  0.1961  0.2063  0.2063  0.2084  0.2486
  0.2186  0.2278  0.2278  0.2421  0.2398

  free energy =  -0.196843017275E+04  energy without entropy=  -0.196862015706E+04


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5229: real time    0.1489
    SETDIJ:  cpu time    0.3342: real time    0.0844
     EDDAV:  cpu time  121.6307: real time   30.7451
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6174: real time    0.4044
    MIXING:  cpu time    0.1241: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  124.2464: real time   31.4182

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2353699E-03  (-0.8994699E-03)
 number of electron    3072.0000062 magnetization 
 augmentation part      927.7680816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4072
  1.0477  1.0477  0.9692  0.9692  0.8362  0.8362  0.7511  0.7511  0.7168  0.6027
  0.4562  0.4562  0.3729  0.3729  0.0907  0.1254  0.2559  0.2559  0.1384  0.1497
  0.2373  0.2373  0.1755  0.1847  0.1847  0.2490  0.2431  0.2431  0.1942  0.2030
  0.2030  0.2307  0.2307  0.2192  0.2104  0.2104

  free energy =  -0.196842993738E+04  energy without entropy=  -0.196861917486E+04


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3986: real time    0.1039
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  122.9378: real time   31.0670
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6327: real time    0.4083
    MIXING:  cpu time    0.1289: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  125.4417: real time   31.6976

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2381642E-04  (-0.1512217E-03)
 number of electron    3072.0000062 magnetization 
 augmentation part      927.7684282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4083
  1.0499  1.0499  1.0141  1.0141  0.8225  0.8225  0.7764  0.7764  0.6988  0.6025
  0.5883  0.4436  0.3729  0.3729  0.0924  0.2434  0.2434  0.1272  0.1334  0.1494
  0.2678  0.2545  0.2545  0.1714  0.1832  0.1832  0.2461  0.2026  0.2026  0.1948
  0.2320  0.2320  0.2296  0.2239  0.2099  0.2099  0.2153

  free energy =  -0.196842996120E+04  energy without entropy=  -0.196861935748E+04


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3928: real time    0.1049
    SETDIJ:  cpu time    0.3350: real time    0.0846
     EDDAV:  cpu time   83.0217: real time   21.0814
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   83.7671: real time   21.2755

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4584913E-04  (-0.3469346E-04)
 number of electron    3072.0000062 magnetization 
 augmentation part      927.7684282 magnetization 

  free energy =  -0.196842991535E+04  energy without entropy=  -0.196861933718E+04


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




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


    CHARGE:  cpu time    1.6044: real time    0.4012
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6342: real time    2.1588
    FORCOR:  cpu time    1.0449: real time    0.2617
    FORHAR:  cpu time    0.5961: real time    0.1516
    MIXING:  cpu time    0.1280: real time    0.0320
    OFIELD:  cpu time    0.0124: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.42991535 eV

  energy  without entropy=    -1968.61933718  energy(sigma->0) =    -1968.49305596
 
 d Force = 0.5837559E-01[-0.630E-01, 0.180E+00]  d Energy = 0.5798103E-01 0.395E-03
 d Force = 0.1376038E+02[ 0.308E+01, 0.244E+02]  d Ewald  = 0.1375819E+02 0.219E-02


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


    POTLOK:  cpu time    1.0418: real time    0.2688


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


scaling velocities: factor=    0.9989
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0360: real time    0.0122

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.429915  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.060715 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5946: real time   10.9553
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.9873: real time    3.4977
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  653.3343: real time  166.4031


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0066: real time    0.2559
    SETDIJ:  cpu time    1.1507: real time    0.2878
     EDDAV:  cpu time  123.7372: real time   31.2954
       DOS:  cpu time    0.0329: real time    0.0095
    CHARGE:  cpu time    1.5621: real time    0.3916
    MIXING:  cpu time    0.0475: real time    0.0138
    --------------------------------------------
      LOOP:  cpu time  127.5496: real time   32.2573

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.4798190E-01  (-0.2151302E-01)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.7808332 magnetization 

  free energy =  -0.196847794310E+04  energy without entropy=  -0.196867592791E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4214: real time    0.1126
    SETDIJ:  cpu time    0.3469: real time    0.0887
     EDDAV:  cpu time  125.3018: real time   31.6595
       DOS:  cpu time    0.0182: real time    0.0046
    CHARGE:  cpu time    1.6163: real time    0.4041
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  127.8323: real time   32.3015

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2282666E-01  (-0.2317260E-01)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.7819082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4169
  1.1292  1.1292  1.0249  1.0249  0.9104  0.9104  0.7503  0.7503  0.6879  0.6154
  0.6154  0.6208  0.4409  0.3744  0.3744  0.1042  0.1042  0.2468  0.2468  0.1345
  0.1569  0.1569  0.2524  0.2524  0.2606  0.1820  0.1820  0.2500  0.2038  0.2038
  0.2000  0.2014  0.2279  0.2279  0.2285  0.2285  0.2131  0.2131  0.2231

  free energy =  -0.196850076975E+04  energy without entropy=  -0.196869925586E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3998: real time    0.1045
    SETDIJ:  cpu time    0.3262: real time    0.0816
     EDDAV:  cpu time  121.5984: real time   30.7327
       DOS:  cpu time    0.5378: real time    0.4951
    CHARGE:  cpu time    1.5537: real time    0.3908
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  124.5654: real time   31.8420

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4924652E-03  (-0.1023573E-02)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.7868815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4126
  1.0707  1.0707  1.0564  0.9860  0.9860  0.8636  0.7110  0.7110  0.5994  0.5780
  0.5780  0.0999  0.3326  0.2740  0.2740  0.2876  0.2876  0.1329  0.1473  0.1626
  0.1626  0.2544  0.2544  0.1853  0.2317  0.2317  0.2266  0.2266  0.2093  0.2093
  0.2009  0.2009  0.2172  0.2138  0.2078

  free energy =  -0.196850027729E+04  energy without entropy=  -0.196869840556E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8360: real time    0.8867
    SETDIJ:  cpu time    0.3351: real time    0.0845
     EDDAV:  cpu time  122.8666: real time   31.0563
       DOS:  cpu time    0.0160: real time    0.0045
    CHARGE:  cpu time    1.6226: real time    0.4050
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.8000: real time   32.4680

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1157849E-03  (-0.1844607E-03)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.7887592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  1.1290  1.0884  1.0884  1.0003  1.0003  0.8185  0.7179  0.7179  0.5990  0.5796
  0.5796  0.0998  0.2788  0.2788  0.3053  0.3053  0.1331  0.1390  0.1558  0.2666
  0.2666  0.1641  0.2609  0.2609  0.1822  0.2441  0.2268  0.2268  0.2306  0.2008
  0.2008  0.2012  0.2016  0.2182  0.2182  0.2121

  free energy =  -0.196850039307E+04  energy without entropy=  -0.196869871245E+04


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1066
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time   97.5387: real time   24.7092
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6304: real time    0.4077
    MIXING:  cpu time    0.1275: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  100.0486: real time   25.3415

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1155896E-03  (-0.7596128E-04)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.7904101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4151
  1.0266  1.0266  1.0852  1.0406  1.0406  0.9814  0.7265  0.7265  0.6078  0.6078
  0.5978  0.4100  0.4100  0.2864  0.2864  0.1031  0.1205  0.1371  0.2669  0.2669
  0.1557  0.1642  0.2585  0.2585  0.1824  0.1936  0.2013  0.2013  0.2060  0.2060
  0.2262  0.2262  0.2354  0.2150  0.2266  0.2266  0.2215

  free energy =  -0.196850027748E+04  energy without entropy=  -0.196869855478E+04


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3976: real time    0.1040
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time   80.2744: real time   20.3882
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.0152: real time   20.5782

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1334411E-05  (-0.2380529E-04)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.7904101 magnetization 

  free energy =  -0.196850027882E+04  energy without entropy=  -0.196869836721E+04


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




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


    CHARGE:  cpu time    1.5992: real time    0.3998
    FORLOC:  cpu time    0.5498: real time    0.1375
    FORNL :  cpu time    8.6454: real time    2.1630
    FORCOR:  cpu time    1.0518: real time    0.2621
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.50027882 eV

  energy  without entropy=    -1968.69836721  energy(sigma->0) =    -1968.56630828
 
 d Force = 0.7062322E-01[-0.521E-01, 0.193E+00]  d Energy = 0.7036347E-01 0.260E-03
 d Force = 0.1498770E+02[ 0.422E+01, 0.258E+02]  d Ewald  = 0.1498579E+02 0.191E-02


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


    POTLOK:  cpu time    1.0890: real time    0.2831


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


scaling velocities: factor=    0.9987
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.500279  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.131079 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5775: real time   10.9184
    FEWALD:  cpu time    0.1495: real time    0.0379
    ORTHCH:  cpu time   13.9843: real time    3.4965
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  754.1502: real time  192.9254


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8067: real time    0.2037
    SETDIJ:  cpu time    1.4985: real time    0.3748
     EDDAV:  cpu time  125.1008: real time   31.6382
       DOS:  cpu time    0.5595: real time    0.1400
    CHARGE:  cpu time    1.6599: real time    0.4151
    MIXING:  cpu time    0.0469: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  129.6749: real time   32.7842

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.5605672E-01  (-0.2276270E-01)
 number of electron    3072.0000028 magnetization 
 augmentation part      927.8230804 magnetization 

  free energy =  -0.196855633420E+04  energy without entropy=  -0.196876276076E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4159: real time    0.1090
    SETDIJ:  cpu time    0.3282: real time    0.0821
     EDDAV:  cpu time  127.0238: real time   32.0919
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6227: real time    0.4057
    MIXING:  cpu time    0.1379: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  129.5458: real time   32.7277

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2483251E-01  (-0.2444119E-01)
 number of electron    3072.0000028 magnetization 
 augmentation part      927.8155931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4245
  1.5396  1.0765  1.0765  0.9935  0.9935  0.8545  0.8545  0.7692  0.7692  0.6030
  0.5380  0.5380  0.4750  0.2866  0.2866  0.1022  0.1022  0.1353  0.2650  0.2650
  0.1540  0.1540  0.2700  0.2554  0.2554  0.2354  0.2354  0.2299  0.2299  0.1963
  0.1963  0.1838  0.1894  0.2162  0.2162  0.2050  0.2050  0.2043  0.1999

  free energy =  -0.196858116671E+04  energy without entropy=  -0.196878549654E+04


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4109: real time    0.1076
    SETDIJ:  cpu time    0.3320: real time    0.0836
     EDDAV:  cpu time  126.6869: real time   32.0011
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6287: real time    0.4075
    MIXING:  cpu time    0.1480: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  129.2239: real time   32.6413

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1453954E-02  (-0.1660035E-02)
 number of electron    3072.0000028 magnetization 
 augmentation part      927.8144428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4147
  1.4311  1.0591  1.0591  0.8278  0.8278  0.9240  0.8518  0.5821  0.5821  0.5404
  0.4841  0.4841  0.3349  0.2786  0.2786  0.1063  0.1063  0.2643  0.2643  0.1357
  0.1357  0.2538  0.1660  0.1744  0.2464  0.2317  0.2317  0.1979  0.1979  0.2299
  0.1907  0.2113  0.2113  0.2139  0.1996

  free energy =  -0.196857971275E+04  energy without entropy=  -0.196878601966E+04


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4008: real time    0.1044
    SETDIJ:  cpu time    0.3256: real time    0.0816
     EDDAV:  cpu time  132.8135: real time   33.5424
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6204: real time    0.4051
    MIXING:  cpu time    0.1225: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  135.2992: real time   34.1683

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.9317650E-05  (-0.2791676E-03)
 number of electron    3072.0000028 magnetization 
 augmentation part      927.8131607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4126
  1.4324  1.0603  1.0603  0.9510  0.8300  0.8300  0.7589  0.7589  0.5818  0.5818
  0.4753  0.4753  0.3444  0.2740  0.2740  0.1023  0.1069  0.2709  0.2709  0.1334
  0.1334  0.2542  0.1618  0.1675  0.2449  0.2302  0.2302  0.2279  0.1899  0.2010
  0.2010  0.1978  0.1978  0.2182  0.2123  0.2123

  free energy =  -0.196857972207E+04  energy without entropy=  -0.196878545881E+04


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4020: real time    0.1051
    SETDIJ:  cpu time    0.3343: real time    0.0844
     EDDAV:  cpu time  101.9543: real time   25.8189
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  102.7077: real time   26.0127

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.7765443E-04  (-0.7690017E-04)
 number of electron    3072.0000028 magnetization 
 augmentation part      927.8131607 magnetization 

  free energy =  -0.196857964442E+04  energy without entropy=  -0.196878558509E+04


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




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


    CHARGE:  cpu time    1.6182: real time    0.4049
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6665: real time    2.1675
    FORCOR:  cpu time    1.0878: real time    0.2752
    FORHAR:  cpu time    0.6272: real time    0.1595
    MIXING:  cpu time    0.1267: real time    0.0307
    OFIELD:  cpu time    0.0003: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.57964442 eV

  energy  without entropy=    -1968.78558509  energy(sigma->0) =    -1968.64829131
 
 d Force = 0.7921390E-01[-0.440E-01, 0.202E+00]  d Energy = 0.7936560E-01-0.152E-03
 d Force = 0.1576781E+02[ 0.492E+01, 0.266E+02]  d Ewald  = 0.1576615E+02 0.166E-02


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


    POTLOK:  cpu time    1.1277: real time    0.2934


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


scaling velocities: factor=    0.9985
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.579644  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.210444 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4312: real time   10.9189
    FEWALD:  cpu time    0.1503: real time    0.0381
    ORTHCH:  cpu time   14.1071: real time    3.5288
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  693.7553: real time  176.5050


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7130: real time    0.1803
    SETDIJ:  cpu time    1.4190: real time    0.3549
     EDDAV:  cpu time  120.4150: real time   30.4616
       DOS:  cpu time    0.7754: real time    0.2408
    CHARGE:  cpu time    1.6331: real time    0.4104
    MIXING:  cpu time    0.0457: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  125.0033: real time   31.6600

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.6400551E-01  (-0.2118879E-01)
 number of electron    3072.0000025 magnetization 
 augmentation part      927.8355511 magnetization 

  free energy =  -0.196864372758E+04  energy without entropy=  -0.196885529171E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1100
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  127.2785: real time   32.1502
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6340: real time    0.4086
    MIXING:  cpu time    0.1329: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  129.7965: real time   32.7879

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2173371E-01  (-0.2206120E-01)
 number of electron    3072.0000026 magnetization 
 augmentation part      927.8270204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4091
  1.3652  1.0686  1.0686  1.0839  0.8366  0.8366  0.7781  0.7781  0.5747  0.5747
  0.4569  0.4382  0.4382  0.3809  0.1011  0.1011  0.1297  0.1297  0.2650  0.2650
  0.2553  0.2553  0.2580  0.2580  0.1540  0.2528  0.1652  0.1884  0.1884  0.2209
  0.2209  0.1918  0.1918  0.2266  0.2171  0.2171  0.2111  0.2041

  free energy =  -0.196866546128E+04  energy without entropy=  -0.196887742632E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4144: real time    0.1086
    SETDIJ:  cpu time    0.3299: real time    0.0829
     EDDAV:  cpu time  119.9050: real time   30.3128
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6240: real time    0.4051
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  122.4266: real time   30.9480

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2134766E-03  (-0.7619332E-03)
 number of electron    3072.0000025 magnetization 
 augmentation part      927.8289423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4183
  1.2829  1.2829  1.1008  1.1008  0.8575  0.8575  0.7642  0.7642  0.7584  0.5812
  0.5812  0.4815  0.4815  0.3524  0.0976  0.0976  0.1301  0.1301  0.2460  0.2460
  0.2662  0.2662  0.1540  0.2573  0.2573  0.2560  0.1642  0.1863  0.1863  0.2288
  0.2261  0.2261  0.2159  0.2159  0.1907  0.2000  0.2000  0.2160  0.2044

  free energy =  -0.196866524781E+04  energy without entropy=  -0.196887706230E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4071: real time    0.1066
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  122.0239: real time   30.8426
       DOS:  cpu time    0.0158: real time    0.0043
    CHARGE:  cpu time    1.6426: real time    0.4079
    MIXING:  cpu time    0.1490: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  124.5644: real time   31.4803

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1818972E-04  (-0.1063526E-03)
 number of electron    3072.0000025 magnetization 
 augmentation part      927.8299953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4075
  1.3407  1.0813  1.0813  1.1074  0.8186  0.8186  0.6360  0.6360  0.5917  0.5689
  0.5689  0.3375  0.2733  0.2733  0.0955  0.1000  0.1081  0.2709  0.2709  0.2684
  0.2309  0.2309  0.1495  0.2300  0.2300  0.2219  0.2219  0.1754  0.1754  0.1692
  0.1738  0.1881  0.1952  0.2088  0.2120

  free energy =  -0.196866526600E+04  energy without entropy=  -0.196887721051E+04


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1045
    SETDIJ:  cpu time    0.3292: real time    0.0827
     EDDAV:  cpu time   95.0195: real time   24.0824
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   95.7673: real time   24.2741

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.9617768E-05  (-0.5051951E-04)
 number of electron    3072.0000025 magnetization 
 augmentation part      927.8299953 magnetization 

  free energy =  -0.196866525638E+04  energy without entropy=  -0.196887720171E+04


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




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


    CHARGE:  cpu time    1.5517: real time    0.3894
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.4932: real time    2.1242
    FORCOR:  cpu time    1.0505: real time    0.2626
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1210: real time    0.0303
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.66525638 eV

  energy  without entropy=    -1968.87720171  energy(sigma->0) =    -1968.73590482
 
 d Force = 0.8525877E-01[-0.383E-01, 0.209E+00]  d Energy = 0.8561196E-01-0.353E-03
 d Force = 0.1612368E+02[ 0.519E+01, 0.271E+02]  d Ewald  = 0.1612238E+02 0.131E-02


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


    POTLOK:  cpu time    1.0600: real time    0.2736


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


scaling velocities: factor=    0.9984
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0097: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.665256  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.296056 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4335: real time   10.9125
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.0177: real time    3.5060
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  664.9443: real time  170.4533


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0478: real time    0.2644
    SETDIJ:  cpu time    0.6613: real time    0.1654
     EDDAV:  cpu time  118.7315: real time   30.1440
       DOS:  cpu time    0.6910: real time    0.1707
    CHARGE:  cpu time    1.5765: real time    0.3941
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  122.7561: real time   31.1506

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.6954656E-01  (-0.1987440E-01)
 number of electron    3072.0000200 magnetization 
 augmentation part      927.8446688 magnetization 

  free energy =  -0.196873481256E+04  energy without entropy=  -0.196895042883E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1060
    SETDIJ:  cpu time    0.3296: real time    0.0829
     EDDAV:  cpu time  125.1348: real time   31.6211
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6135: real time    0.4034
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  127.6245: real time   32.2504

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2028710E-01  (-0.2050894E-01)
 number of electron    3072.0000201 magnetization 
 augmentation part      927.8455533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4075
  1.3436  1.1235  1.0854  1.0854  0.8633  0.8633  0.6333  0.6333  0.6137  0.5771
  0.5771  0.4816  0.2672  0.2672  0.0855  0.1012  0.2922  0.2922  0.1201  0.2768
  0.1442  0.2560  0.1666  0.1666  0.2320  0.2320  0.2199  0.2199  0.1773  0.1860
  0.1860  0.1878  0.2453  0.2308  0.2236  0.2083  0.2124

  free energy =  -0.196875509966E+04  energy without entropy=  -0.196897144617E+04


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4418: real time    0.1164
    SETDIJ:  cpu time    0.3287: real time    0.0826
     EDDAV:  cpu time  119.8396: real time   30.2897
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6376: real time    0.4095
    MIXING:  cpu time    0.1320: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  122.3962: real time   30.9353

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3100269E-03  (-0.8121387E-03)
 number of electron    3072.0000200 magnetization 
 augmentation part      927.8479518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4160
  1.3456  1.1215  1.0741  1.0741  0.8625  0.8625  0.6812  0.6812  0.6497  0.6194
  0.6194  0.5438  0.5438  0.0853  0.3151  0.1009  0.2773  0.2773  0.1207  0.1399
  0.2736  0.2671  0.1628  0.1628  0.1738  0.1738  0.2299  0.2299  0.2454  0.2368
  0.2368  0.2182  0.2182  0.1786  0.1879  0.1989  0.2079  0.2114

  free energy =  -0.196875478964E+04  energy without entropy=  -0.196897049764E+04


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4281: real time    0.1131
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  120.2489: real time   30.3944
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6280: real time    0.4052
    MIXING:  cpu time    0.1366: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  122.7846: real time   31.0330

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.2729474E-04  (-0.1327755E-03)
 number of electron    3072.0000200 magnetization 
 augmentation part      927.8502236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4179
  1.3928  1.0531  1.0531  1.0246  0.8522  0.8522  0.8404  0.8404  0.6331  0.6331
  0.6415  0.5432  0.5432  0.0856  0.3177  0.2958  0.2958  0.1002  0.1178  0.1316
  0.2710  0.1504  0.2437  0.2437  0.1639  0.1757  0.1757  0.2565  0.1813  0.1877
  0.1975  0.2233  0.2233  0.2079  0.2143  0.2143  0.2483  0.2350  0.2392

  free energy =  -0.196875481693E+04  energy without entropy=  -0.196897091897E+04


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3935: real time    0.1022
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   92.3888: real time   23.4262
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   93.1257: real time   23.6145

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.9452424E-04  (-0.4741419E-04)
 number of electron    3072.0000200 magnetization 
 augmentation part      927.8502236 magnetization 

  free energy =  -0.196875472241E+04  energy without entropy=  -0.196897062915E+04


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




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


    CHARGE:  cpu time    1.6218: real time    0.4055
    FORLOC:  cpu time    0.5498: real time    0.1374
    FORNL :  cpu time    8.6343: real time    2.1594
    FORCOR:  cpu time    1.0570: real time    0.2648
    FORHAR:  cpu time    0.6058: real time    0.1515
    MIXING:  cpu time    0.1459: real time    0.0365
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.75472241 eV

  energy  without entropy=    -1968.97062915  energy(sigma->0) =    -1968.82669132
 
 d Force = 0.8885309E-01[-0.354E-01, 0.213E+00]  d Energy = 0.8946603E-01-0.613E-03
 d Force = 0.1607897E+02[ 0.508E+01, 0.271E+02]  d Ewald  = 0.1607794E+02 0.103E-02


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


    POTLOK:  cpu time    1.0538: real time    0.2716


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


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.754722  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.385522 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4987: real time   10.8895
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.0127: real time    3.5043
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  655.8611: real time  167.0651


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3775: real time    0.0962
    SETDIJ:  cpu time    1.1505: real time    0.2878
     EDDAV:  cpu time  121.6300: real time   30.7835
       DOS:  cpu time    0.5143: real time    0.1287
    CHARGE:  cpu time    1.5816: real time    0.3955
    MIXING:  cpu time    0.0453: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  125.3015: real time   31.7036

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.7288305E-01  (-0.1919577E-01)
 number of electron    3072.0000408 magnetization 
 augmentation part      927.8769236 magnetization 

  free energy =  -0.196882769998E+04  energy without entropy=  -0.196904531753E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3952: real time    0.1052
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  124.1270: real time   31.3619
       DOS:  cpu time    0.0166: real time    0.0043
    CHARGE:  cpu time    1.6359: real time    0.4090
    MIXING:  cpu time    0.1233: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  126.6253: real time   31.9932

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2214973E-01  (-0.2047749E-01)
 number of electron    3072.0000407 magnetization 
 augmentation part      927.8792708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4342
  1.5392  1.1000  1.1000  1.1001  1.1001  1.0031  0.7739  0.7739  0.6470  0.5445
  0.5445  0.3999  0.3111  0.3111  0.0936  0.1077  0.2830  0.2830  0.1285  0.1354
  0.1591  0.2637  0.1750  0.1750  0.1760  0.2471  0.2471  0.1871  0.2383  0.1984
  0.1984  0.2112  0.2112  0.2236  0.2236  0.2186

  free energy =  -0.196884984971E+04  energy without entropy=  -0.196906740028E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3949: real time    0.1053
    SETDIJ:  cpu time    0.3279: real time    0.0826
     EDDAV:  cpu time  124.7163: real time   31.5127
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6256: real time    0.4055
    MIXING:  cpu time    0.1274: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.2076: real time   32.1422

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3348847E-02  (-0.2744682E-02)
 number of electron    3072.0000408 magnetization 
 augmentation part      927.8776685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4375
  1.5926  1.1071  1.1071  1.1327  1.1327  1.0549  0.7631  0.7631  0.6506  0.5379
  0.5379  0.4664  0.4010  0.0936  0.3151  0.3151  0.1077  0.1243  0.1321  0.1515
  0.2735  0.2592  0.2592  0.1742  0.1742  0.1764  0.2412  0.2412  0.2411  0.2227
  0.2227  0.1862  0.2139  0.2139  0.2039  0.1996  0.1996

  free energy =  -0.196884650086E+04  energy without entropy=  -0.196906384441E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3923: real time    0.1045
    SETDIJ:  cpu time    0.3364: real time    0.0850
     EDDAV:  cpu time  126.0889: real time   31.8607
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6426: real time    0.4107
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  128.6100: real time   32.4985

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.4380313E-04  (-0.4144810E-03)
 number of electron    3072.0000408 magnetization 
 augmentation part      927.8759199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4388
  1.6543  1.1154  1.1154  1.1775  1.1775  1.0706  0.7691  0.7691  0.6630  0.5571
  0.5571  0.5040  0.4027  0.0898  0.3168  0.3168  0.1078  0.1294  0.1294  0.1444
  0.2775  0.2583  0.2583  0.1707  0.1707  0.1745  0.2412  0.2412  0.2409  0.2241
  0.2241  0.1863  0.2168  0.2168  0.1988  0.1988  0.2042  0.2042

  free energy =  -0.196884654467E+04  energy without entropy=  -0.196906410354E+04


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4047: real time    0.1058
    SETDIJ:  cpu time    0.3277: real time    0.0820
     EDDAV:  cpu time  117.2852: real time   29.6586
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6393: real time    0.4070
    MIXING:  cpu time    0.1380: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  119.8111: real time   30.2923

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.1112637E-03  (-0.9351659E-04)
 number of electron    3072.0000408 magnetization 
 augmentation part      927.8761357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4413
  1.7082  1.2347  1.2347  1.1345  1.1345  1.0724  0.7703  0.7703  0.6653  0.5619
  0.5619  0.4270  0.4270  0.3564  0.0797  0.3357  0.3047  0.3047  0.1060  0.1060
  0.1320  0.2591  0.2591  0.1431  0.1588  0.2433  0.2433  0.2337  0.1835  0.1835
  0.1825  0.2168  0.2168  0.2096  0.2096  0.2003  0.2003  0.2001  0.2410

  free energy =  -0.196884643340E+04  energy without entropy=  -0.196906388471E+04


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4017: real time    0.1055
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time   73.3615: real time   18.6612
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   74.1052: real time   18.8523

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1259294E-04  (-0.1589186E-04)
 number of electron    3072.0000408 magnetization 
 augmentation part      927.8761357 magnetization 

  free energy =  -0.196884642081E+04  energy without entropy=  -0.196906383010E+04


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




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


    CHARGE:  cpu time    1.6093: real time    0.4052
    FORLOC:  cpu time    0.5513: real time    0.1379
    FORNL :  cpu time    8.6482: real time    2.1634
    FORCOR:  cpu time    1.0472: real time    0.2615
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1458: real time    0.0365
    OFIELD:  cpu time    0.0017: real time    0.0005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.84642081 eV

  energy  without entropy=    -1969.06383010  energy(sigma->0) =    -1968.91889057
 
 d Force = 0.9113832E-01[-0.323E-01, 0.215E+00]  d Energy = 0.9169840E-01-0.560E-03
 d Force = 0.1565863E+02[ 0.460E+01, 0.267E+02]  d Ewald  = 0.1565786E+02 0.772E-03


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


    POTLOK:  cpu time    1.0674: real time    0.2755


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


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0280: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.846421  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.477221 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6505: real time   10.9278
    FEWALD:  cpu time    0.1489: real time    0.0378
    ORTHCH:  cpu time   14.0675: real time    3.5187
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  768.7330: real time  195.5403


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1319: real time    0.2842
    SETDIJ:  cpu time    1.3053: real time    0.3271
     EDDAV:  cpu time  123.6227: real time   31.2487
       DOS:  cpu time    0.5593: real time    0.1399
    CHARGE:  cpu time    1.5768: real time    0.3942
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  128.2435: real time   32.4062

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.7080707E-01  (-0.2092084E-01)
 number of electron    3072.0000441 magnetization 
 augmentation part      927.9052604 magnetization 

  free energy =  -0.196891724048E+04  energy without entropy=  -0.196913481548E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3965: real time    0.1059
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  125.3154: real time   31.6639
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6282: real time    0.4080
    MIXING:  cpu time    0.1189: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  127.8012: real time   32.2942

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2446424E-01  (-0.2363518E-01)
 number of electron    3072.0000441 magnetization 
 augmentation part      927.9011463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4456
  1.8828  1.1920  1.0621  1.0621  1.0050  1.0050  0.6625  0.6625  0.7367  0.6208
  0.6208  0.3987  0.3570  0.3570  0.3267  0.0896  0.1039  0.1314  0.1314  0.2741
  0.2528  0.2528  0.1652  0.1652  0.1664  0.1747  0.2449  0.2408  0.2134  0.2134
  0.2305  0.1997  0.1997  0.2195  0.2122  0.2099

  free energy =  -0.196894170472E+04  energy without entropy=  -0.196915602916E+04


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3979: real time    0.1037
    SETDIJ:  cpu time    0.3266: real time    0.0815
     EDDAV:  cpu time  126.5130: real time   31.9653
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6137: real time    0.4039
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  128.9989: real time   32.5909

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3178512E-02  (-0.2614873E-02)
 number of electron    3072.0000441 magnetization 
 augmentation part      927.8973517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4471
  1.8712  1.1968  1.0577  1.0577  1.0169  1.0169  0.8001  0.6480  0.6480  0.6169
  0.5702  0.5702  0.3960  0.3960  0.0909  0.0951  0.3377  0.1118  0.1323  0.2627
  0.2627  0.2717  0.2717  0.1592  0.1592  0.1648  0.1767  0.2460  0.2398  0.2146
  0.2146  0.2238  0.2238  0.1991  0.1991  0.2122  0.2098

  free energy =  -0.196893852621E+04  energy without entropy=  -0.196915622049E+04


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3707: real time    0.0949
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  127.7453: real time   32.2721
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6311: real time    0.4078
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  130.2229: real time   32.8940

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1684574E-03  (-0.3715198E-03)
 number of electron    3072.0000441 magnetization 
 augmentation part      927.8956862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4470
  1.9120  1.2004  1.0761  1.0761  1.0241  1.0241  0.7902  0.6752  0.6752  0.6276
  0.6121  0.6121  0.3898  0.3898  0.0893  0.0958  0.3183  0.3183  0.1109  0.1296
  0.2841  0.2566  0.2566  0.1659  0.1659  0.1714  0.1714  0.1774  0.2441  0.2441
  0.1948  0.2132  0.2132  0.2257  0.2257  0.2163  0.2114  0.2026

  free energy =  -0.196893869467E+04  energy without entropy=  -0.196915524927E+04


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1039
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  114.5923: real time   28.9795
       DOS:  cpu time    0.0170: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  115.3342: real time   29.1694

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.7534219E-04  (-0.9015903E-04)
 number of electron    3072.0000441 magnetization 
 augmentation part      927.8956862 magnetization 

  free energy =  -0.196893861932E+04  energy without entropy=  -0.196915558770E+04


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




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


    CHARGE:  cpu time    1.6094: real time    0.4024
    FORLOC:  cpu time    0.5503: real time    0.1376
    FORNL :  cpu time    8.6506: real time    2.1632
    FORCOR:  cpu time    1.0449: real time    0.2613
    FORHAR:  cpu time    0.6064: real time    0.1517
    MIXING:  cpu time    0.1341: real time    0.0335
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.93861932 eV

  energy  without entropy=    -1969.15558770  energy(sigma->0) =    -1969.01094211
 
 d Force = 0.9171019E-01[-0.326E-01, 0.216E+00]  d Energy = 0.9219851E-01-0.488E-03
 d Force = 0.1489573E+02[ 0.379E+01, 0.260E+02]  d Ewald  = 0.1489519E+02 0.540E-03


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


    POTLOK:  cpu time    1.0447: real time    0.2681


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


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0210: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.938619  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.569419 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5215: real time   10.9633
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.6875: real time    3.4225
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  697.4429: real time  177.4187


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    1.6014: real time    0.4023
    SETDIJ:  cpu time    1.1269: real time    0.2823
     EDDAV:  cpu time  123.3025: real time   31.1584
       DOS:  cpu time    0.3052: real time    0.1308
    CHARGE:  cpu time    1.5639: real time    0.3933
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  127.9498: real time   32.3795

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.7316954E-01  (-0.1923244E-01)
 number of electron    3072.0000370 magnetization 
 augmentation part      927.9111684 magnetization 

  free energy =  -0.196901186421E+04  energy without entropy=  -0.196922602170E+04


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4046: real time    0.1058
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  125.2054: real time   31.6354
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6368: real time    0.4075
    MIXING:  cpu time    0.1503: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  127.7418: real time   32.2730

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1847672E-01  (-0.1913373E-01)
 number of electron    3072.0000370 magnetization 
 augmentation part      927.9106388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4539
  1.9278  1.2547  0.9999  0.9999  1.0227  1.0227  0.6336  0.6336  0.6280  0.5883
  0.5883  0.4706  0.4706  0.3960  0.0891  0.3202  0.1085  0.1378  0.2775  0.1491
  0.1594  0.2635  0.2477  0.2477  0.1718  0.1718  0.2381  0.1874  0.2171  0.2171
  0.2165  0.2165  0.2029  0.2029  0.2074

  free energy =  -0.196903034093E+04  energy without entropy=  -0.196924580388E+04


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4046: real time    0.1055
    SETDIJ:  cpu time    0.3313: real time    0.0833
     EDDAV:  cpu time  124.7938: real time   31.5400
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6306: real time    0.4079
    MIXING:  cpu time    0.1208: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time  127.2968: real time   32.1709

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2115414E-03  (-0.1162264E-02)
 number of electron    3072.0000371 magnetization 
 augmentation part      927.9113731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4558
  1.9203  1.2559  1.0674  1.0674  1.0146  1.0146  0.7251  0.7251  0.6268  0.5786
  0.5786  0.4993  0.4993  0.3767  0.0857  0.3314  0.1078  0.2841  0.1383  0.2660
  0.1475  0.2430  0.2430  0.1629  0.1719  0.1719  0.2377  0.1806  0.2196  0.2196
  0.2183  0.2183  0.1992  0.1992  0.2064  0.2064

  free energy =  -0.196903012939E+04  energy without entropy=  -0.196924519006E+04


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3833: real time    0.1019
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  124.1596: real time   31.3737
       DOS:  cpu time    0.0170: real time    0.0044
    CHARGE:  cpu time    1.6253: real time    0.4063
    MIXING:  cpu time    0.1280: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  126.6390: real time   31.9999

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1755396E-03  (-0.3116529E-03)
 number of electron    3072.0000370 magnetization 
 augmentation part      927.9095583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4608
  1.9191  1.2454  1.1934  1.1934  0.9417  0.9417  0.8831  0.8831  0.6378  0.5867
  0.5867  0.5017  0.5017  0.3823  0.0849  0.3281  0.1012  0.2797  0.1401  0.2660
  0.1458  0.1533  0.1734  0.1766  0.1766  0.2003  0.2003  0.2411  0.2411  0.2399
  0.2199  0.2199  0.2234  0.2234  0.2102  0.2029  0.2054

  free energy =  -0.196902995385E+04  energy without entropy=  -0.196924498527E+04


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




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3984: real time    0.1039
    SETDIJ:  cpu time    0.3266: real time    0.0820
     EDDAV:  cpu time  101.9291: real time   25.8106
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  102.6703: real time   26.0006

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.6242917E-04  (-0.9969821E-04)
 number of electron    3072.0000370 magnetization 
 augmentation part      927.9095583 magnetization 

  free energy =  -0.196902989142E+04  energy without entropy=  -0.196924486439E+04


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




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


    CHARGE:  cpu time    1.6195: real time    0.4049
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6445: real time    2.1617
    FORCOR:  cpu time    1.0477: real time    0.2618
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1299: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.02989142 eV

  energy  without entropy=    -1969.24486439  energy(sigma->0) =    -1969.10154908
 
 d Force = 0.9010819E-01[-0.345E-01, 0.215E+00]  d Energy = 0.9127209E-01-0.116E-02
 d Force = 0.1386202E+02[ 0.272E+01, 0.250E+02]  d Ewald  = 0.1386159E+02 0.433E-03


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


    POTLOK:  cpu time    1.0460: real time    0.2687


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


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0276: real time    0.0111

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.029891  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.660691 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5181: real time   10.9149
    FEWALD:  cpu time    0.1499: real time    0.0380
    ORTHCH:  cpu time   13.6938: real time    3.4243
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  679.1645: real time  172.8462


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8625: real time    0.2177
    SETDIJ:  cpu time    0.9030: real time    0.2259
     EDDAV:  cpu time  120.9613: real time   30.6358
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.5816: real time    0.3956
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  124.3753: real time   31.4918

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.7116667E-01  (-0.2012188E-01)
 number of electron    3072.0000140 magnetization 
 augmentation part      927.9171023 magnetization 

  free energy =  -0.196910112052E+04  energy without entropy=  -0.196931401372E+04


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3979: real time    0.1065
    SETDIJ:  cpu time    0.3310: real time    0.0833
     EDDAV:  cpu time  126.7693: real time   32.0251
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6315: real time    0.4079
    MIXING:  cpu time    0.1255: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  129.2825: real time   32.6614

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2308783E-01  (-0.2167569E-01)
 number of electron    3072.0000139 magnetization 
 augmentation part      927.9100669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4583
  1.9217  1.4069  1.2090  1.2090  0.9960  0.9673  0.9673  0.8115  0.6133  0.6133
  0.5794  0.5794  0.4859  0.4056  0.3051  0.3051  0.0833  0.1011  0.2865  0.2653
  0.1306  0.1426  0.1426  0.2449  0.2449  0.1629  0.1629  0.1704  0.2365  0.2365
  0.2081  0.2081  0.2173  0.2173  0.2167  0.2020  0.2020  0.2073  0.2073

  free energy =  -0.196912420835E+04  energy without entropy=  -0.196933435101E+04


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3928: real time    0.1040
    SETDIJ:  cpu time    0.3371: real time    0.0817
     EDDAV:  cpu time  123.2785: real time   31.1515
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6251: real time    0.4063
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.7896: real time   31.7850

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3925532E-02  (-0.2589812E-02)
 number of electron    3072.0000140 magnetization 
 augmentation part      927.9057067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4413
  2.0114  1.5076  1.0112  1.0112  0.9975  0.8404  0.8404  0.7137  0.5608  0.4484
  0.4119  0.4119  0.0930  0.1050  0.2976  0.2976  0.1267  0.2778  0.1424  0.2543
  0.2543  0.1620  0.1620  0.1700  0.1860  0.2374  0.2148  0.2148  0.2277  0.2277
  0.1967  0.2062  0.2062  0.2076  0.2116

  free energy =  -0.196912028282E+04  energy without entropy=  -0.196933268743E+04


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3897: real time    0.1037
    SETDIJ:  cpu time    0.3322: real time    0.0837
     EDDAV:  cpu time  139.7156: real time   35.2661
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6396: real time    0.4100
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  142.2192: real time   35.8991

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.1734526E-03  (-0.3513046E-03)
 number of electron    3072.0000140 magnetization 
 augmentation part      927.9071652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4403
  2.0048  1.5391  0.9846  0.9846  1.0030  0.8843  0.8843  0.7698  0.6296  0.4420
  0.4076  0.4076  0.0927  0.1041  0.2944  0.2944  0.1260  0.2752  0.2598  0.2598
  0.1420  0.1612  0.1612  0.1694  0.2387  0.2387  0.1855  0.2299  0.2208  0.2208
  0.2029  0.2029  0.1976  0.2125  0.2125  0.2061

  free energy =  -0.196912045627E+04  energy without entropy=  -0.196933233448E+04


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3979: real time    0.1036
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  120.1969: real time   30.3865
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6383: real time    0.4068
    MIXING:  cpu time    0.1267: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time  122.7014: real time   31.0144

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1048435E-03  (-0.9778001E-04)
 number of electron    3072.0000139 magnetization 
 augmentation part      927.9077667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4455
  2.0044  1.5395  1.0380  0.9922  0.9922  0.9365  0.9365  0.7575  0.7575  0.4188
  0.4101  0.4101  0.3514  0.3514  0.0940  0.1035  0.2932  0.1277  0.1443  0.1443
  0.2769  0.2615  0.2615  0.1654  0.1688  0.2068  0.2068  0.1822  0.2394  0.2367
  0.2290  0.1963  0.2057  0.2057  0.2192  0.2064  0.2113

  free energy =  -0.196912035143E+04  energy without entropy=  -0.196933246355E+04


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




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3902: real time    0.1042
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time   80.2012: real time   20.3700
       DOS:  cpu time    0.0161: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   80.9342: real time   20.5601

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.8890405E-05  (-0.2714689E-04)
 number of electron    3072.0000139 magnetization 
 augmentation part      927.9077667 magnetization 

  free energy =  -0.196912034254E+04  energy without entropy=  -0.196933229377E+04


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




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


    CHARGE:  cpu time    1.6186: real time    0.4047
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6658: real time    2.1675
    FORCOR:  cpu time    1.0487: real time    0.2618
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1281: real time    0.0320
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.12034254 eV

  energy  without entropy=    -1969.33229377  energy(sigma->0) =    -1969.19099295
 
 d Force = 0.8935925E-01[-0.335E-01, 0.212E+00]  d Energy = 0.9045112E-01-0.109E-02
 d Force = 0.1263425E+02[ 0.147E+01, 0.238E+02]  d Ewald  = 0.1263394E+02 0.315E-03


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


    POTLOK:  cpu time    1.0526: real time    0.2705


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


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.120343  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.751142 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3265: real time   10.8913
    FEWALD:  cpu time    0.1567: real time    0.0379
    ORTHCH:  cpu time   13.9918: real time    3.4980
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  791.9870: real time  201.4094


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8444: real time    0.2143
    SETDIJ:  cpu time    1.2333: real time    0.3073
     EDDAV:  cpu time  128.4771: real time   32.4782
       DOS:  cpu time    0.3959: real time    0.1142
    CHARGE:  cpu time    1.5498: real time    0.3898
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  132.5507: real time   33.5165

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.6889257E-01  (-0.2172623E-01)
 number of electron    3071.9999634 magnetization 
 augmentation part      927.8931489 magnetization 

  free energy =  -0.196918924400E+04  energy without entropy=  -0.196939744553E+04


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4137: real time    0.1102
    SETDIJ:  cpu time    0.3330: real time    0.0830
     EDDAV:  cpu time  127.0974: real time   32.1154
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.6308: real time   32.7554

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2279245E-01  (-0.2270042E-01)
 number of electron    3071.9999635 magnetization 
 augmentation part      927.9062220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4488
  2.0010  1.5215  1.2821  0.9762  0.9762  1.0043  1.0043  0.8371  0.8371  0.4689
  0.4689  0.3720  0.3720  0.3356  0.3356  0.0896  0.1011  0.1202  0.1316  0.2795
  0.1393  0.2605  0.2605  0.1656  0.1656  0.1751  0.2464  0.2117  0.2117  0.2402
  0.2284  0.2284  0.2264  0.1966  0.2039  0.2039  0.2102  0.2102  0.2023

  free energy =  -0.196921203644E+04  energy without entropy=  -0.196942046171E+04


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4067: real time    0.1061
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time  121.6387: real time   30.8627
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6174: real time    0.4044
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  124.1581: real time   31.4973

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1251194E-02  (-0.1413817E-02)
 number of electron    3071.9999634 magnetization 
 augmentation part      927.9068476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4497
  1.9554  1.5154  1.3174  1.0199  0.8606  0.7975  0.7975  0.7743  0.5886  0.5257
  0.4614  0.3337  0.3337  0.3428  0.0967  0.1085  0.1157  0.2866  0.1344  0.1407
  0.2586  0.2586  0.1674  0.2423  0.2077  0.2077  0.1857  0.2288  0.2288  0.2258
  0.1975  0.2058  0.2058  0.2071  0.2043

  free energy =  -0.196921078525E+04  energy without entropy=  -0.196941910638E+04


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4046: real time    0.1058
    SETDIJ:  cpu time    0.3294: real time    0.0827
     EDDAV:  cpu time  137.1286: real time   34.6240
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6335: real time    0.4084
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  139.6362: real time   35.2561

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1544550E-03  (-0.2443053E-03)
 number of electron    3071.9999634 magnetization 
 augmentation part      927.9088594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4481
  1.9531  1.4711  1.3388  1.0541  0.9546  0.7858  0.7858  0.8071  0.6092  0.5684
  0.4582  0.3419  0.3419  0.0993  0.1080  0.1097  0.1231  0.2980  0.1413  0.2850
  0.2667  0.2667  0.1661  0.2468  0.2468  0.1786  0.2132  0.2132  0.2324  0.2324
  0.2038  0.2038  0.2001  0.2030  0.2069  0.2187

  free energy =  -0.196921093970E+04  energy without entropy=  -0.196941963177E+04


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3960: real time    0.1050
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  102.9785: real time   26.0768
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6416: real time    0.4076
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  105.4878: real time   26.7078

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.1030688E-03  (-0.8621709E-04)
 number of electron    3071.9999634 magnetization 
 augmentation part      927.9103295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4510
  1.9602  1.3783  1.3783  1.2167  0.9385  0.8069  0.8069  0.8500  0.6168  0.5674
  0.4379  0.4379  0.4145  0.2882  0.2882  0.1003  0.1003  0.1072  0.1189  0.1398
  0.2855  0.2663  0.2563  0.2563  0.1662  0.1782  0.2318  0.2318  0.2067  0.2067
  0.2208  0.2062  0.2062  0.1998  0.2011  0.2074  0.2074

  free energy =  -0.196921083663E+04  energy without entropy=  -0.196941930208E+04


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




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4269: real time    0.1130
    SETDIJ:  cpu time    0.3319: real time    0.0835
     EDDAV:  cpu time   78.4284: real time   19.9286
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   79.2039: real time   20.1294

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.2357399E-04  (-0.2213760E-04)
 number of electron    3071.9999634 magnetization 
 augmentation part      927.9103295 magnetization 

  free energy =  -0.196921081306E+04  energy without entropy=  -0.196941935718E+04


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




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


    CHARGE:  cpu time    1.6142: real time    0.4036
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6524: real time    2.1633
    FORCOR:  cpu time    1.0471: real time    0.2627
    FORHAR:  cpu time    0.6077: real time    0.1519
    MIXING:  cpu time    0.1312: real time    0.0323
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.21081306 eV

  energy  without entropy=    -1969.41935718  energy(sigma->0) =    -1969.28032777
 
 d Force = 0.9036604E-01[-0.324E-01, 0.213E+00]  d Energy = 0.9047052E-01-0.104E-03
 d Force = 0.1130150E+02[ 0.133E+00, 0.225E+02]  d Ewald  = 0.1130117E+02 0.329E-03


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


    POTLOK:  cpu time    1.0428: real time    0.2674


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


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0360: real time    0.0123

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.210813  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.841613 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5233: real time   10.9336
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.9679: real time    3.4927
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  778.0914: real time  198.0435


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3018: real time    0.3272
    SETDIJ:  cpu time    1.2359: real time    0.3102
     EDDAV:  cpu time  120.7312: real time   30.5715
       DOS:  cpu time    0.6962: real time    0.1742
    CHARGE:  cpu time    1.5667: real time    0.3917
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  125.5812: real time   31.7872

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.7287337E-01  (-0.2075799E-01)
 number of electron    3071.9999061 magnetization 
 augmentation part      927.9231597 magnetization 

  free energy =  -0.196928371000E+04  energy without entropy=  -0.196948826210E+04


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3981: real time    0.1039
    SETDIJ:  cpu time    0.3295: real time    0.0829
     EDDAV:  cpu time  122.2706: real time   30.8978
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6361: real time    0.4091
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  124.7883: real time   31.5323

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2056979E-01  (-0.2078976E-01)
 number of electron    3071.9999061 magnetization 
 augmentation part      927.9253986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4616
  1.9554  1.5566  1.5566  1.1262  1.1262  0.8939  0.7925  0.7925  0.8137  0.6299
  0.5587  0.4551  0.3777  0.3043  0.3043  0.0971  0.0971  0.1055  0.1184  0.1384
  0.2877  0.1632  0.2643  0.2643  0.2510  0.2454  0.2454  0.2071  0.2071  0.2323
  0.1864  0.1892  0.2214  0.2161  0.2049  0.2049  0.1971  0.2065  0.2065

  free energy =  -0.196930427979E+04  energy without entropy=  -0.196951010216E+04


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3928: real time    0.1027
    SETDIJ:  cpu time    0.3321: real time    0.0839
     EDDAV:  cpu time  123.3689: real time   31.1756
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6250: real time    0.4063
    MIXING:  cpu time    0.1498: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.8862: real time   31.8105

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5320555E-03  (-0.1017114E-02)
 number of electron    3071.9999062 magnetization 
 augmentation part      927.9210495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4573
  1.7760  1.4805  1.4805  1.0308  1.0308  0.8613  0.7396  0.7396  0.5690  0.5690
  0.5581  0.3277  0.3277  0.3417  0.1010  0.1010  0.1180  0.2969  0.1491  0.1633
  0.1633  0.2623  0.2523  0.2523  0.1762  0.2191  0.2191  0.2288  0.2288  0.2219
  0.1935  0.2084  0.2084  0.2078  0.2026

  free energy =  -0.196930374773E+04  energy without entropy=  -0.196950856849E+04


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3970: real time    0.1064
    SETDIJ:  cpu time    0.3269: real time    0.0819
     EDDAV:  cpu time  122.8861: real time   31.0635
       DOS:  cpu time    0.0282: real time    0.0044
    CHARGE:  cpu time    1.6347: real time    0.4086
    MIXING:  cpu time    0.1230: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  125.3963: real time   31.6955

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.7521984E-04  (-0.1665811E-03)
 number of electron    3071.9999061 magnetization 
 augmentation part      927.9199913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4528
  1.7907  1.4746  1.4746  1.1488  0.9380  0.9380  0.7113  0.7113  0.6095  0.6095
  0.5074  0.3315  0.3315  0.3586  0.1013  0.1013  0.1174  0.1298  0.2962  0.1627
  0.1627  0.2154  0.2154  0.2623  0.2448  0.2448  0.2495  0.1817  0.1817  0.2309
  0.2268  0.2197  0.2094  0.2076  0.2014  0.2030

  free energy =  -0.196930382295E+04  energy without entropy=  -0.196950876023E+04


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4063: real time    0.1061
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time   89.1519: real time   22.6129
       DOS:  cpu time    0.0189: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   89.9024: real time   22.8055

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.8272321E-04  (-0.4784971E-04)
 number of electron    3071.9999061 magnetization 
 augmentation part      927.9199913 magnetization 

  free energy =  -0.196930374023E+04  energy without entropy=  -0.196950864730E+04


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




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


    CHARGE:  cpu time    1.5948: real time    0.3988
    FORLOC:  cpu time    0.5515: real time    0.1379
    FORNL :  cpu time    8.6341: real time    2.1595
    FORCOR:  cpu time    1.0454: real time    0.2611
    FORHAR:  cpu time    0.6062: real time    0.1517
    MIXING:  cpu time    0.1249: real time    0.0312
    OFIELD:  cpu time    0.0017: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.30374023 eV

  energy  without entropy=    -1969.50864730  energy(sigma->0) =    -1969.37204258
 
 d Force = 0.9249595E-01[-0.293E-01, 0.214E+00]  d Energy = 0.9292717E-01-0.431E-03
 d Force = 0.9912368E+01[-0.125E+01, 0.211E+02]  d Ewald  = 0.9911979E+01 0.388E-03


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


    POTLOK:  cpu time    1.0676: real time    0.2762


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


scaling velocities: factor=    0.9982
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.303740  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.934540 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4726: real time   10.9726
    FEWALD:  cpu time    0.1496: real time    0.0379
    ORTHCH:  cpu time   14.0433: real time    3.5127
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  658.8703: real time  167.8442


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1710: real time    0.2953
    SETDIJ:  cpu time    1.3096: real time    0.3275
     EDDAV:  cpu time  117.9401: real time   29.8651
       DOS:  cpu time    0.6673: real time    0.1669
    CHARGE:  cpu time    1.5729: real time    0.3933
    MIXING:  cpu time    0.0466: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  122.7100: real time   31.0604

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.7568412E-01  (-0.2190036E-01)
 number of electron    3071.9998643 magnetization 
 augmentation part      927.9381918 magnetization 

  free energy =  -0.196937950707E+04  energy without entropy=  -0.196958118317E+04


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5974: real time    0.1733
    SETDIJ:  cpu time    0.3332: real time    0.0841
     EDDAV:  cpu time  125.0724: real time   31.6014
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6216: real time    0.4055
    MIXING:  cpu time    0.1343: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  127.7757: real time   32.3022

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2200547E-01  (-0.2225413E-01)
 number of electron    3071.9998642 magnetization 
 augmentation part      927.9230027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4467
  1.7993  1.4791  1.4791  1.2446  0.9226  0.9226  0.7372  0.7372  0.5646  0.5646
  0.4594  0.4594  0.3401  0.3401  0.1049  0.1049  0.1061  0.3150  0.1344  0.2833
  0.2683  0.2683  0.2668  0.1602  0.1628  0.1628  0.2228  0.2228  0.2480  0.2313
  0.2313  0.1861  0.2195  0.1981  0.1981  0.2134  0.2092  0.2047

  free energy =  -0.196940151254E+04  energy without entropy=  -0.196960299984E+04


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4471: real time    0.1163
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  124.4783: real time   31.4533
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6316: real time    0.4080
    MIXING:  cpu time    0.1365: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  127.0380: real time   32.0980

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3163831E-03  (-0.8386103E-03)
 number of electron    3071.9998642 magnetization 
 augmentation part      927.9203639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4492
  1.8034  1.4804  1.4804  1.2673  0.9128  0.9128  0.7666  0.7666  0.5972  0.5972
  0.5535  0.5535  0.3514  0.3514  0.3395  0.1023  0.1023  0.1028  0.1345  0.2889
  0.2587  0.2587  0.1529  0.1629  0.1629  0.2626  0.2568  0.2181  0.2181  0.2416
  0.1865  0.1865  0.2302  0.2224  0.2224  0.2093  0.1995  0.2009  0.2046

  free energy =  -0.196940119616E+04  energy without entropy=  -0.196960237970E+04


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3965: real time    0.1035
    SETDIJ:  cpu time    0.3616: real time    0.0935
     EDDAV:  cpu time  122.8685: real time   31.0537
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6196: real time    0.4049
    MIXING:  cpu time    0.1497: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.4137: real time   31.6978

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1102878E-04  (-0.1252206E-03)
 number of electron    3071.9998643 magnetization 
 augmentation part      927.9194728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4382
  1.5546  1.4386  1.4386  0.9322  0.9322  0.8302  0.7670  0.7670  0.6136  0.4933
  0.3374  0.3374  0.3368  0.1058  0.1058  0.3144  0.1147  0.2680  0.2680  0.2725
  0.2725  0.1565  0.1565  0.1565  0.2493  0.2493  0.1803  0.2338  0.1939  0.1939
  0.2263  0.2081  0.2081  0.2090  0.2140

  free energy =  -0.196940120719E+04  energy without entropy=  -0.196960249184E+04


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3905: real time    0.1043
    SETDIJ:  cpu time    0.3294: real time    0.0832
     EDDAV:  cpu time   82.8758: real time   21.0466
       DOS:  cpu time    0.0175: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   83.6123: real time   21.2382

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1748587E-04  (-0.3046779E-04)
 number of electron    3071.9998643 magnetization 
 augmentation part      927.9194728 magnetization 

  free energy =  -0.196940118970E+04  energy without entropy=  -0.196960243711E+04


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




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


    CHARGE:  cpu time    1.6261: real time    0.4065
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.6406: real time    2.1619
    FORCOR:  cpu time    1.0500: real time    0.2613
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1212: real time    0.0303
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.40118970 eV

  energy  without entropy=    -1969.60243711  energy(sigma->0) =    -1969.46827217
 
 d Force = 0.9697432E-01[-0.236E-01, 0.218E+00]  d Energy = 0.9744947E-01-0.475E-03
 d Force = 0.8535672E+01[-0.260E+01, 0.197E+02]  d Ewald  = 0.8535275E+01 0.397E-03


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


    POTLOK:  cpu time    1.0631: real time    0.2744


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


scaling velocities: factor=    0.9982
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0200: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.401190  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.031989 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.7016: real time   10.9123
    FEWALD:  cpu time    0.1566: real time    0.0380
    ORTHCH:  cpu time   13.9438: real time    3.4870
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  653.9754: real time  166.5076


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0396: real time    0.2628
    SETDIJ:  cpu time    1.3083: real time    0.3271
     EDDAV:  cpu time  121.1202: real time   30.6380
       DOS:  cpu time    0.3437: real time    0.0860
    CHARGE:  cpu time    1.5845: real time    0.3976
    MIXING:  cpu time    0.0473: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  125.4441: real time   31.7235

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.8574806E-01  (-0.1983574E-01)
 number of electron    3071.9998524 magnetization 
 augmentation part      927.9096191 magnetization 

  free energy =  -0.196948695525E+04  energy without entropy=  -0.196968445560E+04


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4118: real time    0.1085
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  122.0612: real time   30.8520
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6185: real time    0.4074
    MIXING:  cpu time    0.1276: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  124.5764: real time   31.4861

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1850874E-01  (-0.1872421E-01)
 number of electron    3071.9998523 magnetization 
 augmentation part      927.9158241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4383
  1.5602  1.4606  1.4606  0.8751  0.8751  0.9235  0.9235  0.8348  0.6100  0.4716
  0.3706  0.3706  0.3439  0.3439  0.2997  0.2997  0.0918  0.1093  0.1093  0.2631
  0.2631  0.2682  0.2682  0.1546  0.1672  0.1672  0.2388  0.2388  0.1762  0.2356
  0.2299  0.1879  0.1904  0.2154  0.2038  0.2038  0.2092

  free energy =  -0.196950546399E+04  energy without entropy=  -0.196970263093E+04


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4131: real time    0.1053
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  123.3327: real time   31.1679
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6324: real time    0.4062
    MIXING:  cpu time    0.1320: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  125.8424: real time   31.7985

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8703809E-04  (-0.6422497E-03)
 number of electron    3071.9998524 magnetization 
 augmentation part      927.9177848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4403
  1.5578  1.4565  1.4565  0.8902  0.8902  0.9190  0.9190  0.8593  0.6056  0.5319
  0.5319  0.3756  0.3756  0.3370  0.3370  0.0936  0.1092  0.1092  0.2838  0.2838
  0.1445  0.2742  0.2636  0.2636  0.1655  0.1655  0.2480  0.1717  0.1856  0.1856
  0.2214  0.2214  0.2304  0.2304  0.2234  0.2126  0.1990  0.2032

  free energy =  -0.196950537695E+04  energy without entropy=  -0.196970281690E+04


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3993: real time    0.1043
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  120.4037: real time   30.4367
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  121.1460: real time   30.6269

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1436780E-04  (-0.9614054E-04)
 number of electron    3071.9998524 magnetization 
 augmentation part      927.9177848 magnetization 

  free energy =  -0.196950539132E+04  energy without entropy=  -0.196970285619E+04


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




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


    CHARGE:  cpu time    1.5994: real time    0.4025
    FORLOC:  cpu time    0.5611: real time    0.1374
    FORNL :  cpu time    8.6452: real time    2.1623
    FORCOR:  cpu time    1.0472: real time    0.2615
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1341: real time    0.0336
    OFIELD:  cpu time    0.0014: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.50539132 eV

  energy  without entropy=    -1969.70285619  energy(sigma->0) =    -1969.57121294
 
 d Force = 0.1033083E+00[-0.169E-01, 0.224E+00]  d Energy = 0.1042016E+00-0.893E-03
 d Force = 0.7227707E+01[-0.387E+01, 0.183E+02]  d Ewald  = 0.7227293E+01 0.414E-03


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


    POTLOK:  cpu time    1.0485: real time    0.2692


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


scaling velocities: factor=    0.9980
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.505391  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.136191 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4631: real time   10.9841
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.9941: real time    3.5007
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  564.1935: real time  143.8224


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3314: real time    0.3346
    SETDIJ:  cpu time    0.6574: real time    0.1645
     EDDAV:  cpu time  122.6085: real time   31.0333
       DOS:  cpu time    0.3954: real time    0.1112
    CHARGE:  cpu time    1.5523: real time    0.3903
    MIXING:  cpu time    0.0493: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time  126.5986: real time   32.0476

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.9415943E-01  (-0.1840686E-01)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.9176990 magnetization 

  free energy =  -0.196959953638E+04  energy without entropy=  -0.196979281704E+04


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4236: real time    0.1163
    SETDIJ:  cpu time    0.3344: real time    0.0844
     EDDAV:  cpu time  123.9147: real time   31.3147
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6340: real time    0.4086
    MIXING:  cpu time    0.1498: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  126.4712: real time   31.9651

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1754548E-01  (-0.1756228E-01)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.9115607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4182
  1.5603  1.2233  0.8752  0.8752  1.0093  1.0093  0.8511  0.8511  0.5531  0.5531
  0.3376  0.2336  0.2336  0.2998  0.2998  0.0974  0.1186  0.1186  0.1151  0.2683
  0.2683  0.2266  0.2266  0.1630  0.1695  0.1779  0.1779  0.2513  0.2008  0.2008
  0.2006  0.2078  0.2358  0.2195  0.2286

  free energy =  -0.196961708187E+04  energy without entropy=  -0.196981135051E+04


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3902: real time    0.1037
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  126.6908: real time   32.0074
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6233: real time    0.4059
    MIXING:  cpu time    0.1229: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  129.1705: real time   32.6337

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4411991E-03  (-0.8343063E-03)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.9135618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4214
  1.5597  1.1779  1.1779  0.9401  0.9401  0.9256  0.9256  0.7334  0.5694  0.5694
  0.4731  0.2306  0.2306  0.3077  0.3077  0.0938  0.1037  0.1143  0.1143  0.2698
  0.2698  0.2620  0.2620  0.1595  0.1595  0.2403  0.2307  0.2307  0.1836  0.1836
  0.2195  0.2105  0.1961  0.1961  0.2018  0.2018

  free energy =  -0.196961664067E+04  energy without entropy=  -0.196980998432E+04


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4002: real time    0.1044
    SETDIJ:  cpu time    0.3272: real time    0.0820
     EDDAV:  cpu time  124.8562: real time   31.5482
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6328: real time    0.4082
    MIXING:  cpu time    0.1280: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  127.3612: real time   32.1791

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1389306E-04  (-0.1437728E-03)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.9155749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4225
  1.5628  1.1837  1.1837  1.0014  1.0014  0.9076  0.9076  0.6549  0.6549  0.6504
  0.5054  0.3159  0.3159  0.2407  0.2407  0.0898  0.1059  0.1059  0.2704  0.2704
  0.1259  0.1465  0.2675  0.2533  0.2533  0.1603  0.2110  0.2110  0.1778  0.1778
  0.2386  0.1889  0.2021  0.2021  0.2040  0.2236  0.2190

  free energy =  -0.196961662677E+04  energy without entropy=  -0.196980992829E+04


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4004: real time    0.1042
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   82.8116: real time   21.0291
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.5574: real time   21.2200

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3614544E-04  (-0.3109816E-04)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.9155749 magnetization 

  free energy =  -0.196961659063E+04  energy without entropy=  -0.196981009692E+04


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




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


    CHARGE:  cpu time    1.6046: real time    0.4012
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.6640: real time    2.1668
    FORCOR:  cpu time    1.0464: real time    0.2615
    FORHAR:  cpu time    0.6080: real time    0.1519
    MIXING:  cpu time    0.1299: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.61659063 eV

  energy  without entropy=    -1969.81009692  energy(sigma->0) =    -1969.68109273
 
 d Force = 0.1107341E+00[-0.881E-02, 0.230E+00]  d Energy = 0.1111993E+00-0.465E-03
 d Force = 0.6028015E+01[-0.502E+01, 0.171E+02]  d Ewald  = 0.6027611E+01 0.403E-03


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


    POTLOK:  cpu time    1.0527: real time    0.2709


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


scaling velocities: factor=    0.9979
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0206: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.616591  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.247390 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2804: real time   10.9003
    FEWALD:  cpu time    0.1511: real time    0.0384
    ORTHCH:  cpu time   14.1361: real time    3.5359
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  660.2360: real time  168.1687


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3517: real time    0.3399
    SETDIJ:  cpu time    1.4658: real time    0.3673
     EDDAV:  cpu time  120.7689: real time   30.5624
       DOS:  cpu time    0.6857: real time    0.1715
    CHARGE:  cpu time    1.6701: real time    0.4176
    MIXING:  cpu time    0.0433: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  125.9913: real time   31.8713

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1000415E+00  (-0.1905794E-01)
 number of electron    3071.9998699 magnetization 
 augmentation part      927.9173642 magnetization 

  free energy =  -0.196971666827E+04  energy without entropy=  -0.196990570236E+04


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4038: real time    0.1057
    SETDIJ:  cpu time    0.3290: real time    0.0814
     EDDAV:  cpu time  123.9704: real time   31.3269
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6218: real time    0.4041
    MIXING:  cpu time    0.1365: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  126.4741: real time   31.9566

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1873641E-01  (-0.1909433E-01)
 number of electron    3071.9998698 magnetization 
 augmentation part      927.9098262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4285
  1.5667  1.1462  1.1462  1.1252  1.1252  0.8519  0.8519  0.7698  0.7698  0.6445
  0.5118  0.5118  0.3029  0.3029  0.0853  0.1031  0.1059  0.3178  0.1207  0.2678
  0.2678  0.2839  0.1511  0.1648  0.1705  0.1705  0.2143  0.2143  0.2588  0.2430
  0.2430  0.2431  0.1849  0.2050  0.2050  0.2044  0.2280  0.2178  0.2160

  free energy =  -0.196973540468E+04  energy without entropy=  -0.196992465174E+04


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3928: real time    0.1032
    SETDIJ:  cpu time    0.3715: real time    0.0968
     EDDAV:  cpu time  124.9156: real time   31.5650
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6402: real time    0.4101
    MIXING:  cpu time    0.1498: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  127.4868: real time   32.2168

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.9237078E-04  (-0.6121975E-03)
 number of electron    3071.9998698 magnetization 
 augmentation part      927.9092637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4136
  1.2363  1.2363  1.0676  1.0676  0.7865  0.7865  0.8151  0.8151  0.6975  0.4321
  0.4321  0.3107  0.3107  0.0981  0.0981  0.3239  0.1157  0.2819  0.2819  0.2829
  0.1327  0.1456  0.2034  0.2034  0.1613  0.1766  0.1766  0.2470  0.2373  0.2373
  0.2328  0.2049  0.2049  0.2144  0.2214

  free energy =  -0.196973531231E+04  energy without entropy=  -0.196992447200E+04


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4065: real time    0.1065
    SETDIJ:  cpu time    0.3352: real time    0.0847
     EDDAV:  cpu time  119.1215: real time   30.1176
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.8804: real time   30.3131

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.3735820E-04  (-0.8647131E-04)
 number of electron    3071.9998698 magnetization 
 augmentation part      927.9092637 magnetization 

  free energy =  -0.196973534967E+04  energy without entropy=  -0.196992454173E+04


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




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


    CHARGE:  cpu time    1.6022: real time    0.4006
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6442: real time    2.1612
    FORCOR:  cpu time    1.0476: real time    0.2626
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1205: real time    0.0301
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.73534967 eV

  energy  without entropy=    -1969.92454173  energy(sigma->0) =    -1969.79841369
 
 d Force = 0.1191619E+00[-0.143E-03, 0.238E+00]  d Energy = 0.1187590E+00 0.403E-03
 d Force = 0.4973896E+01[-0.602E+01, 0.160E+02]  d Ewald  = 0.4973557E+01 0.339E-03


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


    POTLOK:  cpu time    1.0504: real time    0.2699


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


scaling velocities: factor=    0.9977
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0203: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.735350  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.366149 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.7784: real time   10.9385
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   13.6699: real time    3.4193
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  567.2010: real time  144.4675


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4098: real time    0.3542
    SETDIJ:  cpu time    1.2038: real time    0.3011
     EDDAV:  cpu time  119.1864: real time   30.2297
       DOS:  cpu time    0.4788: real time    0.1191
    CHARGE:  cpu time    1.7811: real time    0.4453
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  124.1082: real time   31.4615

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.1102525E+00  (-0.1859754E-01)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8996534 magnetization 

  free energy =  -0.196984556478E+04  energy without entropy=  -0.197003040328E+04


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4049: real time    0.1067
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  123.8169: real time   31.2886
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6190: real time    0.4048
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  126.3133: real time   31.9184

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1862916E-01  (-0.1819726E-01)
 number of electron    3071.9998802 magnetization 
 augmentation part      927.8929811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4081
  1.2489  1.2489  1.0556  1.0556  0.8452  0.8452  0.8177  0.8177  0.7055  0.4118
  0.3778  0.3778  0.3178  0.3178  0.1015  0.1015  0.3081  0.3081  0.1140  0.2757
  0.2757  0.1321  0.1477  0.1611  0.2062  0.2062  0.1751  0.1751  0.1886  0.2386
  0.2386  0.2373  0.2053  0.2053  0.2114  0.2247  0.2199

  free energy =  -0.196986419393E+04  energy without entropy=  -0.197004930261E+04


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4031: real time    0.1061
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  125.1739: real time   31.6295
       DOS:  cpu time    0.0161: real time    0.0041
    CHARGE:  cpu time    1.6322: real time    0.4082
    MIXING:  cpu time    0.1329: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.6854: real time   32.2630

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1361697E-02  (-0.1264293E-02)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8963216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4156
  1.2951  1.2951  1.0575  1.0575  0.9073  0.9073  0.8000  0.8000  0.7013  0.4991
  0.4991  0.4301  0.3173  0.3173  0.0972  0.0972  0.3352  0.1130  0.2810  0.2810
  0.2884  0.1289  0.1461  0.2662  0.2035  0.2035  0.1588  0.1656  0.1819  0.1819
  0.2416  0.2416  0.2373  0.2080  0.2080  0.2025  0.2215  0.2198

  free energy =  -0.196986283224E+04  energy without entropy=  -0.197004749179E+04


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3917: real time    0.1052
    SETDIJ:  cpu time    0.3453: real time    0.0848
     EDDAV:  cpu time  131.3844: real time   33.1865
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6186: real time    0.4047
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  133.8945: real time   33.8198

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.5918287E-04  (-0.1783359E-03)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8964688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4185
  1.3497  1.3497  1.0661  1.0661  0.9474  0.9474  0.7581  0.7581  0.6948  0.5703
  0.5703  0.4668  0.3169  0.3169  0.3256  0.0972  0.0972  0.2956  0.2956  0.1133
  0.1303  0.2761  0.1450  0.2064  0.2064  0.2479  0.2479  0.1585  0.2514  0.1656
  0.1812  0.1812  0.2383  0.2354  0.1961  0.2032  0.2132  0.2132  0.2209

  free energy =  -0.196986289142E+04  energy without entropy=  -0.197004762664E+04


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4113: real time    0.1078
    SETDIJ:  cpu time    0.3401: real time    0.0862
     EDDAV:  cpu time   95.8052: real time   24.2767
       DOS:  cpu time    0.0164: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   96.5734: real time   24.4750

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.4516030E-04  (-0.4699986E-04)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8964688 magnetization 

  free energy =  -0.196986284626E+04  energy without entropy=  -0.197004753285E+04


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




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


    CHARGE:  cpu time    1.6156: real time    0.4040
    FORLOC:  cpu time    0.5498: real time    0.1374
    FORNL :  cpu time    8.6404: real time    2.1623
    FORCOR:  cpu time    1.0517: real time    0.2616
    FORHAR:  cpu time    0.6058: real time    0.1515
    MIXING:  cpu time    0.1470: real time    0.0368
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.86284626 eV

  energy  without entropy=    -1970.04753285  energy(sigma->0) =    -1969.92440846
 
 d Force = 0.1281214E+00[ 0.916E-02, 0.247E+00]  d Energy = 0.1274966E+00 0.625E-03
 d Force = 0.4089546E+01[-0.685E+01, 0.150E+02]  d Ewald  = 0.4089327E+01 0.220E-03


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


    POTLOK:  cpu time    1.0541: real time    0.2713


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


scaling velocities: factor=    0.9976
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0341: real time    0.0115

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.862846  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.493646 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.5168: real time   10.9076
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   13.9687: real time    3.4918
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  675.7170: real time  172.0243


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8079: real time    0.2038
    SETDIJ:  cpu time    1.5011: real time    0.3758
     EDDAV:  cpu time  123.3605: real time   31.2015
       DOS:  cpu time    0.4931: real time    0.1220
    CHARGE:  cpu time    1.5822: real time    0.3956
    MIXING:  cpu time    0.0457: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  127.7927: real time   32.3107

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1169639E+00  (-0.1981144E-01)
 number of electron    3071.9998930 magnetization 
 augmentation part      927.8814216 magnetization 

  free energy =  -0.196997985529E+04  energy without entropy=  -0.197016063276E+04


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3913: real time    0.1046
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  123.9503: real time   31.3292
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6310: real time    0.4078
    MIXING:  cpu time    0.1244: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  126.4410: real time   31.9590

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2021819E-01  (-0.2008207E-01)
 number of electron    3071.9998930 magnetization 
 augmentation part      927.8849343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4154
  1.5665  1.1414  1.1414  0.9910  0.9910  0.7718  0.7718  0.6381  0.6381  0.4640
  0.3793  0.3793  0.3376  0.3376  0.1005  0.1005  0.2764  0.2764  0.1152  0.2656
  0.2266  0.2266  0.2459  0.2459  0.1576  0.1576  0.1623  0.1652  0.2288  0.2288
  0.2212  0.2131  0.2131  0.1960  0.1960  0.1846

  free energy =  -0.197000007348E+04  energy without entropy=  -0.197018040855E+04


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8161: real time    0.2430
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  127.9051: real time   32.3193
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6229: real time    0.4059
    MIXING:  cpu time    0.1287: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  130.8160: real time   33.0863

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.8632713E-03  (-0.1253888E-02)
 number of electron    3071.9998930 magnetization 
 augmentation part      927.8866119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4126
  1.5680  1.1633  1.1633  0.9974  0.9974  0.7683  0.7683  0.6418  0.6418  0.4806
  0.3799  0.3799  0.3417  0.3417  0.1050  0.1050  0.1024  0.1236  0.2853  0.2853
  0.2691  0.2691  0.2327  0.2327  0.1548  0.1609  0.1757  0.1757  0.2463  0.1878
  0.1919  0.2023  0.2362  0.2156  0.2259  0.2259  0.2238

  free energy =  -0.196999921021E+04  energy without entropy=  -0.197017920756E+04


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4072: real time    0.1062
    SETDIJ:  cpu time    0.3264: real time    0.0818
     EDDAV:  cpu time  126.0139: real time   31.8367
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6363: real time    0.4091
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  128.5340: real time   32.4715

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.7343397E-04  (-0.2218414E-03)
 number of electron    3071.9998930 magnetization 
 augmentation part      927.8849993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4138
  1.5798  1.1940  1.1940  0.9978  0.9978  0.7662  0.7662  0.6390  0.6390  0.5887
  0.3761  0.3761  0.4295  0.3303  0.3303  0.0878  0.1049  0.1049  0.1204  0.2608
  0.2608  0.2773  0.2343  0.2343  0.1498  0.1577  0.1679  0.1858  0.1858  0.2017
  0.2017  0.2031  0.2458  0.2368  0.2164  0.2267  0.2267  0.2276

  free energy =  -0.196999913677E+04  energy without entropy=  -0.197017976196E+04


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4006: real time    0.1054
    SETDIJ:  cpu time    0.3329: real time    0.0834
     EDDAV:  cpu time   89.0583: real time   22.5944
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   89.8083: real time   22.7874

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.4835712E-04  (-0.4206345E-04)
 number of electron    3071.9998930 magnetization 
 augmentation part      927.8849993 magnetization 

  free energy =  -0.196999908842E+04  energy without entropy=  -0.197017941335E+04


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




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


    CHARGE:  cpu time    1.5984: real time    0.3996
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6387: real time    2.1604
    FORCOR:  cpu time    1.0536: real time    0.2636
    FORHAR:  cpu time    0.6059: real time    0.1515
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.99908842 eV

  energy  without entropy=    -1970.17941335  energy(sigma->0) =    -1970.05919673
 
 d Force = 0.1369383E+00[ 0.178E-01, 0.256E+00]  d Energy = 0.1362422E+00 0.696E-03
 d Force = 0.3391170E+01[-0.748E+01, 0.143E+02]  d Ewald  = 0.3391114E+01 0.561E-04


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


    POTLOK:  cpu time    1.0486: real time    0.2697


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


scaling velocities: factor=    0.9974
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0211: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.999088  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.629888 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.2579: real time   10.8847
    FEWALD:  cpu time    0.1488: real time    0.0377
    ORTHCH:  cpu time   14.0595: real time    3.5159
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  670.2983: real time  170.6803


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2194: real time    0.3068
    SETDIJ:  cpu time    1.1603: real time    0.2907
     EDDAV:  cpu time  122.1217: real time   30.9128
       DOS:  cpu time    0.3998: real time    0.1164
    CHARGE:  cpu time    1.5539: real time    0.3926
    MIXING:  cpu time    0.0476: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  126.5032: real time   32.0317

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1251479E+00  (-0.1986938E-01)
 number of electron    3071.9999180 magnetization 
 augmentation part      927.8763719 magnetization 

  free energy =  -0.197012428472E+04  energy without entropy=  -0.197030062012E+04


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4107: real time    0.1065
    SETDIJ:  cpu time    0.3327: real time    0.0839
     EDDAV:  cpu time  125.3455: real time   31.6712
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6156: real time    0.4039
    MIXING:  cpu time    0.1508: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  127.8732: real time   32.3074

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1947337E-01  (-0.1987596E-01)
 number of electron    3071.9999180 magnetization 
 augmentation part      927.8704139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3904
  1.1815  1.1090  1.1090  0.8628  0.8628  0.6216  0.6216  0.4856  0.4856  0.4600
  0.4600  0.4750  0.0961  0.3162  0.2672  0.2672  0.1203  0.1203  0.1304  0.3047
  0.2759  0.2759  0.2441  0.2441  0.1559  0.1787  0.1852  0.1852  0.2397  0.2397
  0.2039  0.2039  0.2306  0.2182  0.2251

  free energy =  -0.197014375809E+04  energy without entropy=  -0.197032042459E+04


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3992: real time    0.1039
    SETDIJ:  cpu time    0.3300: real time    0.0831
     EDDAV:  cpu time  120.3602: real time   30.4249
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6357: real time    0.4079
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  122.8648: real time   31.0550

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.8565199E-05  (-0.6282232E-03)
 number of electron    3071.9999180 magnetization 
 augmentation part      927.8701015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3953
  1.1846  1.1379  1.1379  0.8742  0.8742  0.6670  0.6670  0.5295  0.5295  0.4719
  0.4719  0.4599  0.3937  0.2975  0.2975  0.0944  0.1192  0.1192  0.1302  0.2985
  0.2220  0.2220  0.2828  0.2706  0.1555  0.1787  0.1840  0.1840  0.2385  0.2385
  0.2060  0.2060  0.2086  0.2275  0.2275  0.2217

  free energy =  -0.197014376665E+04  energy without entropy=  -0.197032037831E+04


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3902: real time    0.1031
    SETDIJ:  cpu time    0.3359: real time    0.0849
     EDDAV:  cpu time  117.7260: real time   29.7613
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  118.4688: real time   29.9535

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.4445377E-05  (-0.9523438E-04)
 number of electron    3071.9999180 magnetization 
 augmentation part      927.8701015 magnetization 

  free energy =  -0.197014376221E+04  energy without entropy=  -0.197032033564E+04


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




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


    CHARGE:  cpu time    1.6045: real time    0.4012
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6625: real time    2.1664
    FORCOR:  cpu time    1.0517: real time    0.2645
    FORHAR:  cpu time    0.6118: real time    0.1518
    MIXING:  cpu time    0.1250: real time    0.0312
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.14376221 eV

  energy  without entropy=    -1970.32033564  energy(sigma->0) =    -1970.20262002
 
 d Force = 0.1442744E+00[ 0.242E-01, 0.264E+00]  d Energy = 0.1446738E+00-0.399E-03
 d Force = 0.2877547E+01[-0.794E+01, 0.137E+02]  d Ewald  = 0.2877717E+01-0.171E-03


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


    POTLOK:  cpu time    1.0386: real time    0.2664


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


scaling velocities: factor=    0.9973
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0363: real time    0.0125

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.143762  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.774562 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3838: real time   10.8924
    FEWALD:  cpu time    0.1483: real time    0.0375
    ORTHCH:  cpu time   14.0482: real time    3.5131
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  562.8247: real time  143.4479


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1404: real time    0.2869
    SETDIJ:  cpu time    1.2083: real time    0.3030
     EDDAV:  cpu time  129.2288: real time   32.6453
       DOS:  cpu time    0.6689: real time    0.1674
    CHARGE:  cpu time    1.5674: real time    0.3944
    MIXING:  cpu time    0.0474: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  133.8616: real time   33.8093

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1322967E+00  (-0.2086792E-01)
 number of electron    3071.9999390 magnetization 
 augmentation part      927.8541038 magnetization 

  free energy =  -0.197027606332E+04  energy without entropy=  -0.197044974725E+04


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4098: real time    0.1053
    SETDIJ:  cpu time    0.3334: real time    0.0840
     EDDAV:  cpu time  125.4448: real time   31.7017
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6167: real time    0.4043
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.9570: real time   32.3329

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2003694E-01  (-0.1996139E-01)
 number of electron    3071.9999391 magnetization 
 augmentation part      927.8520173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3916
  1.1811  1.1643  1.1643  0.8884  0.8884  0.6899  0.6899  0.5735  0.5735  0.4409
  0.4409  0.4679  0.4155  0.3184  0.3184  0.0971  0.1081  0.1081  0.3012  0.3012
  0.1326  0.2183  0.2183  0.1529  0.2625  0.1708  0.1798  0.1885  0.1970  0.2489
  0.2109  0.2109  0.2259  0.2259  0.2393  0.2347  0.2246  0.2093

  free energy =  -0.197029610025E+04  energy without entropy=  -0.197046959697E+04


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1050
    SETDIJ:  cpu time    0.3669: real time    0.0953
     EDDAV:  cpu time  123.2121: real time   31.1414
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6334: real time    0.4084
    MIXING:  cpu time    0.1379: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  125.7694: real time   31.7891

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6852103E-03  (-0.9533011E-03)
 number of electron    3071.9999390 magnetization 
 augmentation part      927.8528209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3984
  1.2038  1.1862  1.1862  0.8816  0.8816  0.7151  0.7151  0.5373  0.5373  0.5620
  0.5620  0.5110  0.4315  0.3642  0.3642  0.0968  0.1027  0.1027  0.2902  0.2902
  0.1335  0.2240  0.2240  0.1536  0.2716  0.2716  0.1759  0.1759  0.1846  0.1909
  0.2077  0.2077  0.2401  0.2401  0.2375  0.2108  0.2213  0.2213  0.2250

  free energy =  -0.197029541504E+04  energy without entropy=  -0.197046909921E+04


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3906: real time    0.1032
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  127.1911: real time   32.1336
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6279: real time    0.4071
    MIXING:  cpu time    0.1488: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  129.7017: real time   32.7671

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2841861E-04  (-0.1382479E-03)
 number of electron    3071.9999390 magnetization 
 augmentation part      927.8540788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3943
  1.1120  1.1120  1.0318  0.8237  0.8237  0.7365  0.7365  0.6118  0.5197  0.5197
  0.4934  0.3400  0.3400  0.3653  0.0970  0.1152  0.1264  0.1353  0.2378  0.2378
  0.2525  0.2525  0.2705  0.1726  0.1726  0.1837  0.1958  0.1958  0.2120  0.2120
  0.2409  0.2409  0.2279  0.2279  0.2255

  free energy =  -0.197029544346E+04  energy without entropy=  -0.197046922877E+04


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4092: real time    0.1073
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time   93.0783: real time   23.5982
       DOS:  cpu time    0.0158: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   93.8287: real time   23.7909

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.6885739E-04  (-0.4931419E-04)
 number of electron    3071.9999390 magnetization 
 augmentation part      927.8540788 magnetization 

  free energy =  -0.197029537460E+04  energy without entropy=  -0.197046886616E+04


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




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


    CHARGE:  cpu time    1.6288: real time    0.4072
    FORLOC:  cpu time    0.5503: real time    0.1376
    FORNL :  cpu time    8.6581: real time    2.1653
    FORCOR:  cpu time    1.0495: real time    0.2622
    FORHAR:  cpu time    0.5959: real time    0.1517
    MIXING:  cpu time    0.1136: real time    0.0296
    OFIELD:  cpu time    0.0003: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.29537460 eV

  energy  without entropy=    -1970.46886616  energy(sigma->0) =    -1970.35320512
 
 d Force = 0.1508965E+00[ 0.318E-01, 0.270E+00]  d Energy = 0.1516124E+00-0.716E-03
 d Force = 0.2529670E+01[-0.823E+01, 0.133E+02]  d Ewald  = 0.2530124E+01-0.455E-03


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


    POTLOK:  cpu time    1.0799: real time    0.2778


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


scaling velocities: factor=    0.9971
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0359: real time    0.0122

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.295375  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.926174 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.5337: real time   10.9250
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.6430: real time    3.4115
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  677.9504: real time  172.5114


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1696: real time    0.2950
    SETDIJ:  cpu time    1.2666: real time    0.3171
     EDDAV:  cpu time  124.1404: real time   31.4388
       DOS:  cpu time    0.6889: real time    0.1723
    CHARGE:  cpu time    1.5560: real time    0.3891
    MIXING:  cpu time    0.0449: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  128.8696: real time   32.6243

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1375282E+00  (-0.2045993E-01)
 number of electron    3071.9999295 magnetization 
 augmentation part      927.8457195 magnetization 

  free energy =  -0.197043297166E+04  energy without entropy=  -0.197060586126E+04


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4108: real time    0.1076
    SETDIJ:  cpu time    0.3363: real time    0.0849
     EDDAV:  cpu time  126.9007: real time   32.0641
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6333: real time    0.4084
    MIXING:  cpu time    0.1393: real time    0.0357
    --------------------------------------------
      LOOP:  cpu time  129.4371: real time   32.7050

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2289727E-01  (-0.2109568E-01)
 number of electron    3071.9999293 magnetization 
 augmentation part      927.8485160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3989
  1.1624  1.1624  1.0115  0.8775  0.8775  0.8038  0.8038  0.7179  0.5239  0.5239
  0.4797  0.3713  0.3713  0.3662  0.0998  0.0998  0.2931  0.2931  0.1272  0.1305
  0.2809  0.2376  0.2376  0.1643  0.1692  0.1796  0.1896  0.1896  0.1978  0.2389
  0.2389  0.2133  0.2133  0.2277  0.2277  0.2226  0.2355

  free energy =  -0.197045586893E+04  energy without entropy=  -0.197062473055E+04


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4011: real time    0.1046
    SETDIJ:  cpu time    0.3298: real time    0.0829
     EDDAV:  cpu time  126.6708: real time   32.0066
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6142: real time    0.4036
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  129.1650: real time   32.6350

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3819205E-02  (-0.2558974E-02)
 number of electron    3071.9999294 magnetization 
 augmentation part      927.8501752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4022
  1.1477  1.1477  1.0412  0.8791  0.8791  0.8004  0.8004  0.7135  0.5827  0.5827
  0.5549  0.3819  0.3819  0.3750  0.0932  0.1046  0.3255  0.1167  0.2804  0.2804
  0.1331  0.2920  0.1603  0.1603  0.1711  0.2702  0.2218  0.2218  0.2580  0.1869
  0.2361  0.2361  0.1951  0.1992  0.2136  0.2136  0.2224  0.2247

  free energy =  -0.197045204973E+04  energy without entropy=  -0.197062432261E+04


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3959: real time    0.1034
    SETDIJ:  cpu time    0.3362: real time    0.0850
     EDDAV:  cpu time  135.8393: real time   34.2980
       DOS:  cpu time    0.5448: real time   34.4020
    CHARGE:  cpu time    1.5529: real time    0.3929
    MIXING:  cpu time    0.1402: real time    0.0352
    --------------------------------------------
      LOOP:  cpu time  138.8092: real time   69.3165

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.1153101E-03  (-0.3115847E-03)
 number of electron    3071.9999295 magnetization 
 augmentation part      927.8493697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4080
  1.0914  1.0914  1.1027  0.8732  0.8732  0.7923  0.7923  0.7165  0.7165  0.7331
  0.7331  0.3881  0.3881  0.3864  0.3307  0.0937  0.1014  0.2870  0.2870  0.1207
  0.2932  0.1319  0.1602  0.1624  0.1624  0.2646  0.2241  0.2241  0.1876  0.1876
  0.2443  0.2443  0.2014  0.2066  0.2286  0.2268  0.2268  0.2185  0.2185

  free energy =  -0.197045216504E+04  energy without entropy=  -0.197062411173E+04


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




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.8144: real time    0.2542
    SETDIJ:  cpu time    0.3625: real time    0.0937
     EDDAV:  cpu time  111.5989: real time   28.2314
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  112.7930: real time   28.5836

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.8695846E-04  (-0.8153115E-04)
 number of electron    3071.9999295 magnetization 
 augmentation part      927.8493697 magnetization 

  free energy =  -0.197045207808E+04  energy without entropy=  -0.197062405268E+04


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




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


    CHARGE:  cpu time    1.5972: real time    0.3993
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.5985: real time    2.1505
    FORCOR:  cpu time    1.0501: real time    0.2622
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1472: real time    0.0368
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.45207808 eV

  energy  without entropy=    -1970.62405268  energy(sigma->0) =    -1970.50940295
 
 d Force = 0.1559718E+00[ 0.354E-01, 0.277E+00]  d Energy = 0.1567035E+00-0.732E-03
 d Force = 0.2332163E+01[-0.838E+01, 0.130E+02]  d Ewald  = 0.2332915E+01-0.753E-03


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


    POTLOK:  cpu time    1.0351: real time    0.2654


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


scaling velocities: factor=    0.9971
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0210: real time    0.0102

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.452078  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.082878 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.1949: real time   10.8635
    FEWALD:  cpu time    0.1557: real time    0.0397
    ORTHCH:  cpu time   13.9221: real time    3.4812
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  705.4484: real time  213.7976


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6937: real time    0.1752
    SETDIJ:  cpu time    1.1003: real time    0.2752
     EDDAV:  cpu time  129.3523: real time   32.7156
       DOS:  cpu time    0.0184: real time    0.0047
    CHARGE:  cpu time    1.8879: real time    0.4723
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  133.0997: real time   33.6547

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1394183E+00  (-0.2033877E-01)
 number of electron    3071.9998755 magnetization 
 augmentation part      927.8550628 magnetization 

  free energy =  -0.197059158329E+04  energy without entropy=  -0.197076175900E+04


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1050
    SETDIJ:  cpu time    0.3278: real time    0.0820
     EDDAV:  cpu time  126.8496: real time   32.0518
       DOS:  cpu time    0.0162: real time    0.0043
    CHARGE:  cpu time    1.6210: real time    0.4047
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  129.3408: real time   32.6790

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2199790E-01  (-0.2099356E-01)
 number of electron    3071.9998755 magnetization 
 augmentation part      927.8488125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4074
  1.2828  1.0508  1.0508  0.8855  0.8855  0.7840  0.7840  0.7169  0.7169  0.4934
  0.4934  0.3643  0.3643  0.3312  0.0924  0.1160  0.1160  0.2760  0.2760  0.1436
  0.2720  0.1596  0.1722  0.1722  0.2308  0.2308  0.2474  0.2474  0.1893  0.1992
  0.2074  0.2074  0.2340  0.2285  0.2218  0.2237

  free energy =  -0.197061358119E+04  energy without entropy=  -0.197078613630E+04


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3995: real time    0.1043
    SETDIJ:  cpu time    0.3310: real time    0.0833
     EDDAV:  cpu time  125.2103: real time   31.6404
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6393: real time    0.4101
    MIXING:  cpu time    0.1280: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  127.7249: real time   32.2744

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2953315E-02  (-0.2477270E-02)
 number of electron    3071.9998756 magnetization 
 augmentation part      927.8377750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4092
  1.3056  1.0349  1.0349  0.8843  0.8843  0.8090  0.8090  0.7191  0.7191  0.5038
  0.5038  0.4473  0.3580  0.3580  0.3340  0.0892  0.1156  0.1156  0.2759  0.2759
  0.1434  0.2585  0.2585  0.2590  0.1581  0.1709  0.1709  0.2297  0.2297  0.1888
  0.1982  0.1982  0.2300  0.2137  0.2137  0.2219  0.2186

  free energy =  -0.197061062788E+04  energy without entropy=  -0.197078209434E+04


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8155: real time    0.2082
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  127.1833: real time   32.1334
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6232: real time    0.4059
    MIXING:  cpu time    0.1324: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  130.0992: real time   32.8670

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1188769E-03  (-0.3350086E-03)
 number of electron    3071.9998755 magnetization 
 augmentation part      927.8381741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4087
  1.3945  1.0085  1.0085  0.8974  0.8974  0.8050  0.8050  0.6890  0.6890  0.6175
  0.5144  0.5144  0.3606  0.3606  0.0849  0.3345  0.1180  0.1180  0.2771  0.2771
  0.1352  0.1566  0.2584  0.2584  0.2581  0.1719  0.1719  0.2305  0.2305  0.1869
  0.2018  0.2018  0.1970  0.2307  0.2131  0.2131  0.2217  0.2205

  free energy =  -0.197061074675E+04  energy without entropy=  -0.197078202555E+04


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




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3876: real time    0.1030
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  112.9886: real time   28.5802
       DOS:  cpu time    0.0161: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  113.7300: real time   28.7695

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.6901479E-04  (-0.7672594E-04)
 number of electron    3071.9998755 magnetization 
 augmentation part      927.8381741 magnetization 

  free energy =  -0.197061067774E+04  energy without entropy=  -0.197078199420E+04


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




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


    CHARGE:  cpu time    1.6218: real time    0.4044
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6563: real time    2.1651
    FORCOR:  cpu time    1.0460: real time    0.2614
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1346: real time    0.0337
    OFIELD:  cpu time    0.0018: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.61067774 eV

  energy  without entropy=    -1970.78199420  energy(sigma->0) =    -1970.66778323
 
 d Force = 0.1579383E+00[ 0.372E-01, 0.279E+00]  d Energy = 0.1585997E+00-0.661E-03
 d Force = 0.2242855E+01[-0.843E+01, 0.129E+02]  d Ewald  = 0.2243957E+01-0.110E-02


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


    POTLOK:  cpu time    1.0445: real time    0.2681


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


scaling velocities: factor=    0.9970
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0195: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.610678  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.241477 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3008: real time   10.9865
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   13.9691: real time    3.4930
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  701.2324: real time  178.4853


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8117: real time    0.2048
    SETDIJ:  cpu time    1.3194: real time    0.3308
     EDDAV:  cpu time  131.7830: real time   33.2864
       DOS:  cpu time    0.4793: real time    0.1199
    CHARGE:  cpu time    1.9354: real time    0.4840
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  136.3791: real time   34.4387

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1373861E+00  (-0.2224398E-01)
 number of electron    3071.9997980 magnetization 
 augmentation part      927.8205750 magnetization 

  free energy =  -0.197074813286E+04  energy without entropy=  -0.197092080560E+04


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4904: real time    0.1348
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  127.3939: real time   32.1824
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6331: real time    0.4083
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  130.0122: real time   32.8494

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2077470E-01  (-0.2179459E-01)
 number of electron    3071.9997980 magnetization 
 augmentation part      927.8196632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4147
  1.4681  0.9833  0.9833  0.9251  0.8825  0.8825  0.6621  0.6496  0.4930  0.4930
  0.5228  0.5228  0.3761  0.0882  0.3193  0.3193  0.1156  0.1305  0.2864  0.2864
  0.1547  0.1638  0.1756  0.2438  0.2438  0.1903  0.1951  0.1988  0.2189  0.2189
  0.2132  0.2340  0.2310  0.2223  0.2223

  free energy =  -0.197076890756E+04  energy without entropy=  -0.197094087302E+04


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1074
    SETDIJ:  cpu time    0.3362: real time    0.0850
     EDDAV:  cpu time  121.5104: real time   30.7081
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6287: real time    0.4072
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  124.0252: real time   31.3429

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2449935E-03  (-0.1141773E-02)
 number of electron    3071.9997980 magnetization 
 augmentation part      927.8248578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4208
  1.5114  1.0304  1.0304  0.9453  0.9085  0.9085  0.6756  0.6552  0.5186  0.5186
  0.5416  0.5004  0.5004  0.0876  0.3272  0.3272  0.1162  0.1293  0.1429  0.2692
  0.2692  0.2693  0.2693  0.1623  0.1754  0.2437  0.1871  0.1952  0.2008  0.2083
  0.2083  0.2133  0.2230  0.2230  0.2305  0.2240

  free energy =  -0.197076866257E+04  energy without entropy=  -0.197094050210E+04


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4009: real time    0.1046
    SETDIJ:  cpu time    0.3277: real time    0.0820
     EDDAV:  cpu time  124.3669: real time   31.4312
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6389: real time    0.4098
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  126.8795: real time   32.0640

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.5028979E-04  (-0.2371549E-03)
 number of electron    3071.9997980 magnetization 
 augmentation part      927.8252620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4211
  1.5993  1.0671  1.0671  0.9079  0.9079  0.9222  0.5828  0.5828  0.6583  0.6583
  0.5474  0.4906  0.4906  0.3261  0.3261  0.0865  0.1194  0.1194  0.2761  0.2761
  0.1376  0.2794  0.1610  0.1701  0.2520  0.2520  0.2010  0.2010  0.1862  0.1945
  0.2033  0.2101  0.2252  0.2252  0.2181  0.2234  0.2300

  free energy =  -0.197076871286E+04  energy without entropy=  -0.197094104921E+04


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




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3997: real time    0.1043
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  102.7139: real time   26.0125
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6123: real time    0.4032
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  105.2031: real time   26.6394

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.1037838E-03  (-0.9719033E-04)
 number of electron    3071.9997980 magnetization 
 augmentation part      927.8254469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4280
  1.6374  1.0772  1.0772  0.9535  0.8812  0.8812  0.7367  0.7367  0.7206  0.6378
  0.5423  0.4477  0.4477  0.4495  0.3182  0.3182  0.0845  0.1167  0.1212  0.1212
  0.2811  0.2717  0.2576  0.2576  0.1658  0.1658  0.2483  0.1807  0.1855  0.1970
  0.2132  0.2132  0.2022  0.2122  0.2240  0.2240  0.2279  0.2279

  free energy =  -0.197076860907E+04  energy without entropy=  -0.197094057874E+04


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




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3968: real time    0.1043
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time   93.8340: real time   23.7887
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   94.5751: real time   23.9793

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1283846E-04  (-0.5302400E-04)
 number of electron    3071.9997980 magnetization 
 augmentation part      927.8254469 magnetization 

  free energy =  -0.197076859623E+04  energy without entropy=  -0.197094073246E+04


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




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


    CHARGE:  cpu time    1.6313: real time    0.4079
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6167: real time    2.1551
    FORCOR:  cpu time    1.0498: real time    0.2624
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1350: real time    0.0338
    OFIELD:  cpu time    0.0016: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.76859623 eV

  energy  without entropy=    -1970.94073246  energy(sigma->0) =    -1970.82597498
 
 d Force = 0.1566647E+00[ 0.347E-01, 0.279E+00]  d Energy = 0.1579185E+00-0.125E-02
 d Force = 0.2221494E+01[-0.842E+01, 0.129E+02]  d Ewald  = 0.2222934E+01-0.144E-02


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


    POTLOK:  cpu time    1.0376: real time    0.2659


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


scaling velocities: factor=    0.9970
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0161: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.768596  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.399396 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.4774: real time   10.9313
    FEWALD:  cpu time    0.1499: real time    0.0381
    ORTHCH:  cpu time   14.0057: real time    3.4995
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  784.1741: real time  199.4193


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2663: real time    0.3196
    SETDIJ:  cpu time    1.0708: real time    0.2906
     EDDAV:  cpu time  127.2753: real time   32.1612
       DOS:  cpu time    0.7195: real time    0.1846
    CHARGE:  cpu time    1.5483: real time    0.3895
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  131.9313: real time   33.3585

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1305339E+00  (-0.2627738E-01)
 number of electron    3071.9997282 magnetization 
 augmentation part      927.8188823 magnetization 

  free energy =  -0.197089914294E+04  energy without entropy=  -0.197107209971E+04


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6258: real time    0.1778
    SETDIJ:  cpu time    0.3296: real time    0.0828
     EDDAV:  cpu time  126.7294: real time   32.0180
       DOS:  cpu time    0.2747: real time    0.0902
    CHARGE:  cpu time    1.5970: real time    0.3993
    MIXING:  cpu time    0.1505: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.7072: real time   32.8058

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2533534E-01  (-0.2532467E-01)
 number of electron    3071.9997282 magnetization 
 augmentation part      927.8163000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4380
  1.5009  1.2628  1.0684  1.0684  0.9727  0.9727  0.8219  0.6690  0.5913  0.5913
  0.5494  0.4187  0.4187  0.0856  0.1075  0.1133  0.2795  0.2795  0.1479  0.2654
  0.1594  0.1675  0.2489  0.2489  0.1794  0.1880  0.2181  0.2181  0.2000  0.2063
  0.2063  0.2314  0.2285  0.2214  0.2241

  free energy =  -0.197092447828E+04  energy without entropy=  -0.197109778759E+04


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4004: real time    0.1042
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  123.0599: real time   31.1024
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6187: real time    0.4047
    MIXING:  cpu time    0.1236: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  125.5454: real time   31.7282

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1275797E-02  (-0.1693187E-02)
 number of electron    3071.9997281 magnetization 
 augmentation part      927.8094008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4356
  1.4507  1.3292  1.0539  1.0539  0.9637  0.9637  0.8356  0.6663  0.5946  0.5946
  0.5755  0.4188  0.4188  0.3836  0.0852  0.1075  0.1133  0.1347  0.2784  0.2784
  0.1580  0.1668  0.2494  0.2494  0.2536  0.1790  0.1842  0.2247  0.2247  0.2304
  0.2216  0.2241  0.2057  0.2057  0.2006  0.2029

  free energy =  -0.197092320248E+04  energy without entropy=  -0.197109623073E+04


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4219: real time    0.1114
    SETDIJ:  cpu time    0.5310: real time    0.1502
     EDDAV:  cpu time  136.9695: real time   34.5871
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1271: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  139.7026: real time   35.2939

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.9786454E-05  (-0.2922966E-03)
 number of electron    3071.9997282 magnetization 
 augmentation part      927.8081125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4338
  1.4515  1.3159  1.0595  1.0595  0.9639  0.9639  0.8580  0.6631  0.6631  0.5910
  0.5910  0.4236  0.4236  0.4850  0.0856  0.1063  0.1108  0.1108  0.2786  0.2786
  0.1589  0.1648  0.2496  0.2496  0.2507  0.1781  0.1845  0.1845  0.2245  0.2245
  0.2323  0.2064  0.2064  0.2009  0.2057  0.2241  0.2219

  free energy =  -0.197092321227E+04  energy without entropy=  -0.197109643820E+04


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




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3965: real time    0.1032
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time   88.8574: real time   22.5405
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   89.5965: real time   22.7296

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5651574E-04  (-0.5807154E-04)
 number of electron    3071.9997282 magnetization 
 augmentation part      927.8081125 magnetization 

  free energy =  -0.197092315575E+04  energy without entropy=  -0.197109642943E+04


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




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


    CHARGE:  cpu time    1.5984: real time    0.3996
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6216: real time    2.1565
    FORCOR:  cpu time    1.0460: real time    0.2612
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1290: real time    0.0323
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.92315575 eV

  energy  without entropy=    -1971.09642943  energy(sigma->0) =    -1970.98091364
 
 d Force = 0.1533920E+00[ 0.324E-01, 0.274E+00]  d Energy = 0.1545595E+00-0.117E-02
 d Force = 0.2240040E+01[-0.838E+01, 0.129E+02]  d Ewald  = 0.2241885E+01-0.184E-02


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


    POTLOK:  cpu time    1.0768: real time    0.2791


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


scaling velocities: factor=    0.9971
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0178: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.923156  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.553956 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.7101: real time   10.8848
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   14.1217: real time    3.5347
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  684.0256: real time  174.0370


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0729: real time    0.2701
    SETDIJ:  cpu time    1.3513: real time    0.3384
     EDDAV:  cpu time  135.5197: real time   34.2539
       DOS:  cpu time    0.5055: real time    0.1265
    CHARGE:  cpu time    1.5876: real time    0.3969
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  140.0873: real time   35.3985

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1248373E+00  (-0.2422794E-01)
 number of electron    3071.9996815 magnetization 
 augmentation part      927.7842563 magnetization 

  free energy =  -0.197104804956E+04  energy without entropy=  -0.197122316478E+04


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4040: real time    0.1055
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  125.3659: real time   31.6826
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6179: real time    0.4045
    MIXING:  cpu time    0.1377: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  127.8693: real time   32.3131

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2264469E-01  (-0.2325967E-01)
 number of electron    3071.9996815 magnetization 
 augmentation part      927.7789354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4308
  1.4947  1.2367  1.1007  1.1007  0.9723  0.9723  0.9401  0.6573  0.6573  0.5892
  0.5892  0.4405  0.4405  0.4116  0.4116  0.0860  0.0927  0.1049  0.1133  0.2847
  0.2847  0.2807  0.1576  0.1668  0.1695  0.2475  0.2373  0.2373  0.1865  0.1917
  0.2248  0.2248  0.2278  0.2278  0.2009  0.2009  0.2103  0.2069  0.2229

  free energy =  -0.197107069425E+04  energy without entropy=  -0.197124626811E+04


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3994: real time    0.1040
    SETDIJ:  cpu time    0.3373: real time    0.0855
     EDDAV:  cpu time  124.3705: real time   31.4257
       DOS:  cpu time    0.0159: real time    0.0043
    CHARGE:  cpu time    1.6437: real time    0.4093
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  126.9165: real time   32.0662

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2803149E-03  (-0.9607963E-03)
 number of electron    3071.9996816 magnetization 
 augmentation part      927.7837823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4245
  1.4216  1.2811  1.2811  0.8124  0.8124  0.8115  0.8115  0.6337  0.6337  0.5231
  0.5231  0.3760  0.3760  0.3493  0.3493  0.0881  0.1102  0.1102  0.1261  0.2582
  0.2582  0.1612  0.1612  0.2492  0.2492  0.2200  0.2200  0.1884  0.1884  0.2051
  0.2051  0.2018  0.2114  0.2247  0.2239

  free energy =  -0.197107041394E+04  energy without entropy=  -0.197124510769E+04


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3921: real time    0.1049
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  128.4702: real time   32.4526
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6127: real time    0.4036
    MIXING:  cpu time    0.1207: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time  130.9413: real time   33.0779

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1575215E-03  (-0.1965526E-03)
 number of electron    3071.9996815 magnetization 
 augmentation part      927.7881405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4219
  1.4297  1.2682  1.2682  0.9120  0.8282  0.8282  0.8002  0.6478  0.6478  0.5165
  0.5165  0.3737  0.3737  0.3601  0.3601  0.0873  0.1104  0.1104  0.1252  0.2681
  0.2681  0.1643  0.1643  0.1635  0.2491  0.2491  0.2211  0.2211  0.1884  0.1884
  0.2053  0.2053  0.2258  0.2234  0.2048  0.2129

  free energy =  -0.197107057146E+04  energy without entropy=  -0.197124585139E+04


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




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4094: real time    0.1072
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  100.3732: real time   25.4204
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6265: real time    0.4068
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  102.8786: real time   26.0517

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1459447E-03  (-0.8385254E-04)
 number of electron    3071.9996816 magnetization 
 augmentation part      927.7890402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  1.4122  1.4122  1.0677  1.0677  0.8780  0.8780  0.8278  0.6428  0.6428  0.5284
  0.5284  0.3701  0.3701  0.4035  0.4035  0.0875  0.1077  0.1164  0.1221  0.2750
  0.2750  0.1486  0.2583  0.2183  0.2183  0.1680  0.1799  0.1799  0.2421  0.1888
  0.2022  0.2022  0.2323  0.2287  0.2231  0.2035  0.2161

  free energy =  -0.197107042551E+04  energy without entropy=  -0.197124531704E+04


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




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3991: real time    0.1037
    SETDIJ:  cpu time    0.3546: real time    0.0900
     EDDAV:  cpu time   78.7619: real time   20.0118
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   79.5325: real time   20.2098

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1444318E-04  (-0.2159638E-04)
 number of electron    3071.9996816 magnetization 
 augmentation part      927.7890402 magnetization 

  free energy =  -0.197107041107E+04  energy without entropy=  -0.197124549126E+04


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




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


    CHARGE:  cpu time    1.6113: real time    0.4028
    FORLOC:  cpu time    0.5523: real time    0.1382
    FORNL :  cpu time    8.6495: real time    2.1628
    FORCOR:  cpu time    1.0530: real time    0.2641
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1294: real time    0.0323
    OFIELD:  cpu time    0.0014: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.07041107 eV

  energy  without entropy=    -1971.24549126  energy(sigma->0) =    -1971.12877113
 
 d Force = 0.1469486E+00[ 0.233E-01, 0.271E+00]  d Energy = 0.1472553E+00-0.307E-03
 d Force = 0.2264621E+01[-0.834E+01, 0.129E+02]  d Ewald  = 0.2266865E+01-0.224E-02


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


    POTLOK:  cpu time    1.0402: real time    0.2661


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


scaling velocities: factor=    0.9972
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.070411  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.701211 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.6791: real time   10.9279
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.7230: real time    3.4316
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time  775.3182: real time  197.1685


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2885: real time    0.3239
    SETDIJ:  cpu time    1.0366: real time    0.2799
     EDDAV:  cpu time  129.7661: real time   32.8291
       DOS:  cpu time    0.2861: real time    0.0945
    CHARGE:  cpu time    1.5770: real time    0.3966
    MIXING:  cpu time    0.0477: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  134.0024: real time   33.9362

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1149045E+00  (-0.2251592E-01)
 number of electron    3071.9996686 magnetization 
 augmentation part      927.7774340 magnetization 

  free energy =  -0.197118533004E+04  energy without entropy=  -0.197136183912E+04


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4009: real time    0.1074
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  124.1954: real time   31.3847
       DOS:  cpu time    0.0164: real time    0.0041
    CHARGE:  cpu time    1.6186: real time    0.4047
    MIXING:  cpu time    0.1387: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  126.6988: real time   32.0176

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2260139E-01  (-0.2257536E-01)
 number of electron    3071.9996686 magnetization 
 augmentation part      927.7863023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4367
  1.5769  1.5769  1.1310  1.1310  0.9645  0.8395  0.8395  0.7181  0.6626  0.6626
  0.4957  0.4957  0.3876  0.3876  0.3942  0.0861  0.1066  0.1178  0.1178  0.2914
  0.2914  0.1457  0.1597  0.1597  0.2208  0.2208  0.2536  0.2536  0.2359  0.2359
  0.2350  0.1888  0.1888  0.2016  0.2016  0.2048  0.2220  0.2126  0.2160

  free energy =  -0.197120793143E+04  energy without entropy=  -0.197138474547E+04


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1065
    SETDIJ:  cpu time    0.3335: real time    0.0841
     EDDAV:  cpu time  124.9950: real time   31.5811
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6343: real time    0.4086
    MIXING:  cpu time    0.1489: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  127.5254: real time   32.2218

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5608999E-03  (-0.1049643E-02)
 number of electron    3071.9996686 magnetization 
 augmentation part      927.7798248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4330
  1.5926  1.4779  1.1463  1.0789  1.0789  0.6429  0.6429  0.6328  0.6328  0.6554
  0.4414  0.3059  0.3059  0.3517  0.3517  0.0869  0.1022  0.1270  0.1270  0.1429
  0.2182  0.2182  0.2613  0.1605  0.2452  0.2452  0.2350  0.2350  0.1882  0.1882
  0.1965  0.1965  0.2097  0.2165  0.2176

  free energy =  -0.197120737054E+04  energy without entropy=  -0.197138417802E+04


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4006: real time    0.1045
    SETDIJ:  cpu time    0.3340: real time    0.0843
     EDDAV:  cpu time  124.5107: real time   31.4655
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6111: real time    0.4057
    MIXING:  cpu time    0.1361: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  127.0095: real time   32.0955

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.6191747E-04  (-0.1471073E-03)
 number of electron    3071.9996686 magnetization 
 augmentation part      927.7798635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4319
  1.6151  1.3736  1.3736  1.0371  1.0371  0.6395  0.6395  0.6967  0.6967  0.6737
  0.4413  0.3033  0.3033  0.3516  0.3516  0.0841  0.1021  0.1263  0.1263  0.1435
  0.1603  0.1972  0.1972  0.2214  0.2214  0.2560  0.2459  0.2459  0.2473  0.1864
  0.1864  0.2222  0.2222  0.2162  0.2099  0.1979

  free energy =  -0.197120743245E+04  energy without entropy=  -0.197138397279E+04


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




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4180: real time    0.1136
    SETDIJ:  cpu time    0.3322: real time    0.0837
     EDDAV:  cpu time   82.7281: real time   20.9999
       DOS:  cpu time    0.0160: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   83.4941: real time   21.2011

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4449626E-04  (-0.2718600E-04)
 number of electron    3071.9996686 magnetization 
 augmentation part      927.7798635 magnetization 

  free energy =  -0.197120738796E+04  energy without entropy=  -0.197138413249E+04


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




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


    CHARGE:  cpu time    1.6191: real time    0.4049
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6574: real time    2.1652
    FORCOR:  cpu time    1.0459: real time    0.2611
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1247: real time    0.0312
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.20738796 eV

  energy  without entropy=    -1971.38413249  energy(sigma->0) =    -1971.26630280
 
 d Force = 0.1367200E+00[ 0.137E-01, 0.260E+00]  d Energy = 0.1369769E+00-0.257E-03
 d Force = 0.2264426E+01[-0.834E+01, 0.129E+02]  d Ewald  = 0.2266964E+01-0.254E-02


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


    POTLOK:  cpu time    1.0463: real time    0.2683


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


scaling velocities: factor=    0.9974
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0549: real time    0.0187

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.207388  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.838188 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.3443: real time   10.9012
    FEWALD:  cpu time    0.1498: real time    0.0379
    ORTHCH:  cpu time   14.0629: real time    3.5175
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  665.4782: real time  169.4997


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0615: real time    0.2670
    SETDIJ:  cpu time    1.5454: real time    0.4126
     EDDAV:  cpu time  121.3514: real time   30.6904
       DOS:  cpu time    0.2896: real time    0.0947
    CHARGE:  cpu time    1.5571: real time    0.3915
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  125.8543: real time   31.8686

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1041998E+00  (-0.2067130E-01)
 number of electron    3071.9996825 magnetization 
 augmentation part      927.7825098 magnetization 

  free energy =  -0.197131163222E+04  energy without entropy=  -0.197148980177E+04


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4151: real time    0.1083
    SETDIJ:  cpu time    0.3459: real time    0.0874
     EDDAV:  cpu time  125.3635: real time   31.6722
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6299: real time    0.4076
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.9046: real time   32.3132

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1997578E-01  (-0.2033281E-01)
 number of electron    3071.9996825 magnetization 
 augmentation part      927.7688456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4313
  1.6574  1.3793  1.3793  1.0543  1.0543  0.7264  0.7264  0.6476  0.6476  0.7058
  0.4492  0.3420  0.3363  0.3363  0.3160  0.3160  0.2909  0.2909  0.0844  0.0994
  0.1193  0.1255  0.1411  0.2154  0.2154  0.1548  0.2432  0.2432  0.2365  0.2365
  0.1767  0.1925  0.1925  0.2044  0.2044  0.2078  0.2176  0.2239

  free energy =  -0.197133160800E+04  energy without entropy=  -0.197151022610E+04


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4021: real time    0.1049
    SETDIJ:  cpu time    0.3383: real time    0.0856
     EDDAV:  cpu time  125.5006: real time   31.7189
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6308: real time    0.4053
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.0248: real time   32.3532

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2910948E-04  (-0.6352432E-03)
 number of electron    3071.9996825 magnetization 
 augmentation part      927.7707057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4366
  1.6657  1.4464  1.2805  1.0775  1.0775  0.7447  0.7447  0.6898  0.6898  0.7307
  0.6433  0.4410  0.3425  0.3425  0.2954  0.2954  0.0843  0.0997  0.2785  0.2785
  0.1197  0.1264  0.1418  0.2143  0.2143  0.1552  0.2467  0.2467  0.2334  0.2334
  0.1762  0.2269  0.2269  0.2168  0.1930  0.1930  0.2056  0.2056  0.2051

  free energy =  -0.197133157889E+04  energy without entropy=  -0.197150955088E+04


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1051
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  117.5959: real time   29.7333
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  118.3405: real time   29.9241

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.5416980E-05  (-0.8015091E-04)
 number of electron    3071.9996825 magnetization 
 augmentation part      927.7707057 magnetization 

  free energy =  -0.197133158430E+04  energy without entropy=  -0.197151001022E+04


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




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


    CHARGE:  cpu time    1.6098: real time    0.4025
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6278: real time    2.1578
    FORCOR:  cpu time    1.0361: real time    0.2617
    FORHAR:  cpu time    0.6179: real time    0.1518
    MIXING:  cpu time    0.1462: real time    0.0366
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.33158430 eV

  energy  without entropy=    -1971.51001022  energy(sigma->0) =    -1971.39105961
 
 d Force = 0.1235953E+00[-0.141E-02, 0.249E+00]  d Energy = 0.1241963E+00-0.601E-03
 d Force = 0.2226804E+01[-0.838E+01, 0.128E+02]  d Ewald  = 0.2229679E+01-0.288E-02


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


    POTLOK:  cpu time    1.0545: real time    0.2711


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


scaling velocities: factor=    0.9977
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0210: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.331584  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.962384 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.8978: real time   10.9363
    FEWALD:  cpu time    0.1499: real time    0.0381
    ORTHCH:  cpu time   13.9987: real time    3.5017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  567.9633: real time  144.6505


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3813: real time    0.0971
    SETDIJ:  cpu time    1.1098: real time    0.2781
     EDDAV:  cpu time  121.5302: real time   30.7677
       DOS:  cpu time    0.4319: real time    0.1678
    CHARGE:  cpu time    1.5539: real time    0.3907
    MIXING:  cpu time    0.0457: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  125.0553: real time   31.7135

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.8812475E-01  (-0.2152160E-01)
 number of electron    3071.9997055 magnetization 
 augmentation part      927.7578465 magnetization 

  free energy =  -0.197141970363E+04  energy without entropy=  -0.197159932070E+04


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4147: real time    0.1086
    SETDIJ:  cpu time    0.3280: real time    0.0821
     EDDAV:  cpu time  125.1323: real time   31.6188
       DOS:  cpu time    0.0161: real time    0.0042
    CHARGE:  cpu time    1.6456: real time    0.4089
    MIXING:  cpu time    0.1244: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  127.6614: real time   32.2539

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2302222E-01  (-0.2094113E-01)
 number of electron    3071.9997054 magnetization 
 augmentation part      927.7604014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4218
  1.5588  1.3123  1.3123  1.0046  1.0046  0.8258  0.8258  0.6537  0.5233  0.5065
  0.2831  0.2831  0.3332  0.3332  0.3122  0.1016  0.2684  0.2684  0.1197  0.1295
  0.1295  0.1313  0.2222  0.2222  0.1555  0.2509  0.2448  0.2386  0.2241  0.2199
  0.2115  0.2051  0.2051  0.1819  0.1918  0.1893

  free energy =  -0.197144272585E+04  energy without entropy=  -0.197162185043E+04


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4052: real time    0.1060
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  126.5665: real time   31.9747
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6215: real time    0.4054
    MIXING:  cpu time    0.1275: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  129.0641: real time   32.6040

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3385859E-02  (-0.2436906E-02)
 number of electron    3071.9997055 magnetization 
 augmentation part      927.7569667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4185
  1.5992  1.3043  1.3043  1.0155  1.0155  0.8241  0.8241  0.6635  0.5350  0.4830
  0.2869  0.2869  0.3315  0.3315  0.3233  0.0944  0.1025  0.2707  0.2707  0.1177
  0.1329  0.1406  0.2284  0.2284  0.1551  0.2555  0.2555  0.2454  0.1765  0.2323
  0.1897  0.1897  0.2261  0.2197  0.2057  0.2057  0.2114

  free energy =  -0.197143933999E+04  energy without entropy=  -0.197161868208E+04


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




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3705: real time    0.0955
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time  138.4026: real time   34.9366
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6364: real time    0.4092
    MIXING:  cpu time    0.1330: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  140.8857: real time   35.5605

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.1217885E-03  (-0.3363892E-03)
 number of electron    3071.9997055 magnetization 
 augmentation part      927.7620576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4219
  1.6030  1.3251  1.3251  1.0335  1.0335  0.8433  0.8433  0.6595  0.5447  0.5447
  0.4784  0.2878  0.2878  0.0787  0.3270  0.3270  0.1015  0.2895  0.2895  0.1165
  0.2850  0.1325  0.1419  0.2260  0.2260  0.1548  0.2434  0.2434  0.2459  0.2229
  0.2190  0.2114  0.2048  0.2048  0.1757  0.1897  0.1804  0.1851

  free energy =  -0.197143921820E+04  energy without entropy=  -0.197161879371E+04


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




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3971: real time    0.1038
    SETDIJ:  cpu time    0.3336: real time    0.0846
     EDDAV:  cpu time  108.7800: real time   27.5260
       DOS:  cpu time    0.0159: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  109.5251: real time   27.7186

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.1336879E-04  (-0.7119309E-04)
 number of electron    3071.9997055 magnetization 
 augmentation part      927.7620576 magnetization 

  free energy =  -0.197143920484E+04  energy without entropy=  -0.197161857908E+04


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




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


    CHARGE:  cpu time    1.5647: real time    0.3914
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6298: real time    2.1582
    FORCOR:  cpu time    1.0476: real time    0.2616
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1352: real time    0.0338
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.43920484 eV

  energy  without entropy=    -1971.61857908  energy(sigma->0) =    -1971.49899625
 
 d Force = 0.1070359E+00[-0.181E-01, 0.232E+00]  d Energy = 0.1076205E+00-0.585E-03
 d Force = 0.2128013E+01[-0.849E+01, 0.127E+02]  d Ewald  = 0.2131245E+01-0.323E-02


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


    POTLOK:  cpu time    1.0447: real time    0.2676


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


scaling velocities: factor=    0.9980
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0208: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.439205  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.070005 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3094: real time   10.8940
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.7006: real time    3.4263
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  699.0195: real time  177.9136


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3815: real time    0.0972
    SETDIJ:  cpu time    1.3689: real time    0.3424
     EDDAV:  cpu time  134.6991: real time   34.0400
       DOS:  cpu time    0.7312: real time    0.1965
    CHARGE:  cpu time    1.5606: real time    0.3927
    MIXING:  cpu time    0.0484: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  138.7920: real time   35.0814

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.6645841E-01  (-0.2411721E-01)
 number of electron    3071.9997221 magnetization 
 augmentation part      927.7551302 magnetization 

  free energy =  -0.197150567661E+04  energy without entropy=  -0.197168667385E+04


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4160: real time    0.1114
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  126.8006: real time   32.0331
       DOS:  cpu time    0.0183: real time    0.0047
    CHARGE:  cpu time    1.6209: real time    0.4054
    MIXING:  cpu time    0.1501: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  129.3338: real time   32.6744

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2309693E-01  (-0.2332202E-01)
 number of electron    3071.9997221 magnetization 
 augmentation part      927.7496853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4033
  1.4382  1.4382  1.0190  1.0190  0.8778  0.8778  0.6124  0.5701  0.5701  0.3288
  0.3288  0.3522  0.3522  0.0775  0.1069  0.2985  0.1323  0.1323  0.1353  0.2580
  0.2580  0.2641  0.2641  0.1619  0.1874  0.1874  0.2140  0.2140  0.1768  0.1876
  0.2025  0.2121  0.2121  0.2282  0.2187

  free energy =  -0.197152877355E+04  energy without entropy=  -0.197170968242E+04


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3964: real time    0.1058
    SETDIJ:  cpu time    0.3378: real time    0.0855
     EDDAV:  cpu time  128.3380: real time   32.4262
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6401: real time    0.4102
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  130.8537: real time   33.0631

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.3272743E-04  (-0.6830160E-03)
 number of electron    3071.9997222 magnetization 
 augmentation part      927.7504468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4068
  1.4193  1.4193  1.0474  1.0474  0.9010  0.9010  0.6300  0.5905  0.5905  0.3850
  0.3850  0.3929  0.3929  0.0756  0.1063  0.1204  0.1228  0.2659  0.2659  0.2923
  0.2662  0.2662  0.1425  0.2133  0.2133  0.1612  0.2220  0.2220  0.1789  0.1789
  0.1804  0.1923  0.2259  0.2190  0.2026  0.2096

  free energy =  -0.197152874082E+04  energy without entropy=  -0.197170973467E+04


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




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1064
    SETDIJ:  cpu time    0.3379: real time    0.0856
     EDDAV:  cpu time  113.3872: real time   28.6775
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6271: real time    0.4068
    MIXING:  cpu time    0.1273: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  115.9031: real time   29.3124

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1589948E-04  (-0.1036139E-03)
 number of electron    3071.9997222 magnetization 
 augmentation part      927.7504471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4105
  1.4175  1.4175  1.0876  1.0876  0.9334  0.9334  0.6390  0.6084  0.6084  0.4692
  0.4692  0.3760  0.3760  0.0763  0.1033  0.1175  0.1276  0.3018  0.2668  0.2668
  0.1427  0.2648  0.2648  0.1633  0.1813  0.1813  0.2124  0.2124  0.2187  0.2187
  0.2286  0.2286  0.1803  0.1878  0.1970  0.2026  0.2191

  free energy =  -0.197152872492E+04  energy without entropy=  -0.197170985652E+04


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




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4001: real time    0.1043
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   81.6751: real time   20.7459
       DOS:  cpu time    0.0185: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   82.4192: real time   20.9365

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4721514E-04  (-0.2391824E-04)
 number of electron    3071.9997222 magnetization 
 augmentation part      927.7504471 magnetization 

  free energy =  -0.197152867770E+04  energy without entropy=  -0.197170964653E+04


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




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


    CHARGE:  cpu time    1.6177: real time    0.4045
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6472: real time    2.1621
    FORCOR:  cpu time    1.0487: real time    0.2627
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1293: real time    0.0323
    OFIELD:  cpu time    0.0016: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.52867770 eV

  energy  without entropy=    -1971.70964653  energy(sigma->0) =    -1971.58900065
 
 d Force = 0.8877086E-01[-0.365E-01, 0.214E+00]  d Energy = 0.8947287E-01-0.702E-03
 d Force = 0.1939849E+01[-0.870E+01, 0.126E+02]  d Ewald  = 0.1943391E+01-0.354E-02


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


    POTLOK:  cpu time    1.1223: real time    0.2991


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


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0096: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.528678  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.159477 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.7702: real time   10.9377
    FEWALD:  cpu time    0.1501: real time    0.0382
    ORTHCH:  cpu time   13.6682: real time    3.4182
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  664.4646: real time  169.1324


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0305: real time    0.2641
    SETDIJ:  cpu time    1.3782: real time    0.3453
     EDDAV:  cpu time  134.2322: real time   33.9159
       DOS:  cpu time    0.5454: real time    0.1376
    CHARGE:  cpu time    1.5838: real time    0.3946
    MIXING:  cpu time    0.0469: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  138.8190: real time   35.0700

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.4617881E-01  (-0.2489590E-01)
 number of electron    3071.9997310 magnetization 
 augmentation part      927.7404686 magnetization 

  free energy =  -0.197157490373E+04  energy without entropy=  -0.197175711643E+04


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3976: real time    0.1054
    SETDIJ:  cpu time    0.3285: real time    0.0824
     EDDAV:  cpu time  127.0910: real time   32.1098
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6444: real time    0.4111
    MIXING:  cpu time    0.1377: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.6170: real time   32.7478

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2286607E-01  (-0.2303094E-01)
 number of electron    3071.9997310 magnetization 
 augmentation part      927.7399341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4247
  1.4665  1.4665  1.2036  1.2036  0.9046  0.9046  0.7992  0.7992  0.6392  0.5458
  0.5458  0.3720  0.3720  0.0754  0.2869  0.2869  0.1048  0.3081  0.1159  0.1210
  0.1427  0.2690  0.2690  0.2600  0.2514  0.2514  0.1632  0.2069  0.2069  0.2123
  0.2123  0.2283  0.2222  0.1778  0.1882  0.1882  0.1873  0.2022  0.2022

  free energy =  -0.197159776980E+04  energy without entropy=  -0.197178078732E+04


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4002: real time    0.1053
    SETDIJ:  cpu time    0.3331: real time    0.0833
     EDDAV:  cpu time  132.7747: real time   33.5280
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6230: real time    0.4058
    MIXING:  cpu time    0.1488: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  135.2960: real time   34.1637

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.2134201E-04  (-0.7198677E-03)
 number of electron    3071.9997310 magnetization 
 augmentation part      927.7379532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4308
  1.4620  1.4620  1.2156  1.2156  0.7545  0.7545  0.7702  0.7702  0.6261  0.5917
  0.4872  0.0830  0.3309  0.1039  0.1124  0.2838  0.2838  0.2467  0.2467  0.1321
  0.2714  0.1522  0.2506  0.1703  0.2433  0.2065  0.2065  0.2262  0.2095  0.2095
  0.1790  0.1885  0.1982  0.1982  0.2357

  free energy =  -0.197159774846E+04  energy without entropy=  -0.197178022167E+04


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




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3950: real time    0.1027
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  119.0891: real time   30.1070
       DOS:  cpu time    0.0169: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  119.8256: real time   30.2953

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2112979E-04  (-0.9573446E-04)
 number of electron    3071.9997310 magnetization 
 augmentation part      927.7379532 magnetization 

  free energy =  -0.197159776959E+04  energy without entropy=  -0.197178044886E+04


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




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


    CHARGE:  cpu time    1.6189: real time    0.4048
    FORLOC:  cpu time    0.5448: real time    0.1371
    FORNL :  cpu time    8.6618: real time    2.1656
    FORCOR:  cpu time    1.0466: real time    0.2613
    FORHAR:  cpu time    0.6061: real time    0.1516
    MIXING:  cpu time    0.1207: real time    0.0302
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.59776959 eV

  energy  without entropy=    -1971.78044886  energy(sigma->0) =    -1971.65866268
 
 d Force = 0.6843622E-01[-0.579E-01, 0.195E+00]  d Energy = 0.6909188E-01-0.656E-03
 d Force = 0.1673235E+01[-0.899E+01, 0.123E+02]  d Ewald  = 0.1677014E+01-0.378E-02


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


    POTLOK:  cpu time    1.0614: real time    0.2737


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


scaling velocities: factor=    0.9987
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0211: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.597770  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.228569 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.3359: real time   10.8872
    FEWALD:  cpu time    0.1573: real time    0.0379
    ORTHCH:  cpu time   13.9765: real time    3.4955
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  590.5267: real time  150.3400


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3782: real time    0.0971
    SETDIJ:  cpu time    1.1689: real time    0.2918
     EDDAV:  cpu time  125.5564: real time   31.7291
       DOS:  cpu time    0.5165: real time    0.1292
    CHARGE:  cpu time    1.5551: real time    0.3888
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  129.2232: real time   32.6481

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.2670268E-01  (-0.2235563E-01)
 number of electron    3071.9997412 magnetization 
 augmentation part      927.7252647 magnetization 

  free energy =  -0.197162445114E+04  energy without entropy=  -0.197180986101E+04


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4035: real time    0.1058
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  126.9510: real time   32.0771
       DOS:  cpu time    0.0280: real time    0.0046
    CHARGE:  cpu time    1.6371: real time    0.4092
    MIXING:  cpu time    0.1285: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.4741: real time   32.7106

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2086515E-01  (-0.2120161E-01)
 number of electron    3071.9997413 magnetization 
 augmentation part      927.7262577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4243
  1.4714  1.4714  1.2117  1.2117  0.8131  0.8131  0.7507  0.7507  0.6363  0.5700
  0.5000  0.3320  0.3320  0.0895  0.0995  0.1121  0.2952  0.2744  0.2744  0.1315
  0.2440  0.2440  0.1491  0.2053  0.2053  0.1687  0.1687  0.2429  0.2429  0.2431
  0.2370  0.2251  0.2089  0.1865  0.1938  0.1938  0.2009

  free energy =  -0.197164531629E+04  energy without entropy=  -0.197183026034E+04


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4926: real time    0.1394
    SETDIJ:  cpu time    0.3300: real time    0.0831
     EDDAV:  cpu time  124.1464: real time   31.3720
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6262: real time    0.4067
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  126.7453: real time   32.0388

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4300823E-03  (-0.9465890E-03)
 number of electron    3071.9997412 magnetization 
 augmentation part      927.7272277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4290
  1.6368  1.3717  1.2127  1.2127  0.8133  0.8133  0.7277  0.7277  0.6195  0.6195
  0.6329  0.5424  0.3336  0.0866  0.0997  0.1124  0.2827  0.2827  0.1318  0.2834
  0.2483  0.2483  0.1494  0.2572  0.1674  0.1674  0.1949  0.1949  0.2353  0.2353
  0.2368  0.2264  0.2264  0.1847  0.1940  0.1940  0.2024  0.1966

  free energy =  -0.197164488621E+04  energy without entropy=  -0.197183018712E+04


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




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3948: real time    0.1050
    SETDIJ:  cpu time    0.3295: real time    0.0827
     EDDAV:  cpu time  125.8288: real time   31.7892
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6270: real time    0.4086
    MIXING:  cpu time    0.1292: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  128.3365: real time   32.4233

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2761564E-04  (-0.1384276E-03)
 number of electron    3071.9997412 magnetization 
 augmentation part      927.7285051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4292
  1.6446  1.3703  1.2099  1.2099  0.7189  0.7189  0.8072  0.8072  0.7361  0.7361
  0.6324  0.5436  0.0868  0.3282  0.0984  0.1091  0.2889  0.2889  0.2823  0.1307
  0.2469  0.2469  0.1516  0.2571  0.2350  0.2350  0.1697  0.1697  0.1989  0.1989
  0.2321  0.2321  0.2251  0.2089  0.2089  0.1847  0.1940  0.1940  0.1989

  free energy =  -0.197164491382E+04  energy without entropy=  -0.197182990902E+04


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




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4143: real time    0.1054
    SETDIJ:  cpu time    0.3303: real time    0.0832
     EDDAV:  cpu time   85.1253: real time   21.6063
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   85.8758: real time   21.7987

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.3360346E-04  (-0.2796939E-04)
 number of electron    3071.9997412 magnetization 
 augmentation part      927.7285051 magnetization 

  free energy =  -0.197164488022E+04  energy without entropy=  -0.197182992826E+04


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




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


    CHARGE:  cpu time    1.6088: real time    0.4023
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6339: real time    2.1591
    FORCOR:  cpu time    1.0463: real time    0.2615
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1462: real time    0.0366
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.64488022 eV

  energy  without entropy=    -1971.82992826  energy(sigma->0) =    -1971.70656290
 
 d Force = 0.4660562E-01[-0.793E-01, 0.172E+00]  d Energy = 0.4711063E-01-0.505E-03
 d Force = 0.1306766E+01[-0.938E+01, 0.120E+02]  d Ewald  = 0.1310739E+01-0.397E-02


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


    POTLOK:  cpu time    1.1072: real time    0.2890


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


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0221: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.644880  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.275680 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3371: real time   10.9117
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.6668: real time    3.4176
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  666.6984: real time  169.7317


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.9364: real time    0.2364
    SETDIJ:  cpu time    1.2514: real time    0.3134
     EDDAV:  cpu time  127.1134: real time   32.1121
       DOS:  cpu time    0.4650: real time    0.1176
    CHARGE:  cpu time    1.6895: real time    0.4209
    MIXING:  cpu time    0.0453: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  131.5044: real time   33.2128

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.8728023E-03  (-0.2423778E-01)
 number of electron    3071.9997763 magnetization 
 augmentation part      927.7292678 magnetization 

  free energy =  -0.197164578663E+04  energy without entropy=  -0.197183410277E+04


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3983: real time    0.1061
    SETDIJ:  cpu time    0.3329: real time    0.0838
     EDDAV:  cpu time  126.8031: real time   32.0376
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6202: real time    0.4051
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  129.2949: real time   32.6678

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2376359E-01  (-0.2355357E-01)
 number of electron    3071.9997762 magnetization 
 augmentation part      927.7326290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4139
  1.6915  1.2253  1.0740  1.0740  0.6830  0.6830  0.7907  0.7907  0.7377  0.5546
  0.4353  0.3138  0.3138  0.0972  0.1042  0.1090  0.2950  0.1294  0.1545  0.2248
  0.2248  0.1632  0.2528  0.2528  0.2519  0.1706  0.2019  0.2019  0.1863  0.1924
  0.2024  0.2024  0.2259  0.2259  0.2342  0.2296

  free energy =  -0.197166955021E+04  energy without entropy=  -0.197185890214E+04


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3903: real time    0.1044
    SETDIJ:  cpu time    0.3486: real time    0.0892
     EDDAV:  cpu time  129.2190: real time   32.6379
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6283: real time    0.4078
    MIXING:  cpu time    0.1288: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  131.7312: real time   33.2757

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.6542820E-03  (-0.1274574E-02)
 number of electron    3071.9997762 magnetization 
 augmentation part      927.7319170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  1.6945  1.2280  1.0661  1.0661  0.6966  0.6966  0.7891  0.7891  0.7480  0.5497
  0.4297  0.3493  0.3493  0.0977  0.1055  0.1055  0.3024  0.3024  0.1265  0.2217
  0.2217  0.1469  0.1594  0.2551  0.2551  0.2471  0.2299  0.2271  0.2271  0.1990
  0.1990  0.2083  0.2083  0.1870  0.1870  0.1774  0.1748

  free energy =  -0.197166889593E+04  energy without entropy=  -0.197185689680E+04


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




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3996: real time    0.1043
    SETDIJ:  cpu time    0.3618: real time    0.0936
     EDDAV:  cpu time  131.8549: real time   33.3031
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6136: real time    0.4034
    MIXING:  cpu time    0.1337: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  134.3807: real time   33.9421

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.6791682E-04  (-0.2382575E-03)
 number of electron    3071.9997763 magnetization 
 augmentation part      927.7317692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4119
  1.6896  1.2349  1.0337  1.0337  0.7207  0.7207  0.8014  0.8014  0.7762  0.5760
  0.5760  0.4333  0.3119  0.3119  0.3064  0.0888  0.0935  0.1055  0.1146  0.2276
  0.2276  0.1326  0.2666  0.1558  0.2447  0.2447  0.2380  0.2267  0.2267  0.1748
  0.1748  0.1952  0.1952  0.2082  0.2082  0.1954  0.1954  0.1835

  free energy =  -0.197166882802E+04  energy without entropy=  -0.197185738374E+04


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




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3908: real time    0.1040
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time   89.6435: real time   22.7390
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   90.3779: real time   22.9292

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5069230E-04  (-0.5127514E-04)
 number of electron    3071.9997763 magnetization 
 augmentation part      927.7317692 magnetization 

  free energy =  -0.197166877732E+04  energy without entropy=  -0.197185710932E+04


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




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


    CHARGE:  cpu time    1.6175: real time    0.4053
    FORLOC:  cpu time    0.5542: real time    0.1374
    FORNL :  cpu time    8.6254: real time    2.1568
    FORCOR:  cpu time    1.0459: real time    0.2618
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.66877732 eV

  energy  without entropy=    -1971.85710932  energy(sigma->0) =    -1971.73155466
 
 d Force = 0.2357681E-01[-0.103E+00, 0.151E+00]  d Energy = 0.2389710E-01-0.320E-03
 d Force = 0.8555500E+00[-0.986E+01, 0.116E+02]  d Ewald  = 0.8596357E+00-0.409E-02


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


    POTLOK:  cpu time    1.0461: real time    0.2688


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


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0256: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.668777  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.299577 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.4310: real time   10.9264
    FEWALD:  cpu time    0.1506: real time    0.0383
    ORTHCH:  cpu time   13.9589: real time    3.4908
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  684.4142: real time  174.1477


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2073: real time    0.3015
    SETDIJ:  cpu time    1.2913: real time    0.3239
     EDDAV:  cpu time  136.1662: real time   34.3810
       DOS:  cpu time    0.3931: real time    0.1124
    CHARGE:  cpu time    1.5472: real time    0.3890
    MIXING:  cpu time    0.0481: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  140.6555: real time   35.5205

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.2310294E-01  (-0.2545167E-01)
 number of electron    3071.9998261 magnetization 
 augmentation part      927.7441672 magnetization 

  free energy =  -0.197164572507E+04  energy without entropy=  -0.197183838322E+04


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3891: real time    0.1037
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  127.2286: real time   32.1389
       DOS:  cpu time    0.0164: real time    0.0041
    CHARGE:  cpu time    1.6319: real time    0.4081
    MIXING:  cpu time    0.1515: real time    0.0379
    --------------------------------------------
      LOOP:  cpu time  129.7442: real time   32.7744

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2302918E-01  (-0.2335715E-01)
 number of electron    3071.9998261 magnetization 
 augmentation part      927.7332713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3918
  1.2819  1.0265  1.0265  0.8166  0.8166  0.7607  0.7607  0.6038  0.5459  0.5459
  0.4591  0.3557  0.3557  0.0838  0.1109  0.1109  0.2839  0.2839  0.1377  0.2601
  0.2601  0.1541  0.1680  0.1680  0.2325  0.2325  0.1865  0.1865  0.2066  0.2066
  0.2304  0.2061  0.2061  0.2245  0.2170

  free energy =  -0.197166875425E+04  energy without entropy=  -0.197186154763E+04


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1033
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  132.8952: real time   33.5661
       DOS:  cpu time    0.0158: real time    0.0040
    CHARGE:  cpu time    1.6168: real time    0.4043
    MIXING:  cpu time    0.1230: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  135.3749: real time   34.1904

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.4198885E-04  (-0.9012382E-03)
 number of electron    3071.9998261 magnetization 
 augmentation part      927.7314414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3957
  1.2833  1.0210  1.0210  0.8213  0.8213  0.8182  0.8182  0.6660  0.6660  0.6254
  0.3889  0.3889  0.3992  0.0835  0.1058  0.1058  0.2781  0.2781  0.1341  0.2382
  0.2382  0.2525  0.2525  0.1611  0.1611  0.1624  0.1803  0.1803  0.2119  0.2119
  0.2031  0.2031  0.2002  0.2284  0.2136  0.2234

  free energy =  -0.197166871226E+04  energy without entropy=  -0.197186156740E+04


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




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4035: real time    0.1082
    SETDIJ:  cpu time    0.3352: real time    0.0846
     EDDAV:  cpu time  123.6099: real time   31.2384
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6425: real time    0.4108
    MIXING:  cpu time    0.1277: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  126.1353: real time   31.8782

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1215865E-04  (-0.1725087E-03)
 number of electron    3071.9998261 magnetization 
 augmentation part      927.7280979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3989
  1.2832  1.0009  1.0009  1.0014  1.0014  0.7735  0.7735  0.7105  0.7105  0.6344
  0.3892  0.3892  0.3997  0.0819  0.1054  0.1054  0.2809  0.2809  0.2334  0.2334
  0.1352  0.1530  0.1530  0.2617  0.1606  0.1723  0.2443  0.1926  0.1926  0.1897
  0.2219  0.2219  0.2285  0.2077  0.2077  0.2087  0.2176

  free energy =  -0.197166870010E+04  energy without entropy=  -0.197186131894E+04


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




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1039
    SETDIJ:  cpu time    0.3291: real time    0.0827
     EDDAV:  cpu time   88.6512: real time   22.4897
       DOS:  cpu time    0.0163: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   89.3957: real time   22.6805

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.8450693E-04  (-0.6143516E-04)
 number of electron    3071.9998261 magnetization 
 augmentation part      927.7280979 magnetization 

  free energy =  -0.197166861559E+04  energy without entropy=  -0.197186141945E+04


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




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


    CHARGE:  cpu time    1.6089: real time    0.4020
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6336: real time    2.1593
    FORCOR:  cpu time    1.0512: real time    0.2627
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1299: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.66861559 eV

  energy  without entropy=    -1971.86141945  energy(sigma->0) =    -1971.73288355
 
 d Force =-0.2830884E-03[-0.127E+00, 0.126E+00]  d Energy =-0.1617298E-03-0.121E-03
 d Force = 0.3364439E+00[-0.104E+02, 0.111E+02]  d Ewald  = 0.3406353E+00-0.419E-02


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


    POTLOK:  cpu time    1.0346: real time    0.2646


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


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0221: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.668616  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.299415 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.7636: real time   10.8962
    FEWALD:  cpu time    0.1513: real time    0.0384
    ORTHCH:  cpu time   13.7602: real time    3.4415
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  688.5254: real time  175.0738


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1851: real time    0.2982
    SETDIJ:  cpu time    1.3708: real time    0.3436
     EDDAV:  cpu time  131.2985: real time   33.1953
       DOS:  cpu time    0.3405: real time    0.1288
    CHARGE:  cpu time    1.5697: real time    0.3945
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  135.8146: real time   34.3729

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4705773E-01  (-0.2347122E-01)
 number of electron    3071.9998785 magnetization 
 augmentation part      927.7184546 magnetization 

  free energy =  -0.197162164237E+04  energy without entropy=  -0.197181997406E+04


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4035: real time    0.1054
    SETDIJ:  cpu time    0.3336: real time    0.0841
     EDDAV:  cpu time  126.9738: real time   32.0808
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6275: real time    0.4059
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.4916: real time   32.7149

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2255733E-01  (-0.2288024E-01)
 number of electron    3071.9998785 magnetization 
 augmentation part      927.7176021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4023
  1.3030  1.0761  1.0761  1.0496  1.0496  0.7574  0.7574  0.7297  0.7297  0.6245
  0.3634  0.3634  0.4347  0.4347  0.0816  0.0983  0.1124  0.1124  0.3013  0.3013
  0.1362  0.1576  0.1576  0.2626  0.2626  0.1677  0.2360  0.2360  0.2435  0.1886
  0.1886  0.2015  0.2015  0.2198  0.2198  0.2249  0.2249  0.2027  0.2027

  free energy =  -0.197164419970E+04  energy without entropy=  -0.197184230099E+04


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4067: real time    0.1060
    SETDIJ:  cpu time    0.3348: real time    0.0846
     EDDAV:  cpu time  127.3820: real time   32.1885
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6298: real time    0.4075
    MIXING:  cpu time    0.1426: real time    0.0367
    --------------------------------------------
      LOOP:  cpu time  129.9117: real time   32.8277

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.3563490E-03  (-0.8968223E-03)
 number of electron    3071.9998785 magnetization 
 augmentation part      927.7187834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4079
  1.0964  1.0128  1.0128  0.9799  0.9799  0.8649  0.7921  0.6432  0.6432  0.6178
  0.4724  0.3787  0.3787  0.3780  0.0862  0.1062  0.1062  0.2746  0.2746  0.1477
  0.1477  0.2521  0.1658  0.2243  0.2243  0.2290  0.2079  0.2079  0.1754  0.1855
  0.1855  0.1955  0.2159  0.2067  0.2067

  free energy =  -0.197164384335E+04  energy without entropy=  -0.197184205952E+04


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




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3855: real time    0.1010
    SETDIJ:  cpu time    0.3334: real time    0.0819
     EDDAV:  cpu time  121.8318: real time   30.8072
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6186: real time    0.4048
    MIXING:  cpu time    0.1120: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time  124.2983: real time   31.4296

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.6476085E-04  (-0.1482808E-03)
 number of electron    3071.9998785 magnetization 
 augmentation part      927.7179839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4079
  1.1045  1.0287  1.0287  0.9913  0.9913  0.8715  0.7976  0.6701  0.6701  0.6198
  0.4612  0.3886  0.3886  0.4137  0.0862  0.2936  0.1057  0.1057  0.2332  0.2332
  0.2595  0.2457  0.2457  0.1477  0.1477  0.1606  0.1606  0.2271  0.2137  0.2137
  0.1831  0.1831  0.2153  0.2070  0.1954  0.1954

  free energy =  -0.197164390811E+04  energy without entropy=  -0.197184209341E+04


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




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4812: real time    0.1342
    SETDIJ:  cpu time    0.3336: real time    0.0832
     EDDAV:  cpu time   94.6718: real time   23.9930
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   95.5054: real time   24.2147

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.5616178E-04  (-0.7806037E-04)
 number of electron    3071.9998785 magnetization 
 augmentation part      927.7179839 magnetization 

  free energy =  -0.197164385195E+04  energy without entropy=  -0.197184199396E+04


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




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


    CHARGE:  cpu time    1.6075: real time    0.4019
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6425: real time    2.1615
    FORCOR:  cpu time    1.0518: real time    0.2633
    FORHAR:  cpu time    0.6064: real time    0.1517
    MIXING:  cpu time    0.1245: real time    0.0311
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.64385195 eV

  energy  without entropy=    -1971.84199396  energy(sigma->0) =    -1971.70989928
 
 d Force =-0.2445150E-01[-0.152E+00, 0.103E+00]  d Energy =-0.2476365E-01 0.312E-03
 d Force =-0.2402827E+00[-0.110E+02, 0.105E+02]  d Ewald  =-0.2361452E+00-0.414E-02


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


    POTLOK:  cpu time    1.0460: real time    0.2694


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


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0206: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.643852  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.274652 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.6423: real time   10.9226
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.9670: real time    3.4925
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  682.2395: real time  173.6516


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7607: real time    0.1924
    SETDIJ:  cpu time    1.2422: real time    0.3114
     EDDAV:  cpu time  127.6188: real time   32.2543
       DOS:  cpu time    0.4329: real time    0.1772
    CHARGE:  cpu time    1.5515: real time    0.3902
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  131.6555: real time   33.3380

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.7144045E-01  (-0.2235440E-01)
 number of electron    3071.9999279 magnetization 
 augmentation part      927.7058233 magnetization 

  free energy =  -0.197157246766E+04  energy without entropy=  -0.197177636600E+04


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4017: real time    0.1048
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  127.3672: real time   32.1781
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6436: real time    0.4090
    MIXING:  cpu time    0.1344: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.8897: real time   32.8115

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2290250E-01  (-0.2355848E-01)
 number of electron    3071.9999279 magnetization 
 augmentation part      927.7038028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4112
  1.1605  1.1605  1.1505  0.9398  0.9398  0.8897  0.8231  0.6854  0.6854  0.6651
  0.4421  0.4421  0.4566  0.4566  0.3335  0.0862  0.1012  0.1012  0.1121  0.2683
  0.2683  0.1515  0.1571  0.1571  0.2319  0.2319  0.1758  0.2399  0.2399  0.1834
  0.2259  0.2207  0.2207  0.1961  0.2044  0.2044  0.2029  0.2143

  free energy =  -0.197159537016E+04  energy without entropy=  -0.197179976082E+04


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3993: real time    0.1043
    SETDIJ:  cpu time    0.3293: real time    0.0827
     EDDAV:  cpu time  121.1914: real time   30.6312
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6175: real time    0.4044
    MIXING:  cpu time    0.1380: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  123.6922: real time   31.2613

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2790259E-03  (-0.9465134E-03)
 number of electron    3071.9999279 magnetization 
 augmentation part      927.7043105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4178
  1.2560  1.1992  1.1992  0.9218  0.9218  0.9449  0.7685  0.7685  0.6713  0.6713
  0.5391  0.4681  0.4681  0.4287  0.4287  0.0860  0.1013  0.1013  0.2991  0.1116
  0.2266  0.2266  0.1480  0.1582  0.1582  0.2569  0.2569  0.2181  0.2181  0.2313
  0.2289  0.2219  0.2219  0.1771  0.1827  0.2122  0.2040  0.1996  0.1920

  free energy =  -0.197159509113E+04  energy without entropy=  -0.197179899901E+04


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




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3950: real time    0.1058
    SETDIJ:  cpu time    0.3324: real time    0.0839
     EDDAV:  cpu time  125.8777: real time   31.8103
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6430: real time    0.4108
    MIXING:  cpu time    0.1486: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  128.4131: real time   32.4520

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3179139E-04  (-0.1302118E-03)
 number of electron    3071.9999279 magnetization 
 augmentation part      927.7049920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  1.3011  1.3011  1.0433  0.8499  0.8499  0.8412  0.6151  0.6151  0.5951  0.4626
  0.4626  0.4139  0.4139  0.0883  0.1002  0.1120  0.3122  0.2723  0.2723  0.1344
  0.1495  0.2381  0.2381  0.1688  0.2421  0.1890  0.1890  0.1866  0.2199  0.2199
  0.2305  0.1970  0.2059  0.2156  0.2132

  free energy =  -0.197159512292E+04  energy without entropy=  -0.197179915017E+04


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




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3971: real time    0.1032
    SETDIJ:  cpu time    0.3279: real time    0.0823
     EDDAV:  cpu time   88.4039: real time   22.4219
       DOS:  cpu time    0.0164: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   89.1452: real time   22.6115

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1673063E-04  (-0.3457108E-04)
 number of electron    3071.9999279 magnetization 
 augmentation part      927.7049920 magnetization 

  free energy =  -0.197159510619E+04  energy without entropy=  -0.197179905632E+04


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




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


    CHARGE:  cpu time    1.6041: real time    0.4010
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6588: real time    2.1656
    FORCOR:  cpu time    1.0521: real time    0.2630
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1208: real time    0.0302
    OFIELD:  cpu time    0.0016: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.59510619 eV

  energy  without entropy=    -1971.79905632  energy(sigma->0) =    -1971.66308957
 
 d Force =-0.4895511E-01[-0.177E+00, 0.789E-01]  d Energy =-0.4874576E-01-0.209E-03
 d Force =-0.8345834E+00[-0.116E+02, 0.997E+01]  d Ewald  =-0.8305775E+00-0.401E-02


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


    POTLOK:  cpu time    1.1068: real time    0.2943


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


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0124: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.595106  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.225906 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3976: real time   10.8751
    FEWALD:  cpu time    0.1515: real time    0.0385
    ORTHCH:  cpu time   14.0398: real time    3.5119
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  670.4351: real time  170.6939


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3819: real time    0.0974
    SETDIJ:  cpu time    1.2240: real time    0.3066
     EDDAV:  cpu time  126.7289: real time   32.0744
       DOS:  cpu time    0.7262: real time    0.1913
    CHARGE:  cpu time    1.7314: real time    0.4354
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  130.8409: real time   33.1172

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.9318764E-01  (-0.2200721E-01)
 number of electron    3071.9999604 magnetization 
 augmentation part      927.6893606 magnetization 

  free energy =  -0.197150193528E+04  energy without entropy=  -0.197171237322E+04


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4006: real time    0.1066
    SETDIJ:  cpu time    0.3357: real time    0.0849
     EDDAV:  cpu time  127.1000: real time   32.1137
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6201: real time    0.4054
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.6023: real time   32.7472

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2272418E-01  (-0.2262562E-01)
 number of electron    3071.9999603 magnetization 
 augmentation part      927.6921918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4078
  1.3083  1.3083  1.0615  0.7913  0.7913  0.8269  0.8269  0.8504  0.5586  0.5586
  0.4757  0.4757  0.3644  0.3644  0.0865  0.0987  0.1102  0.2933  0.1279  0.2764
  0.2365  0.2365  0.1612  0.1612  0.2541  0.1687  0.2381  0.2278  0.2278  0.1833
  0.1889  0.1955  0.1955  0.2242  0.2105  0.2126  0.2126

  free energy =  -0.197152465946E+04  energy without entropy=  -0.197173448253E+04


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3855: real time    0.1022
    SETDIJ:  cpu time    0.3329: real time    0.0819
     EDDAV:  cpu time  124.9820: real time   31.5762
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6334: real time    0.4085
    MIXING:  cpu time    0.1330: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.4850: real time   32.2067

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.9960980E-03  (-0.1194728E-02)
 number of electron    3071.9999604 magnetization 
 augmentation part      927.6979006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4078
  1.2973  1.2973  1.0672  0.7997  0.7997  0.8703  0.8217  0.8217  0.5893  0.5893
  0.4737  0.4737  0.3934  0.3934  0.3279  0.0874  0.0992  0.1106  0.1189  0.1490
  0.2836  0.2364  0.2364  0.2722  0.2616  0.1674  0.1674  0.2431  0.1882  0.1882
  0.1892  0.1956  0.2074  0.2074  0.2277  0.2143  0.2143  0.2158

  free energy =  -0.197152366336E+04  energy without entropy=  -0.197173392601E+04


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3992: real time    0.1040
    SETDIJ:  cpu time    0.3378: real time    0.0856
     EDDAV:  cpu time  134.2149: real time   33.8904
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6218: real time    0.4055
    MIXING:  cpu time    0.1368: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  136.7281: real time   34.5242

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.6124377E-05  (-0.2055953E-03)
 number of electron    3071.9999604 magnetization 
 augmentation part      927.6964676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4102
  1.2438  1.2438  1.1818  0.8223  0.8223  0.8665  0.8409  0.8409  0.6563  0.6563
  0.4698  0.4698  0.4187  0.4187  0.3583  0.0878  0.0966  0.1071  0.1071  0.2881
  0.2752  0.2471  0.2471  0.1485  0.2552  0.1624  0.1624  0.2318  0.2318  0.2264
  0.2264  0.1863  0.1863  0.2133  0.2091  0.2091  0.1892  0.1958  0.1958

  free energy =  -0.197152365723E+04  energy without entropy=  -0.197173384243E+04


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




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3927: real time    0.1043
    SETDIJ:  cpu time    0.3357: real time    0.0851
     EDDAV:  cpu time   90.9613: real time   23.0652
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6284: real time    0.4072
    MIXING:  cpu time    0.1412: real time    0.0367
    --------------------------------------------
      LOOP:  cpu time   93.4750: real time   23.7029

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1020512E-03  (-0.5285703E-04)
 number of electron    3071.9999604 magnetization 
 augmentation part      927.6979408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4135
  1.3125  1.1485  1.1485  0.9806  0.8455  0.8455  0.6193  0.6193  0.6168  0.6168
  0.4765  0.4765  0.3875  0.3160  0.3160  0.0885  0.0924  0.1087  0.1087  0.2725
  0.2408  0.2408  0.1522  0.2514  0.2360  0.1689  0.1748  0.1885  0.1885  0.1854
  0.1933  0.2139  0.2139  0.2185  0.2091

  free energy =  -0.197152355518E+04  energy without entropy=  -0.197173384172E+04


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




--------------------------------------- Iteration     63(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3764: real time    0.1015
    SETDIJ:  cpu time    0.3454: real time    0.0849
     EDDAV:  cpu time   94.9685: real time   24.0690
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   95.7092: real time   24.2597

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.4880014E-05  (-0.5197277E-04)
 number of electron    3071.9999604 magnetization 
 augmentation part      927.6979408 magnetization 

  free energy =  -0.197152355030E+04  energy without entropy=  -0.197173374160E+04


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




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


    CHARGE:  cpu time    1.6090: real time    0.4023
    FORLOC:  cpu time    0.5486: real time    0.1371
    FORNL :  cpu time    8.6324: real time    2.1588
    FORCOR:  cpu time    1.0458: real time    0.2614
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1207: real time    0.0302
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.52355030 eV

  energy  without entropy=    -1971.73374160  energy(sigma->0) =    -1971.59361407
 
 d Force =-0.7147617E-01[-0.198E+00, 0.551E-01]  d Energy =-0.7155589E-01 0.797E-04
 d Force =-0.1405465E+01[-0.122E+02, 0.942E+01]  d Ewald  =-0.1401578E+01-0.389E-02


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


    POTLOK:  cpu time    1.0278: real time    0.2636


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


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0360: real time    0.0123

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.523550  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.154350 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3711: real time   10.9080
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.6938: real time    3.4243
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  780.7996: real time  198.6311


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3759: real time    0.0956
    SETDIJ:  cpu time    1.1834: real time    0.2968
     EDDAV:  cpu time  120.6950: real time   30.5691
       DOS:  cpu time    0.3084: real time    0.0977
    CHARGE:  cpu time    1.5664: real time    0.3938
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  124.1778: real time   31.4652

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1133286E+00  (-0.2031197E-01)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7007330 magnetization 

  free energy =  -0.197141022662E+04  energy without entropy=  -0.197162670413E+04


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3982: real time    0.1053
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  125.2236: real time   31.6410
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6234: real time    0.4063
    MIXING:  cpu time    0.1289: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.7199: real time   32.2717

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2146250E-01  (-0.2209396E-01)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7027055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4162
  1.3346  1.1682  1.1682  0.9754  0.8605  0.8605  0.7363  0.7363  0.5726  0.5726
  0.5648  0.5648  0.3870  0.3488  0.3488  0.0889  0.0924  0.1080  0.1080  0.1488
  0.1547  0.2370  0.2370  0.2587  0.2587  0.2567  0.1792  0.1860  0.1860  0.1871
  0.2315  0.2136  0.2136  0.2215  0.2215  0.2009  0.2088

  free energy =  -0.197143168912E+04  energy without entropy=  -0.197164921580E+04


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4811: real time    0.1351
    SETDIJ:  cpu time    0.3569: real time    0.0897
     EDDAV:  cpu time  120.0872: real time   30.3655
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6322: real time    0.4082
    MIXING:  cpu time    0.1338: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  122.7070: real time   31.0359

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2049615E-03  (-0.8910134E-03)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7017863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4229
  1.3325  1.1741  1.1741  0.9754  0.8924  0.8924  0.7543  0.7543  0.6397  0.6397
  0.5249  0.5249  0.4772  0.4772  0.3883  0.0890  0.0924  0.1079  0.1079  0.2785
  0.2785  0.1460  0.1514  0.2376  0.2376  0.2534  0.1755  0.2350  0.2350  0.1874
  0.1874  0.1851  0.2049  0.2049  0.2192  0.2141  0.2141  0.2079

  free energy =  -0.197143148416E+04  energy without entropy=  -0.197164803829E+04


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




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5081: real time    0.1438
    SETDIJ:  cpu time    0.3348: real time    0.0846
     EDDAV:  cpu time  122.8599: real time   31.0478
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6205: real time    0.4052
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  125.4775: real time   31.7200

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3656879E-04  (-0.1323415E-03)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7039366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4222
  1.3233  1.1738  1.1738  0.9774  0.9045  0.9045  0.7470  0.7470  0.6874  0.6874
  0.4931  0.4931  0.5120  0.5120  0.3823  0.3525  0.0880  0.0919  0.1072  0.1072
  0.2515  0.2515  0.1469  0.1542  0.1629  0.2582  0.2473  0.2473  0.2311  0.2311
  0.1856  0.1856  0.1865  0.2074  0.2074  0.2189  0.2189  0.2088  0.2010

  free energy =  -0.197143152073E+04  energy without entropy=  -0.197164808243E+04


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




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4000: real time    0.1051
    SETDIJ:  cpu time    0.3298: real time    0.0832
     EDDAV:  cpu time   86.9043: real time   22.0495
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   87.6504: real time   22.2419

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4340062E-04  (-0.4030443E-04)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7039366 magnetization 

  free energy =  -0.197143147733E+04  energy without entropy=  -0.197164815949E+04


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




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


    CHARGE:  cpu time    1.6201: real time    0.4050
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6792: real time    2.1707
    FORCOR:  cpu time    1.0488: real time    0.2620
    FORHAR:  cpu time    0.6066: real time    0.1516
    MIXING:  cpu time    0.1474: real time    0.0369
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.43147733 eV

  energy  without entropy=    -1971.64815949  energy(sigma->0) =    -1971.50370472
 
 d Force =-0.9159648E-01[-0.219E+00, 0.356E-01]  d Energy =-0.9207298E-01 0.476E-03
 d Force =-0.1914524E+01[-0.128E+02, 0.892E+01]  d Ewald  =-0.1910794E+01-0.373E-02


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


    POTLOK:  cpu time    1.0625: real time    0.2745


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


scaling velocities: factor=    1.0017
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0144: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.431477  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.062277 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.2270: real time   10.8891
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   14.1021: real time    3.5277
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  654.4337: real time  166.7663


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1018: real time    0.2771
    SETDIJ:  cpu time    1.4586: real time    0.3858
     EDDAV:  cpu time  122.8106: real time   31.0425
       DOS:  cpu time    0.0403: real time    0.0102
    CHARGE:  cpu time    1.5599: real time    0.3901
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  127.0191: real time   32.1177

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1268093E+00  (-0.1871247E-01)
 number of electron    3072.0000461 magnetization 
 augmentation part      927.7233726 magnetization 

  free energy =  -0.197130471139E+04  energy without entropy=  -0.197152768844E+04


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1102
    SETDIJ:  cpu time    0.3280: real time    0.0822
     EDDAV:  cpu time  126.9892: real time   32.0840
       DOS:  cpu time    0.0163: real time    0.0041
    CHARGE:  cpu time    1.6366: real time    0.4092
    MIXING:  cpu time    0.1248: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.5053: real time   32.7213

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1905489E-01  (-0.1977058E-01)
 number of electron    3072.0000461 magnetization 
 augmentation part      927.7140110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4284
  1.3610  1.1654  1.1654  0.8297  0.8297  0.8861  0.8861  0.8270  0.5554  0.5554
  0.5768  0.5768  0.4078  0.4078  0.0856  0.1013  0.1155  0.2979  0.2709  0.1485
  0.1486  0.2530  0.2530  0.2452  0.2394  0.1752  0.1811  0.1922  0.1922  0.2205
  0.2205  0.1987  0.2072  0.2072  0.2233  0.2150

  free energy =  -0.197132376627E+04  energy without entropy=  -0.197154710795E+04


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4013: real time    0.1059
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  127.7547: real time   33.1257
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6273: real time    0.4069
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  130.2533: real time   33.7562

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.4879885E-03  (-0.1208863E-02)
 number of electron    3072.0000461 magnetization 
 augmentation part      927.7124322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4294
  1.3583  1.1859  1.1859  0.8724  0.8724  0.9111  0.9111  0.7111  0.5683  0.5683
  0.6042  0.6042  0.4296  0.4296  0.3327  0.0859  0.0993  0.1155  0.3058  0.1376
  0.1509  0.2626  0.2626  0.1689  0.2461  0.2425  0.1840  0.1928  0.1928  0.2326
  0.2026  0.2026  0.2001  0.2001  0.2211  0.2211  0.2145

  free energy =  -0.197132327829E+04  energy without entropy=  -0.197154657971E+04


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




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4346: real time    0.1157
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  131.6407: real time   33.2491
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6294: real time    0.4078
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  134.1807: real time   33.8917

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.5208288E-04  (-0.2329692E-03)
 number of electron    3072.0000461 magnetization 
 augmentation part      927.7090686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4267
  1.3091  1.1996  1.1996  0.9109  0.9109  0.9421  0.9421  0.6517  0.6517  0.6029
  0.6029  0.5719  0.4459  0.4459  0.3291  0.0851  0.3070  0.0997  0.1151  0.1151
  0.1388  0.2635  0.2635  0.1569  0.2482  0.2426  0.2320  0.2320  0.1934  0.1934
  0.1813  0.1936  0.1952  0.1952  0.2055  0.2055  0.2212  0.2150

  free energy =  -0.197132333037E+04  energy without entropy=  -0.197154647577E+04


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




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3980: real time    0.1038
    SETDIJ:  cpu time    0.3361: real time    0.0849
     EDDAV:  cpu time   90.0872: real time   22.8477
       DOS:  cpu time    0.0194: real time    0.0051
    CHARGE:  cpu time    1.6190: real time    0.4048
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time   92.5973: real time   23.4808

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1132600E-03  (-0.7019781E-04)
 number of electron    3072.0000461 magnetization 
 augmentation part      927.7101352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4273
  1.3199  1.1775  1.1775  0.9918  0.9918  0.8872  0.8872  0.6737  0.6737  0.6415
  0.5989  0.5989  0.4588  0.4588  0.3560  0.0850  0.0935  0.1106  0.1134  0.2855
  0.2855  0.1387  0.1545  0.2608  0.2608  0.2507  0.2299  0.2299  0.2389  0.2389
  0.1765  0.1871  0.1871  0.2203  0.2093  0.2093  0.2112  0.1958  0.1995

  free energy =  -0.197132321711E+04  energy without entropy=  -0.197154639283E+04


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




--------------------------------------- Iteration     65(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4021: real time    0.1045
    SETDIJ:  cpu time    0.3319: real time    0.0836
     EDDAV:  cpu time   73.2283: real time   18.6273
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   73.9794: real time   18.8196

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1045002E-04  (-0.2058598E-04)
 number of electron    3072.0000461 magnetization 
 augmentation part      927.7101352 magnetization 

  free energy =  -0.197132320666E+04  energy without entropy=  -0.197154648663E+04


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




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


    CHARGE:  cpu time    1.6149: real time    0.4040
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6302: real time    2.1585
    FORCOR:  cpu time    1.0583: real time    0.2653
    FORHAR:  cpu time    0.6057: real time    0.1516
    MIXING:  cpu time    0.1442: real time    0.0362
    OFIELD:  cpu time    0.0003: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.32320666 eV

  energy  without entropy=    -1971.54648663  energy(sigma->0) =    -1971.39763332
 
 d Force =-0.1093727E+00[-0.236E+00, 0.168E-01]  d Energy =-0.1082707E+00-0.110E-02
 d Force =-0.2337888E+01[-0.132E+02, 0.851E+01]  d Ewald  =-0.2334357E+01-0.353E-02


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


    POTLOK:  cpu time    1.0629: real time    0.2750


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


scaling velocities: factor=    1.0021
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0215: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.323207  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.954006 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.6922: real time   10.8815
    FEWALD:  cpu time    0.1491: real time    0.0378
    ORTHCH:  cpu time   14.1146: real time    3.5301
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time  754.9849: real time  192.8859


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6993: real time    0.1766
    SETDIJ:  cpu time    1.3746: real time    0.3441
     EDDAV:  cpu time  121.8831: real time   30.8133
       DOS:  cpu time    0.4983: real time    0.1246
    CHARGE:  cpu time    1.5781: real time    0.3946
    MIXING:  cpu time    0.0469: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  126.0828: real time   31.8657

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1408994E+00  (-0.1867509E-01)
 number of electron    3072.0000825 magnetization 
 augmentation part      927.7163020 magnetization 

  free energy =  -0.197118231767E+04  energy without entropy=  -0.197141196302E+04


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4065: real time    0.1065
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  125.4620: real time   31.7004
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6355: real time    0.4077
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  127.9707: real time   32.3317

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1944666E-01  (-0.1949898E-01)
 number of electron    3072.0000825 magnetization 
 augmentation part      927.7118214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4291
  1.4743  1.3649  0.9961  0.9961  0.7922  0.7922  0.8670  0.8104  0.8104  0.5350
  0.5350  0.4584  0.3653  0.3121  0.3121  0.0890  0.0901  0.1096  0.1146  0.2829
  0.1449  0.1556  0.2540  0.2456  0.2456  0.2375  0.2375  0.1809  0.1809  0.1933
  0.1933  0.2235  0.2235  0.2061  0.2061  0.2134

  free energy =  -0.197120176432E+04  energy without entropy=  -0.197143218008E+04


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3910: real time    0.1030
    SETDIJ:  cpu time    0.3354: real time    0.0847
     EDDAV:  cpu time  121.4603: real time   30.7017
       DOS:  cpu time    0.0160: real time    0.0045
    CHARGE:  cpu time    1.6311: real time    0.4060
    MIXING:  cpu time    0.1274: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  123.9613: real time   31.3319

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5869741E-03  (-0.1093950E-02)
 number of electron    3072.0000825 magnetization 
 augmentation part      927.7129871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4327
  1.5155  1.3572  1.0107  1.0107  0.7938  0.7938  0.8673  0.7995  0.7995  0.5959
  0.5227  0.5227  0.4639  0.3594  0.3070  0.3070  0.0889  0.0889  0.1093  0.1153
  0.2844  0.1451  0.2530  0.2530  0.1561  0.2417  0.2351  0.1783  0.1856  0.1856
  0.2235  0.2235  0.1914  0.1991  0.2058  0.2058  0.2157

  free energy =  -0.197120117735E+04  energy without entropy=  -0.197143074232E+04


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




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3896: real time    0.1041
    SETDIJ:  cpu time    0.3332: real time    0.0838
     EDDAV:  cpu time  125.8438: real time   31.7937
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6393: real time    0.4099
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  128.3556: real time   32.4290

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3327476E-04  (-0.1457987E-03)
 number of electron    3072.0000825 magnetization 
 augmentation part      927.7112701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  1.5086  1.3675  1.0089  1.0089  0.8088  0.8088  0.8733  0.8038  0.8038  0.6261
  0.5127  0.5127  0.4828  0.3587  0.2992  0.2992  0.0831  0.0898  0.2963  0.1042
  0.1144  0.1344  0.2605  0.2605  0.1521  0.2465  0.2465  0.2254  0.2254  0.1802
  0.1872  0.1872  0.1889  0.2217  0.2101  0.2101  0.2024  0.2024

  free energy =  -0.197120121062E+04  energy without entropy=  -0.197143099972E+04


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




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3982: real time    0.1040
    SETDIJ:  cpu time    0.3297: real time    0.0828
     EDDAV:  cpu time   80.2996: real time   20.3988
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   81.0438: real time   20.5898

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4686014E-04  (-0.2319706E-04)
 number of electron    3072.0000825 magnetization 
 augmentation part      927.7112701 magnetization 

  free energy =  -0.197120116376E+04  energy without entropy=  -0.197143088828E+04


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




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


    CHARGE:  cpu time    1.5980: real time    0.3998
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6317: real time    2.1590
    FORCOR:  cpu time    1.0571: real time    0.2650
    FORHAR:  cpu time    0.6359: real time    0.1593
    MIXING:  cpu time    0.1337: real time    0.0335
    OFIELD:  cpu time    0.0014: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.20116376 eV

  energy  without entropy=    -1971.43088828  energy(sigma->0) =    -1971.27773860
 
 d Force =-0.1227502E+00[-0.248E+00, 0.245E-02]  d Energy =-0.1220429E+00-0.707E-03
 d Force =-0.2632697E+01[-0.135E+02, 0.822E+01]  d Ewald  =-0.2629307E+01-0.339E-02


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


    POTLOK:  cpu time    1.0516: real time    0.2706


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


scaling velocities: factor=    1.0023
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0144: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.201164  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.831964 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.1855: real time   10.8605
    FEWALD:  cpu time    0.1499: real time    0.0380
    ORTHCH:  cpu time   13.9463: real time    3.4878
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  654.1818: real time  166.5796


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4290: real time    0.3646
    SETDIJ:  cpu time    0.7350: real time    0.1839
     EDDAV:  cpu time  124.1222: real time   31.3674
       DOS:  cpu time    0.3426: real time    0.1300
    CHARGE:  cpu time    1.5624: real time    0.3929
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  128.2414: real time   32.4514

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.1493282E+00  (-0.1853406E-01)
 number of electron    3072.0000978 magnetization 
 augmentation part      927.7083679 magnetization 

  free energy =  -0.197105188242E+04  energy without entropy=  -0.197128872437E+04


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3853: real time    0.1044
    SETDIJ:  cpu time    0.3334: real time    0.0822
     EDDAV:  cpu time  122.1774: real time   30.8775
       DOS:  cpu time    0.0164: real time    0.0041
    CHARGE:  cpu time    1.6117: real time    0.4030
    MIXING:  cpu time    0.1416: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time  124.6639: real time   31.5078

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1838605E-01  (-0.1909440E-01)
 number of electron    3072.0000979 magnetization 
 augmentation part      927.7087890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  1.5318  1.2995  0.9126  0.9126  0.9552  0.9552  0.8121  0.6364  0.6364  0.6386
  0.6386  0.5332  0.3381  0.3144  0.3144  0.0884  0.1001  0.1074  0.1185  0.2986
  0.2772  0.1562  0.1562  0.2501  0.2348  0.2348  0.2348  0.1821  0.2236  0.1985
  0.1985  0.2104  0.2104  0.1969  0.1969

  free energy =  -0.197107026848E+04  energy without entropy=  -0.197130656750E+04


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3857: real time    0.1022
    SETDIJ:  cpu time    0.3511: real time    0.0851
     EDDAV:  cpu time  124.9070: real time   31.5648
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6350: real time    0.4089
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  127.4214: real time   32.1964

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1469642E-03  (-0.9072407E-03)
 number of electron    3072.0000978 magnetization 
 augmentation part      927.7056812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4406
  1.5824  1.3057  0.9623  0.9623  0.9107  0.9107  0.8140  0.6842  0.6842  0.6244
  0.6244  0.5347  0.4827  0.3155  0.3155  0.3346  0.0888  0.1002  0.1075  0.1169
  0.2865  0.1560  0.1560  0.2477  0.2412  0.2412  0.2345  0.2239  0.2239  0.1889
  0.1889  0.1988  0.1988  0.1958  0.2088  0.2088

  free energy =  -0.197107012151E+04  energy without entropy=  -0.197130685706E+04


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3951: real time    0.1056
    SETDIJ:  cpu time    0.3354: real time    0.0848
     EDDAV:  cpu time  124.4180: real time   31.4386
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6280: real time    0.4071
    MIXING:  cpu time    0.1277: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  126.9207: real time   32.0722

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2678146E-04  (-0.1285895E-03)
 number of electron    3072.0000978 magnetization 
 augmentation part      927.7076507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4369
  1.5900  1.3114  0.9670  0.9670  0.9183  0.9183  0.8159  0.7128  0.7128  0.6211
  0.6211  0.5352  0.4679  0.3201  0.3201  0.3360  0.0923  0.0923  0.1077  0.1157
  0.2719  0.2503  0.2503  0.1503  0.1503  0.2407  0.2341  0.2289  0.2289  0.2228
  0.1875  0.1936  0.1936  0.2007  0.2007  0.2086  0.2086

  free energy =  -0.197107009473E+04  energy without entropy=  -0.197130670530E+04


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




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5004: real time    0.1422
    SETDIJ:  cpu time    0.3332: real time    0.0840
     EDDAV:  cpu time   77.8296: real time   19.7863
       DOS:  cpu time    0.0167: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   78.6801: real time   20.0168

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3602717E-04  (-0.1781757E-04)
 number of electron    3072.0000978 magnetization 
 augmentation part      927.7076507 magnetization 

  free energy =  -0.197107005870E+04  energy without entropy=  -0.197130673574E+04


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




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


    CHARGE:  cpu time    1.5989: real time    0.3997
    FORLOC:  cpu time    0.5493: real time    0.1374
    FORNL :  cpu time    8.6573: real time    2.1649
    FORCOR:  cpu time    1.0528: real time    0.2638
    FORHAR:  cpu time    0.6057: real time    0.1514
    MIXING:  cpu time    0.1288: real time    0.0322
    OFIELD:  cpu time    0.0013: real time    0.0003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.07005870 eV

  energy  without entropy=    -1971.30673574  energy(sigma->0) =    -1971.14895105
 
 d Force =-0.1310109E+00[-0.255E+00,-0.697E-02]  d Energy =-0.1311051E+00 0.942E-04
 d Force =-0.2753220E+01[-0.136E+02, 0.809E+01]  d Ewald  =-0.2749990E+01-0.323E-02


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


    POTLOK:  cpu time    1.0780: real time    0.2794


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


scaling velocities: factor=    1.0025
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0338: real time    0.0114

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.070059  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.700858 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.7620: real time   10.9639
    FEWALD:  cpu time    0.1495: real time    0.0379
    ORTHCH:  cpu time   13.6561: real time    3.4185
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  653.0715: real time  166.3373


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0613: real time    0.2672
    SETDIJ:  cpu time    1.2054: real time    0.3020
     EDDAV:  cpu time  131.2417: real time   33.2010
       DOS:  cpu time    0.3780: real time    0.0946
    CHARGE:  cpu time    1.9006: real time    0.4752
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  135.8368: real time   34.3525

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1526372E+00  (-0.1951289E-01)
 number of electron    3072.0001012 magnetization 
 augmentation part      927.6980830 magnetization 

  free energy =  -0.197091745752E+04  energy without entropy=  -0.197116125176E+04


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3974: real time    0.1054
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  123.9573: real time   31.3231
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6375: real time    0.4095
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  126.4726: real time   31.9582

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1834930E-01  (-0.1924130E-01)
 number of electron    3072.0001012 magnetization 
 augmentation part      927.7013735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4454
  1.5894  1.3098  1.0140  1.0140  0.9281  0.9281  0.8371  0.7122  0.7122  0.5982
  0.5982  0.6151  0.6151  0.5498  0.3222  0.3222  0.3258  0.3258  0.0885  0.0971
  0.1082  0.1144  0.2784  0.2784  0.1536  0.1536  0.2500  0.2377  0.2377  0.2302
  0.1955  0.1955  0.1872  0.1911  0.2235  0.2019  0.2053  0.2145  0.2109

  free energy =  -0.197093580683E+04  energy without entropy=  -0.197117923056E+04


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3967: real time    0.1035
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  124.6692: real time   31.5028
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6155: real time    0.4039
    MIXING:  cpu time    0.1479: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  127.1721: real time   32.1331

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.9173207E-04  (-0.6616667E-03)
 number of electron    3072.0001012 magnetization 
 augmentation part      927.7047854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4507
  1.6103  1.3419  0.9785  0.9785  0.8585  0.8585  0.7551  0.7551  0.6644  0.6644
  0.5562  0.5562  0.4749  0.3497  0.3132  0.3132  0.0929  0.1114  0.1139  0.2789
  0.2789  0.1494  0.1494  0.2477  0.1828  0.2347  0.2347  0.2229  0.2229  0.1924
  0.2100  0.2100  0.2003  0.2072  0.2072

  free energy =  -0.197093589856E+04  energy without entropy=  -0.197117972663E+04


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1060
    SETDIJ:  cpu time    0.3327: real time    0.0840
     EDDAV:  cpu time  122.8299: real time   31.0456
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6342: real time    0.4086
    MIXING:  cpu time    0.1227: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  125.3362: real time   31.6795

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.9638042E-04  (-0.1476724E-03)
 number of electron    3072.0001012 magnetization 
 augmentation part      927.7070489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4499
  1.6445  1.4016  0.9817  0.9817  0.8600  0.8600  0.7676  0.7676  0.6785  0.6785
  0.5623  0.5623  0.4391  0.3557  0.3557  0.0925  0.1104  0.1142  0.1476  0.1476
  0.2967  0.2893  0.2622  0.2622  0.1830  0.2477  0.2363  0.2363  0.1923  0.2232
  0.2232  0.2021  0.2021  0.2132  0.2078  0.2078

  free energy =  -0.197093599494E+04  energy without entropy=  -0.197117972215E+04


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




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3661: real time    0.0958
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time   96.4038: real time   24.4310
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   97.1117: real time   24.6123

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.9394513E-04  (-0.7324689E-04)
 number of electron    3072.0001012 magnetization 
 augmentation part      927.7070489 magnetization 

  free energy =  -0.197093590099E+04  energy without entropy=  -0.197117952663E+04


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




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


    CHARGE:  cpu time    1.5960: real time    0.3997
    FORLOC:  cpu time    0.5534: real time    0.1376
    FORNL :  cpu time    8.6295: real time    2.1582
    FORCOR:  cpu time    1.0523: real time    0.2633
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1245: real time    0.0311
    OFIELD:  cpu time    0.0015: real time    0.0004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.93590099 eV

  energy  without entropy=    -1971.17952663  energy(sigma->0) =    -1971.01710954
 
 d Force =-0.1337567E+00[-0.256E+00,-0.111E-01]  d Energy =-0.1341577E+00 0.401E-03
 d Force =-0.2684162E+01[-0.135E+02, 0.816E+01]  d Ewald  =-0.2681026E+01-0.314E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0386: real time    0.2662


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0211: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.935901  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.566701 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.5726: real time   10.8844
    FEWALD:  cpu time    0.1511: real time    0.0384
    ORTHCH:  cpu time   13.9774: real time    3.4983
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  678.7491: real time  172.7035


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7109: real time    0.1780
    SETDIJ:  cpu time    1.3172: real time    0.3294
     EDDAV:  cpu time  124.8686: real time   31.6222
       DOS:  cpu time    0.4082: real time    0.1181
    CHARGE:  cpu time    1.5666: real time    0.3941
    MIXING:  cpu time    0.0464: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  128.9207: real time   32.6544

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1508628E+00  (-0.2075229E-01)
 number of electron    3072.0000997 magnetization 
 augmentation part      927.7158226 magnetization 

  free energy =  -0.197078513211E+04  energy without entropy=  -0.197103669363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4958: real time    0.1401
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time  126.9117: real time   32.0680
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6137: real time    0.4035
    MIXING:  cpu time    0.1331: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  129.4988: real time   32.7313

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2320473E-01  (-0.2124256E-01)
 number of electron    3072.0000998 magnetization 
 augmentation part      927.7190897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4520
  1.6754  1.6181  0.9997  0.9997  0.7907  0.7907  0.8280  0.8280  0.7667  0.7667
  0.5716  0.5716  0.4504  0.4504  0.3890  0.0879  0.1116  0.1116  0.2809  0.2809
  0.2888  0.2888  0.1426  0.1426  0.1606  0.1792  0.2478  0.2388  0.2388  0.1862
  0.1929  0.2023  0.2023  0.2086  0.2086  0.2293  0.2225  0.2240

  free energy =  -0.197080833684E+04  energy without entropy=  -0.197105824168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3972: real time    0.1036
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  129.3444: real time   32.6749
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6423: real time    0.4093
    MIXING:  cpu time    0.1363: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  131.8622: real time   33.3077

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.3751909E-02  (-0.2792708E-02)
 number of electron    3072.0000998 magnetization 
 augmentation part      927.7146252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4480
  1.7300  1.6002  1.0004  1.0004  0.7986  0.7986  0.8249  0.8249  0.7663  0.7663
  0.5804  0.5804  0.4537  0.4537  0.4017  0.0860  0.0897  0.1118  0.1118  0.3034
  0.3034  0.2773  0.2773  0.1489  0.1489  0.2607  0.1832  0.1832  0.1961  0.2012
  0.2012  0.2445  0.2083  0.2083  0.2401  0.2211  0.2211  0.2312  0.2312

  free energy =  -0.197080458493E+04  energy without entropy=  -0.197105532967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3982: real time    0.1037
    SETDIJ:  cpu time    0.3263: real time    0.0818
     EDDAV:  cpu time  126.0966: real time   31.8618
       DOS:  cpu time    0.0186: real time    0.0048
    CHARGE:  cpu time    1.6231: real time    0.4059
    MIXING:  cpu time    0.1484: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  128.6115: real time   32.4953

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3557099E-03  (-0.4658208E-03)
 number of electron    3072.0000998 magnetization 
 augmentation part      927.7105856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4525
  1.7144  1.4218  1.0151  1.0151  0.8921  0.8921  0.6329  0.6329  0.6736  0.6736
  0.5654  0.5044  0.4298  0.4298  0.0814  0.0907  0.1201  0.3204  0.2893  0.2893
  0.2992  0.1423  0.1472  0.1818  0.1818  0.2555  0.2378  0.2346  0.2346  0.2202
  0.1970  0.2027  0.2027  0.2064  0.2090

  free energy =  -0.197080422922E+04  energy without entropy=  -0.197105547564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4248: real time    0.1111
    SETDIJ:  cpu time    0.3310: real time    0.0833
     EDDAV:  cpu time  121.4884: real time   30.7045
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6305: real time    0.4077
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  124.0159: real time   31.3420

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5981070E-05  (-0.1275776E-03)
 number of electron    3072.0000998 magnetization 
 augmentation part      927.7120695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4487
  1.7076  1.4189  1.0247  1.0247  0.8943  0.8943  0.6406  0.6406  0.6969  0.6969
  0.5434  0.4875  0.4875  0.3892  0.3892  0.0781  0.0916  0.1127  0.2830  0.2830
  0.1348  0.2819  0.1579  0.1579  0.2560  0.2482  0.2482  0.1811  0.2311  0.2311
  0.2219  0.2097  0.2063  0.2063  0.1952  0.2023

  free energy =  -0.197080423520E+04  energy without entropy=  -0.197105554852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1064
    SETDIJ:  cpu time    0.3275: real time    0.0822
     EDDAV:  cpu time   86.7159: real time   22.0005
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   87.4649: real time   22.1930

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.6305828E-04  (-0.4539984E-04)
 number of electron    3072.0000998 magnetization 
 augmentation part      927.7120695 magnetization 

  free energy =  -0.197080417215E+04  energy without entropy=  -0.197105537007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6052: real time    0.4013
    FORLOC:  cpu time    0.5482: real time    0.1370
    FORNL :  cpu time    8.6459: real time    2.1623
    FORCOR:  cpu time    1.0549: real time    0.2641
    FORHAR:  cpu time    0.6091: real time    0.1524
    MIXING:  cpu time    0.1249: real time    0.0312
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.80417215 eV

  energy  without entropy=    -1971.05537007  energy(sigma->0) =    -1970.88790479
 
 d Force =-0.1319707E+00[-0.255E+00,-0.935E-02]  d Energy =-0.1317288E+00-0.242E-03
 d Force =-0.2399021E+01[-0.132E+02, 0.843E+01]  d Ewald  =-0.2395948E+01-0.307E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0577: real time    0.2723


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0365: real time    0.0125

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.804172  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.434972 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4352: real time   10.9193
    FEWALD:  cpu time    0.1506: real time    0.0383
    ORTHCH:  cpu time   13.9627: real time    3.4924
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  797.8363: real time  202.9230


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0401: real time    0.2619
    SETDIJ:  cpu time    1.6289: real time    0.4408
     EDDAV:  cpu time  126.5751: real time   32.0168
       DOS:  cpu time    0.2538: real time    0.0914
    CHARGE:  cpu time    1.6207: real time    0.4074
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  131.1675: real time   33.2305

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1446292E+00  (-0.2149795E-01)
 number of electron    3072.0001048 magnetization 
 augmentation part      927.7217959 magnetization 

  free energy =  -0.197065960604E+04  energy without entropy=  -0.197091841290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4180: real time    0.1134
    SETDIJ:  cpu time    0.3311: real time    0.0834
     EDDAV:  cpu time  127.0319: real time   32.0944
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6174: real time    0.4044
    MIXING:  cpu time    0.1343: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.5498: real time   32.7335

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2138228E-01  (-0.2158169E-01)
 number of electron    3072.0001047 magnetization 
 augmentation part      927.7143076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4457
  1.7181  1.4385  1.0196  1.0196  0.9201  0.9201  0.7384  0.7384  0.6482  0.6482
  0.6081  0.5035  0.5035  0.4130  0.4130  0.0777  0.0931  0.3048  0.3048  0.1146
  0.1344  0.2791  0.1485  0.1636  0.1636  0.2553  0.2553  0.2532  0.2385  0.2385
  0.1876  0.2211  0.2211  0.2121  0.2107  0.2049  0.2049  0.2005

  free energy =  -0.197068098832E+04  energy without entropy=  -0.197094011811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4281: real time    0.1124
    SETDIJ:  cpu time    0.3291: real time    0.0829
     EDDAV:  cpu time  125.9685: real time   31.8268
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6422: real time    0.4106
    MIXING:  cpu time    0.1388: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  128.5229: real time   32.4714

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.5648934E-03  (-0.8913967E-03)
 number of electron    3072.0001048 magnetization 
 augmentation part      927.7128910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4471
  1.7202  1.4340  1.0191  1.0191  0.9303  0.9303  0.7318  0.7318  0.6255  0.6255
  0.6695  0.5686  0.5686  0.4290  0.4290  0.3424  0.0779  0.3093  0.3093  0.0936
  0.1141  0.2788  0.1323  0.1493  0.1548  0.1548  0.2529  0.2529  0.2535  0.2392
  0.2392  0.1862  0.1944  0.2077  0.2077  0.2139  0.2139  0.2119  0.2129

  free energy =  -0.197068042343E+04  energy without entropy=  -0.197093969124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4049: real time    0.1056
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  122.6803: real time   31.0097
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6194: real time    0.4049
    MIXING:  cpu time    0.1497: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  125.1992: real time   31.6442

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1543644E-04  (-0.1240627E-03)
 number of electron    3072.0001047 magnetization 
 augmentation part      927.7131961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4343
  1.5523  1.3047  0.9311  0.9311  0.6610  0.6610  0.7713  0.7713  0.7423  0.7423
  0.5668  0.5668  0.3898  0.3061  0.3061  0.0789  0.0974  0.2804  0.2804  0.2785
  0.2785  0.1357  0.1357  0.1466  0.1570  0.1793  0.2452  0.2330  0.2330  0.1887
  0.2173  0.2173  0.1975  0.2051  0.2120

  free energy =  -0.197068043886E+04  energy without entropy=  -0.197093960403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1050
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time   93.6324: real time   23.7355
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   94.3788: real time   23.9263

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.7373863E-05  (-0.5679771E-04)
 number of electron    3072.0001047 magnetization 
 augmentation part      927.7131961 magnetization 

  free energy =  -0.197068044624E+04  energy without entropy=  -0.197093970813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6137: real time    0.4034
    FORLOC:  cpu time    0.5457: real time    0.1371
    FORNL :  cpu time    8.6424: real time    2.1605
    FORCOR:  cpu time    1.0489: real time    0.2627
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1205: real time    0.0301
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.68044624 eV

  energy  without entropy=    -1970.93970813  energy(sigma->0) =    -1970.76686687
 
 d Force =-0.1241461E+00[-0.244E+00,-0.430E-02]  d Energy =-0.1237259E+00-0.420E-03
 d Force =-0.1891789E+01[-0.127E+02, 0.893E+01]  d Ewald  =-0.1888738E+01-0.305E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0434: real time    0.2672


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0472: real time    0.0176

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.680446  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.311246 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6334: real time   10.9077
    FEWALD:  cpu time    0.1569: real time    0.0383
    ORTHCH:  cpu time   14.2058: real time    3.5711
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time  676.0015: real time  172.0898


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0741: real time    0.2704
    SETDIJ:  cpu time    1.2553: real time    0.3155
     EDDAV:  cpu time  126.4002: real time   31.9339
       DOS:  cpu time    0.3885: real time    0.1297
    CHARGE:  cpu time    1.5573: real time    0.3916
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  130.7239: real time   33.0533

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1278434E+00  (-0.1761461E-01)
 number of electron    3072.0001090 magnetization 
 augmentation part      927.7134820 magnetization 

  free energy =  -0.197055259549E+04  energy without entropy=  -0.197082023253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4379: real time    0.1178
    SETDIJ:  cpu time    0.3432: real time    0.0875
     EDDAV:  cpu time  127.3833: real time   32.1833
       DOS:  cpu time    0.0163: real time    0.0041
    CHARGE:  cpu time    1.6345: real time    0.4087
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.9437: real time   32.8335

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1709661E-01  (-0.1765675E-01)
 number of electron    3072.0001090 magnetization 
 augmentation part      927.7180548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4308
  1.5537  1.3094  0.9402  0.9402  0.7123  0.7123  0.7813  0.7813  0.7542  0.7542
  0.5610  0.5610  0.3911  0.3500  0.3500  0.0790  0.0976  0.2981  0.2981  0.1327
  0.1327  0.1461  0.1593  0.2660  0.2660  0.2527  0.2347  0.2347  0.1796  0.1881
  0.2407  0.2359  0.2211  0.2125  0.2068  0.2043  0.1990

  free energy =  -0.197056969211E+04  energy without entropy=  -0.197083714378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3971: real time    0.1065
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  121.6213: real time   30.7367
       DOS:  cpu time    0.0246: real time    0.0068
    CHARGE:  cpu time    1.6226: real time    0.4057
    MIXING:  cpu time    0.1317: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  124.1233: real time   31.3702

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3634730E-03  (-0.8058484E-03)
 number of electron    3072.0001090 magnetization 
 augmentation part      927.7192980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4392
  1.5590  1.3100  0.9527  0.9527  0.9259  0.9259  0.7711  0.7711  0.7351  0.7351
  0.5952  0.5108  0.5108  0.3918  0.0784  0.0978  0.3298  0.3019  0.3019  0.1312
  0.1312  0.2615  0.2615  0.2723  0.1459  0.1581  0.1723  0.1820  0.2498  0.2385
  0.2385  0.2361  0.2147  0.2147  0.1967  0.2049  0.2132  0.2087

  free energy =  -0.197056932863E+04  energy without entropy=  -0.197083680310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3955: real time    0.1041
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time  123.0583: real time   31.1058
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6368: real time    0.4093
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  125.5699: real time   31.7392

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2601300E-05  (-0.1223871E-03)
 number of electron    3072.0001090 magnetization 
 augmentation part      927.7185307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  1.5542  1.3150  0.9711  0.9711  0.9398  0.9398  0.8193  0.8193  0.7406  0.7406
  0.6124  0.5074  0.5074  0.3947  0.3629  0.0781  0.0979  0.3067  0.3067  0.1318
  0.1318  0.2630  0.2630  0.2772  0.2772  0.1467  0.1591  0.1664  0.2434  0.2380
  0.2380  0.1822  0.2158  0.2158  0.1970  0.2156  0.2156  0.2047  0.2089

  free energy =  -0.197056932603E+04  energy without entropy=  -0.197083685212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4046: real time    0.1056
    SETDIJ:  cpu time    0.3587: real time    0.0926
     EDDAV:  cpu time   89.4436: real time   22.6862
       DOS:  cpu time    0.0162: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   90.2230: real time   22.8885

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.3353291E-04  (-0.3751501E-04)
 number of electron    3072.0001090 magnetization 
 augmentation part      927.7185307 magnetization 

  free energy =  -0.197056929250E+04  energy without entropy=  -0.197083683088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6142: real time    0.4036
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6863: real time    2.1728
    FORCOR:  cpu time    1.0477: real time    0.2616
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1466: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.56929250 eV

  energy  without entropy=    -1970.83683088  energy(sigma->0) =    -1970.65847196
 
 d Force =-0.1112530E+00[-0.232E+00, 0.910E-02]  d Energy =-0.1111537E+00-0.993E-04
 d Force =-0.1168830E+01[-0.120E+02, 0.964E+01]  d Ewald  =-0.1165742E+01-0.309E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0482: real time    0.2699


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0019: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.569292  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.200092 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5213: real time   10.9675
    FEWALD:  cpu time    0.1489: real time    0.0378
    ORTHCH:  cpu time   14.0318: real time    3.5114
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  667.8205: real time  170.0523


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8127: real time    0.2051
    SETDIJ:  cpu time    1.0680: real time    0.2673
     EDDAV:  cpu time  119.4944: real time   30.2754
       DOS:  cpu time    0.7465: real time    0.2118
    CHARGE:  cpu time    1.6388: real time    0.4120
    MIXING:  cpu time    0.0450: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  123.8078: real time   31.3835

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1116613E+00  (-0.1711419E-01)
 number of electron    3072.0001068 magnetization 
 augmentation part      927.7278097 magnetization 

  free energy =  -0.197045766478E+04  energy without entropy=  -0.197073366156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3971: real time    0.1066
    SETDIJ:  cpu time    0.3297: real time    0.0830
     EDDAV:  cpu time  124.9110: real time   31.5614
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6139: real time    0.4035
    MIXING:  cpu time    0.1247: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  127.3937: real time   32.1900

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1887144E-01  (-0.1817063E-01)
 number of electron    3072.0001069 magnetization 
 augmentation part      927.7177646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4362
  1.4915  0.9762  0.9762  0.8810  0.8810  0.8369  0.8369  0.8500  0.8500  0.7540
  0.5356  0.5356  0.4614  0.3212  0.3212  0.0816  0.1008  0.2684  0.2684  0.1264
  0.2795  0.1511  0.1511  0.1596  0.2526  0.2379  0.2379  0.2393  0.2157  0.2157
  0.2234  0.1829  0.1912  0.2049  0.2049  0.2025

  free energy =  -0.197047653622E+04  energy without entropy=  -0.197075167012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4052: real time    0.1057
    SETDIJ:  cpu time    0.3264: real time    0.0818
     EDDAV:  cpu time  126.4465: real time   31.9447
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6357: real time    0.4091
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  128.9596: real time   32.5777

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2446386E-02  (-0.1820058E-02)
 number of electron    3072.0001068 magnetization 
 augmentation part      927.7257044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4358
  1.4948  0.9903  0.9903  0.9144  0.9144  0.8646  0.8646  0.8094  0.8094  0.7515
  0.5413  0.5413  0.4591  0.3680  0.0808  0.3241  0.3241  0.0987  0.1127  0.2684
  0.2684  0.2800  0.1453  0.1499  0.1587  0.2512  0.2377  0.2377  0.2390  0.1823
  0.2136  0.2136  0.2220  0.1923  0.2049  0.2049  0.1997

  free energy =  -0.197047408983E+04  energy without entropy=  -0.197075013651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3899: real time    0.1041
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  128.2740: real time   32.4041
       DOS:  cpu time    0.0162: real time    0.0044
    CHARGE:  cpu time    1.6224: real time    0.4051
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  130.7614: real time   33.0326

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.2624333E-04  (-0.2556493E-03)
 number of electron    3072.0001069 magnetization 
 augmentation part      927.7244289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4363
  1.4963  0.9909  0.9909  1.0102  0.8662  0.8662  0.9165  0.8133  0.8133  0.7106
  0.5439  0.5439  0.5733  0.4558  0.0807  0.3118  0.3118  0.0986  0.1121  0.2654
  0.2654  0.1416  0.2775  0.1529  0.1566  0.2299  0.2299  0.2488  0.2384  0.2384
  0.2391  0.1782  0.1907  0.2001  0.2001  0.2091  0.2091  0.2016

  free energy =  -0.197047411608E+04  energy without entropy=  -0.197075002964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4062: real time    0.1070
    SETDIJ:  cpu time    0.3274: real time    0.0822
     EDDAV:  cpu time   92.6507: real time   23.4839
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   93.4012: real time   23.6773

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.3760686E-04  (-0.4835465E-04)
 number of electron    3072.0001069 magnetization 
 augmentation part      927.7244289 magnetization 

  free energy =  -0.197047407847E+04  energy without entropy=  -0.197074997364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6166: real time    0.4042
    FORLOC:  cpu time    0.5508: real time    0.1378
    FORNL :  cpu time    8.6126: real time    2.1533
    FORCOR:  cpu time    1.0446: real time    0.2614
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1336: real time    0.0334
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.47407847 eV

  energy  without entropy=    -1970.74997364  energy(sigma->0) =    -1970.56604353
 
 d Force =-0.9574246E-01[-0.215E+00, 0.240E-01]  d Energy =-0.9521403E-01-0.528E-03
 d Force =-0.2555622E+00[-0.111E+02, 0.105E+02]  d Ewald  =-0.2524478E+00-0.311E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0559: real time    0.2722


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0351: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.474078  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.104878 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7194: real time   10.8924
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   13.9356: real time    3.4850
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  671.4992: real time  170.9094


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0898: real time    0.2949
    SETDIJ:  cpu time    1.2002: real time    0.3009
     EDDAV:  cpu time  121.7728: real time   30.8197
       DOS:  cpu time    0.5068: real time    0.1268
    CHARGE:  cpu time    1.7256: real time    0.4315
    MIXING:  cpu time    0.0476: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  126.3454: real time   31.9863

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.9669505E-01  (-0.1866244E-01)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7307810 magnetization 

  free energy =  -0.197037742103E+04  energy without entropy=  -0.197066142994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4225: real time    0.1117
    SETDIJ:  cpu time    0.3291: real time    0.0825
     EDDAV:  cpu time  123.9903: real time   31.3384
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6226: real time    0.4085
    MIXING:  cpu time    0.1589: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  126.5411: real time   31.9826

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1832642E-01  (-0.1895040E-01)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7285996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4328
  1.4783  1.0431  1.0431  0.9887  0.8353  0.8353  0.8196  0.8196  0.6303  0.6303
  0.5033  0.5033  0.3802  0.3802  0.3288  0.0808  0.0915  0.1093  0.2585  0.2585
  0.1473  0.1538  0.1538  0.2769  0.2673  0.1791  0.2439  0.2439  0.2299  0.2299
  0.1964  0.1964  0.2034  0.2034  0.2056

  free energy =  -0.197039574745E+04  energy without entropy=  -0.197067938585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4447: real time    0.1178
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  124.4257: real time   31.4388
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6186: real time    0.4047
    MIXING:  cpu time    0.1277: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  126.9707: real time   32.0833

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2128916E-03  (-0.6173782E-03)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7283550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4329
  1.5193  1.0410  1.0410  0.9656  0.8613  0.8613  0.8171  0.8171  0.6746  0.6746
  0.5012  0.5012  0.4244  0.4244  0.0801  0.3252  0.0922  0.1079  0.2649  0.2649
  0.2794  0.2677  0.1387  0.1530  0.1530  0.2439  0.2439  0.1769  0.2298  0.2298
  0.2089  0.2089  0.1906  0.1978  0.1978  0.2058

  free energy =  -0.197039596034E+04  energy without entropy=  -0.197068010371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7039: real time    0.2087
    SETDIJ:  cpu time    0.3418: real time    0.0870
     EDDAV:  cpu time  123.1300: real time   31.1282
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6316: real time    0.4080
    MIXING:  cpu time    0.1274: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  125.9416: real time   31.8647

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.9606907E-04  (-0.1474780E-03)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7300958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4364
  1.5814  1.0175  1.0175  1.0137  1.0137  0.7965  0.7965  0.8054  0.7314  0.7314
  0.4794  0.4794  0.4961  0.4961  0.0807  0.0912  0.3193  0.1064  0.2706  0.2706
  0.1371  0.1444  0.1524  0.2848  0.2763  0.1785  0.2431  0.2431  0.2374  0.2315
  0.1912  0.1977  0.1977  0.2088  0.2088  0.2071  0.2126

  free energy =  -0.197039586427E+04  energy without entropy=  -0.197067978633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1059
    SETDIJ:  cpu time    0.3388: real time    0.0853
     EDDAV:  cpu time   85.1173: real time   21.6042
       DOS:  cpu time    0.0156: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   85.8781: real time   21.7992

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4583196E-04  (-0.3809561E-04)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7300958 magnetization 

  free energy =  -0.197039581844E+04  energy without entropy=  -0.197067971662E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6040: real time    0.4010
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6444: real time    2.1620
    FORCOR:  cpu time    1.0478: real time    0.2617
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.39581844 eV

  energy  without entropy=    -1970.67971662  energy(sigma->0) =    -1970.49045116
 
 d Force =-0.7940839E-01[-0.201E+00, 0.418E-01]  d Energy =-0.7826003E-01-0.115E-02
 d Force = 0.8160138E+00[-0.997E+01, 0.116E+02]  d Ewald  = 0.8192790E+00-0.327E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0421: real time    0.2673


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.395818  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.026618 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5286: real time   10.9254
    FEWALD:  cpu time    0.1566: real time    0.0406
    ORTHCH:  cpu time   13.9967: real time    3.4995
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  658.6393: real time  167.7792


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5874: real time    0.3986
    SETDIJ:  cpu time    1.0769: real time    0.2694
     EDDAV:  cpu time  120.2097: real time   30.4243
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.8027: real time    0.4511
    MIXING:  cpu time    0.0475: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  124.7425: real time   31.5623

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.7831009E-01  (-0.1910166E-01)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.7381967 magnetization 

  free energy =  -0.197031755418E+04  energy without entropy=  -0.197060864342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6092: real time    0.1623
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  124.9177: real time   31.5685
       DOS:  cpu time    0.0215: real time    0.0058
    CHARGE:  cpu time    1.6155: real time    0.4042
    MIXING:  cpu time    0.1407: real time    0.0354
    --------------------------------------------
      LOOP:  cpu time  127.6364: real time   32.2574

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1817763E-01  (-0.1853289E-01)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.7361543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4478
  1.6246  1.1266  1.1266  1.0865  1.0865  0.8282  0.8006  0.8006  0.7415  0.7415
  0.6127  0.6127  0.5608  0.4490  0.0791  0.0900  0.3385  0.3385  0.1083  0.1287
  0.3070  0.2738  0.2738  0.1510  0.1510  0.2694  0.1691  0.2445  0.2445  0.2475
  0.1907  0.1907  0.1937  0.2065  0.2065  0.2275  0.2190  0.2063  0.2096

  free energy =  -0.197033573182E+04  energy without entropy=  -0.197062691020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5774: real time    0.1665
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  124.6333: real time   31.4929
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6336: real time    0.4084
    MIXING:  cpu time    0.1488: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  127.3327: real time   32.1899

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4151408E-03  (-0.9013744E-03)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.7310398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4381
  1.5714  1.0524  1.0524  1.0165  1.0165  0.7483  0.7014  0.7014  0.6486  0.6486
  0.5354  0.5354  0.5204  0.3714  0.0841  0.1081  0.1390  0.1390  0.2848  0.2637
  0.2637  0.1680  0.1680  0.2496  0.2496  0.2422  0.2000  0.2000  0.2276  0.1898
  0.1987  0.1987  0.2216  0.2126  0.2059

  free energy =  -0.197033531668E+04  energy without entropy=  -0.197062642564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4499: real time    0.1155
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  122.8207: real time   31.0433
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6241: real time    0.4060
    MIXING:  cpu time    0.1222: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  125.3602: real time   31.6814

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.7634994E-04  (-0.1650198E-03)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.7293585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4347
  1.5894  1.0674  1.0674  1.0081  1.0081  0.7428  0.6997  0.6997  0.6525  0.6525
  0.5375  0.5375  0.5606  0.3754  0.0842  0.1063  0.1358  0.1358  0.2853  0.2659
  0.2659  0.2263  0.2263  0.1696  0.1696  0.1728  0.2491  0.2491  0.2427  0.1907
  0.2003  0.2066  0.2066  0.2248  0.2177  0.2177

  free energy =  -0.197033539303E+04  energy without entropy=  -0.197062676074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3911: real time    0.1032
    SETDIJ:  cpu time    0.3690: real time    0.0940
     EDDAV:  cpu time   93.7477: real time   23.7655
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   94.5242: real time   23.9669

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.5240447E-04  (-0.8353408E-04)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.7293585 magnetization 

  free energy =  -0.197033534062E+04  energy without entropy=  -0.197062678176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6224: real time    0.4056
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6510: real time    2.1641
    FORCOR:  cpu time    1.0478: real time    0.2617
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1256: real time    0.0315
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.33534062 eV

  energy  without entropy=    -1970.62678176  energy(sigma->0) =    -1970.43248767
 
 d Force =-0.6131514E-01[-0.181E+00, 0.583E-01]  d Energy =-0.6047782E-01-0.837E-03
 d Force = 0.2035445E+01[-0.874E+01, 0.128E+02]  d Ewald  = 0.2038780E+01-0.334E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0691: real time    0.2761


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0441: real time    0.0163

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.335341  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.966140 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3409: real time   10.8845
    FEWALD:  cpu time    0.1513: real time    0.0385
    ORTHCH:  cpu time   14.0601: real time    3.5161
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  666.9659: real time  169.8224


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4240: real time    0.1112
    SETDIJ:  cpu time    0.9610: real time    0.2425
     EDDAV:  cpu time  124.4002: real time   31.4312
       DOS:  cpu time    0.3517: real time    0.0880
    CHARGE:  cpu time    1.5905: real time    0.3976
    MIXING:  cpu time    0.0461: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  127.7794: real time   32.2840

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.6046571E-01  (-0.1939670E-01)
 number of electron    3071.9999708 magnetization 
 augmentation part      927.7215328 magnetization 

  free energy =  -0.197027492732E+04  energy without entropy=  -0.197057234426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4056: real time    0.1071
    SETDIJ:  cpu time    0.3348: real time    0.0844
     EDDAV:  cpu time  123.8489: real time   31.2969
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6255: real time    0.4064
    MIXING:  cpu time    0.1345: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  126.3625: real time   31.9317

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1916647E-01  (-0.1990448E-01)
 number of electron    3071.9999708 magnetization 
 augmentation part      927.7223612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4287
  1.5992  1.0974  1.0974  1.0169  1.0169  0.8273  0.6885  0.6822  0.6822  0.6317
  0.6317  0.5342  0.5342  0.3924  0.0830  0.1032  0.2485  0.2485  0.2740  0.2740
  0.1300  0.1300  0.2819  0.1502  0.2503  0.2503  0.1693  0.1693  0.1766  0.2436
  0.1910  0.1968  0.2250  0.2236  0.2106  0.2106  0.2090  0.2090

  free energy =  -0.197029409378E+04  energy without entropy=  -0.197059204435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5712: real time    0.1640
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  123.3777: real time   31.1755
       DOS:  cpu time    0.0162: real time    0.0041
    CHARGE:  cpu time    1.6326: real time    0.4083
    MIXING:  cpu time    0.1366: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  126.0610: real time   31.8679

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8847438E-03  (-0.1308532E-02)
 number of electron    3071.9999709 magnetization 
 augmentation part      927.7248655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4315
  1.6143  1.1623  1.1623  0.9932  0.9932  0.8951  0.7308  0.6813  0.6813  0.6080
  0.6080  0.5325  0.5325  0.4367  0.3726  0.0825  0.1042  0.2819  0.2529  0.2529
  0.2666  0.2666  0.1243  0.1313  0.1420  0.1564  0.1705  0.1705  0.2527  0.2527
  0.2435  0.1916  0.1970  0.2101  0.2101  0.2056  0.2107  0.2255  0.2242

  free energy =  -0.197029320904E+04  energy without entropy=  -0.197059105323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4017: real time    0.1045
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  132.6099: real time   33.4896
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6404: real time    0.4102
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  135.1442: real time   34.1276

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.6864121E-04  (-0.2062171E-03)
 number of electron    3071.9999708 magnetization 
 augmentation part      927.7270488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4089
  1.5448  1.3202  0.9832  0.9832  0.8540  0.6614  0.6614  0.6772  0.6772  0.4153
  0.4153  0.4142  0.0827  0.3186  0.3186  0.1027  0.1253  0.1363  0.2598  0.2598
  0.1466  0.2617  0.1790  0.1790  0.2455  0.2309  0.2309  0.2326  0.1750  0.1853
  0.1919  0.2212  0.2001  0.2100  0.2100

  free energy =  -0.197029327768E+04  energy without entropy=  -0.197059061835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4092: real time    0.1065
    SETDIJ:  cpu time    0.3351: real time    0.0847
     EDDAV:  cpu time  102.2774: real time   25.9027
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  103.0388: real time   26.0983

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.3683846E-05  (-0.6943119E-04)
 number of electron    3071.9999708 magnetization 
 augmentation part      927.7270488 magnetization 

  free energy =  -0.197029327400E+04  energy without entropy=  -0.197059083344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6125: real time    0.4004
    FORLOC:  cpu time    0.5501: real time    0.1376
    FORNL :  cpu time    8.6060: real time    2.1524
    FORCOR:  cpu time    1.0482: real time    0.2618
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1210: real time    0.0303
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.29327400 eV

  energy  without entropy=    -1970.59083344  energy(sigma->0) =    -1970.39246048
 
 d Force =-0.4205705E-01[-0.163E+00, 0.791E-01]  d Energy =-0.4206663E-01 0.958E-05
 d Force = 0.3375225E+01[-0.740E+01, 0.142E+02]  d Ewald  = 0.3378574E+01-0.335E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1268: real time    0.3010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0099: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.293274  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.924074 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5925: real time   10.8966
    FEWALD:  cpu time    0.1500: real time    0.0380
    ORTHCH:  cpu time   13.6486: real time    3.4138
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  685.3166: real time  174.3318


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0220: real time    0.2573
    SETDIJ:  cpu time    1.1459: real time    0.2874
     EDDAV:  cpu time  126.0094: real time   31.8340
       DOS:  cpu time    0.4481: real time    0.1665
    CHARGE:  cpu time    1.5636: real time    0.3933
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  130.2377: real time   32.9508

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.4141194E-01  (-0.1843886E-01)
 number of electron    3071.9999403 magnetization 
 augmentation part      927.7289737 magnetization 

  free energy =  -0.197025186574E+04  energy without entropy=  -0.197055511261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4984: real time    0.1407
    SETDIJ:  cpu time    0.3385: real time    0.0858
     EDDAV:  cpu time  125.0799: real time   31.6080
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6200: real time    0.4051
    MIXING:  cpu time    0.1293: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.6827: real time   32.2762

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1762202E-01  (-0.1807853E-01)
 number of electron    3071.9999403 magnetization 
 augmentation part      927.7311870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4067
  1.5378  1.3140  0.9882  0.9882  0.8606  0.7132  0.7132  0.6659  0.6659  0.4346
  0.4346  0.4435  0.4435  0.0824  0.1001  0.2764  0.2764  0.1332  0.1332  0.1448
  0.1700  0.1700  0.2557  0.2557  0.2640  0.2408  0.2408  0.1845  0.1845  0.2412
  0.2344  0.1924  0.2001  0.2099  0.2099  0.2232  0.2223

  free energy =  -0.197026948777E+04  energy without entropy=  -0.197057192834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8113: real time   41.0254
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  122.1897: real time   30.8825
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6393: real time    0.4073
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  125.1150: real time   72.4342

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1991690E-03  (-0.6351512E-03)
 number of electron    3071.9999403 magnetization 
 augmentation part      927.7322255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4144
  1.5373  1.3167  0.9990  0.9990  0.8753  0.7929  0.7929  0.7015  0.7015  0.5523
  0.4400  0.4400  0.4483  0.0824  0.1003  0.3073  0.3073  0.1326  0.1326  0.1448
  0.1720  0.1720  0.2632  0.2632  0.2639  0.2373  0.2373  0.1844  0.1844  0.2432
  0.1924  0.2359  0.2003  0.2121  0.2121  0.2268  0.2231  0.2190

  free energy =  -0.197026928860E+04  energy without entropy=  -0.197057227645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4180: real time    0.1100
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  119.7528: real time   30.2695
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  120.5133: real time   30.4653

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3018265E-04  (-0.8750056E-04)
 number of electron    3071.9999403 magnetization 
 augmentation part      927.7322255 magnetization 

  free energy =  -0.197026925841E+04  energy without entropy=  -0.197057213790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5992: real time    0.3998
    FORLOC:  cpu time    0.5470: real time    0.1372
    FORNL :  cpu time    8.6165: real time    2.1547
    FORCOR:  cpu time    1.0479: real time    0.2616
    FORHAR:  cpu time    0.6073: real time    0.1518
    MIXING:  cpu time    0.1357: real time    0.0339
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.26925841 eV

  energy  without entropy=    -1970.57213790  energy(sigma->0) =    -1970.37021824
 
 d Force =-0.2460738E-01[-0.147E+00, 0.978E-01]  d Energy =-0.2401558E-01-0.592E-03
 d Force = 0.4806640E+01[-0.597E+01, 0.156E+02]  d Ewald  = 0.4810006E+01-0.337E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0474: real time    0.2688


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.269258  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.900058 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2357: real time   10.8862
    FEWALD:  cpu time    0.1564: real time    0.0390
    ORTHCH:  cpu time   13.9829: real time    3.4972
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  570.6898: real time  186.2567


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6997: real time    0.1786
    SETDIJ:  cpu time    0.7336: real time    0.1819
     EDDAV:  cpu time  123.0004: real time   31.1008
       DOS:  cpu time    0.0510: real time    0.0128
    CHARGE:  cpu time    1.5746: real time    0.3937
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  126.1092: real time   31.8804

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.2166641E-01  (-0.1681492E-01)
 number of electron    3071.9999345 magnetization 
 augmentation part      927.7429172 magnetization 

  free energy =  -0.197024762218E+04  energy without entropy=  -0.197055402852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4053: real time    0.1057
    SETDIJ:  cpu time    0.3281: real time    0.0823
     EDDAV:  cpu time  125.1611: real time   31.6226
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6191: real time    0.4049
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  127.6800: real time   32.2572

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1604586E-01  (-0.1638682E-01)
 number of electron    3071.9999346 magnetization 
 augmentation part      927.7372578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4028
  1.5184  1.1935  0.8897  0.8897  0.9310  0.7574  0.7574  0.5109  0.5109  0.5109
  0.4230  0.4230  0.3409  0.0840  0.1016  0.2912  0.2912  0.1236  0.1444  0.1582
  0.1582  0.2490  0.2490  0.2541  0.2541  0.2469  0.1784  0.1870  0.1870  0.2359
  0.1930  0.2217  0.2189  0.2070  0.2070

  free energy =  -0.197026366805E+04  energy without entropy=  -0.197057038644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4336: real time    0.1150
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  120.9874: real time   30.5818
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6310: real time    0.4079
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  123.5191: real time   31.2216

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2174563E-03  (-0.7285366E-03)
 number of electron    3071.9999345 magnetization 
 augmentation part      927.7339179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  1.6040  1.1516  0.8899  0.8899  0.9005  0.8106  0.8106  0.5832  0.5832  0.4971
  0.4167  0.4167  0.3894  0.3422  0.0839  0.1020  0.1171  0.2679  0.2679  0.2690
  0.1457  0.1568  0.1568  0.2373  0.2373  0.1781  0.1855  0.1855  0.2470  0.2366
  0.2366  0.1931  0.2057  0.2057  0.2213  0.2142

  free energy =  -0.197026345059E+04  energy without entropy=  -0.197057028862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4059: real time    0.1062
    SETDIJ:  cpu time    0.3400: real time    0.0857
     EDDAV:  cpu time  121.3461: real time   30.6740
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6187: real time    0.4047
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  123.8560: real time   31.3070

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6954616E-04  (-0.1290431E-03)
 number of electron    3071.9999345 magnetization 
 augmentation part      927.7332927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4088
  1.6207  1.1170  0.9298  0.9298  0.9004  0.8263  0.8263  0.6514  0.6514  0.5004
  0.4116  0.4116  0.3751  0.3751  0.0842  0.1026  0.3037  0.1175  0.2577  0.2577
  0.2701  0.1427  0.1566  0.1566  0.2238  0.2238  0.2471  0.1847  0.1847  0.1822
  0.2393  0.1920  0.2079  0.2079  0.2141  0.2226  0.2195

  free energy =  -0.197026338105E+04  energy without entropy=  -0.197057015630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4027: real time    0.1052
    SETDIJ:  cpu time    0.3492: real time    0.0895
     EDDAV:  cpu time   81.3754: real time   20.6606
       DOS:  cpu time    0.0160: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   82.1414: real time   20.8596

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.5621422E-04  (-0.2673098E-04)
 number of electron    3071.9999345 magnetization 
 augmentation part      927.7332927 magnetization 

  free energy =  -0.197026332483E+04  energy without entropy=  -0.197057019849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6137: real time    0.4029
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6192: real time    2.1568
    FORCOR:  cpu time    1.0489: real time    0.2621
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1296: real time    0.0324
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.26332483 eV

  energy  without entropy=    -1970.57019849  energy(sigma->0) =    -1970.36561605
 
 d Force =-0.6604494E-02[-0.128E+00, 0.115E+00]  d Energy =-0.5933583E-02-0.671E-03
 d Force = 0.6300005E+01[-0.447E+01, 0.171E+02]  d Ewald  = 0.6303363E+01-0.336E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0482: real time    0.2690


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0076: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.263325  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.894125 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2644: real time   10.8818
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.9266: real time    3.4828
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  649.7649: real time  165.4762


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1679: real time    0.2938
    SETDIJ:  cpu time    1.5704: real time    0.3967
     EDDAV:  cpu time  120.1420: real time   30.4304
       DOS:  cpu time    0.5232: real time    0.1300
    CHARGE:  cpu time    1.5786: real time    0.3947
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  125.0309: real time   31.6578

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.3993471E-02  (-0.1665065E-01)
 number of electron    3071.9999498 magnetization 
 augmentation part      927.7347499 magnetization 

  free energy =  -0.197025938757E+04  energy without entropy=  -0.197056944823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1065
    SETDIJ:  cpu time    0.3274: real time    0.0818
     EDDAV:  cpu time  124.0983: real time   31.3658
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6354: real time    0.4092
    MIXING:  cpu time    0.4954: real time    0.1537
    --------------------------------------------
      LOOP:  cpu time  126.9809: real time   32.1217

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1638580E-01  (-0.1667786E-01)
 number of electron    3071.9999498 magnetization 
 augmentation part      927.7358366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4246
  1.5824  1.2469  1.0221  1.0221  0.9823  0.8666  0.8666  0.7334  0.7334  0.5672
  0.4735  0.4735  0.4254  0.4254  0.3516  0.0828  0.1030  0.1125  0.2686  0.2686
  0.2746  0.1516  0.1516  0.1481  0.2392  0.2392  0.2444  0.2444  0.1752  0.1845
  0.1845  0.1922  0.2335  0.2292  0.2009  0.2214  0.2084  0.2121  0.2149

  free energy =  -0.197027577337E+04  energy without entropy=  -0.197058584210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8264: real time    1.9213
    SETDIJ:  cpu time    0.3326: real time    0.0839
     EDDAV:  cpu time  122.6587: real time   30.9999
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6163: real time    0.4041
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.6005: real time   33.4510

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1337608E-03  (-0.6608808E-03)
 number of electron    3071.9999498 magnetization 
 augmentation part      927.7379414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4114
  1.5201  0.9975  0.9975  0.7937  0.7937  0.8011  0.8011  0.7359  0.5455  0.4984
  0.4984  0.4224  0.4224  0.1073  0.1170  0.3063  0.2543  0.2543  0.1498  0.1549
  0.1654  0.1814  0.1814  0.2576  0.2576  0.1943  0.1943  0.2380  0.2296  0.2296
  0.2114  0.2189  0.2189  0.2291  0.2208

  free energy =  -0.197027563961E+04  energy without entropy=  -0.197058560318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4132: real time    0.1076
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  120.1614: real time   30.3775
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  120.9175: real time   30.5711

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1766742E-04  (-0.8856621E-04)
 number of electron    3071.9999498 magnetization 
 augmentation part      927.7379414 magnetization 

  free energy =  -0.197027565728E+04  energy without entropy=  -0.197058570574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6181: real time    0.4046
    FORLOC:  cpu time    0.5493: real time    0.1374
    FORNL :  cpu time    8.6639: real time    2.1668
    FORCOR:  cpu time    1.0426: real time    0.2604
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1217: real time    0.0304
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.27565728 eV

  energy  without entropy=    -1970.58570574  energy(sigma->0) =    -1970.37900677
 
 d Force = 0.1179996E-01[-0.111E+00, 0.134E+00]  d Energy = 0.1233244E-01-0.532E-03
 d Force = 0.7843909E+01[-0.293E+01, 0.186E+02]  d Ewald  = 0.7847151E+01-0.324E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0505: real time    0.2701


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0148: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.275657  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.906457 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.7305: real time   10.9009
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9872: real time    3.4981
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  565.9881: real time  145.9074


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3146: real time    0.3304
    SETDIJ:  cpu time    1.1749: real time    0.2942
     EDDAV:  cpu time  115.0266: real time   29.0887
       DOS:  cpu time    0.5082: real time    0.2246
    CHARGE:  cpu time    1.5565: real time    0.3913
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  119.6296: real time   30.3414

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1729661E-01  (-0.1416857E-01)
 number of electron    3071.9999828 magnetization 
 augmentation part      927.7497016 magnetization 

  free energy =  -0.197029293621E+04  energy without entropy=  -0.197060604860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4030: real time    0.1056
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  123.9045: real time   31.3142
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6335: real time    0.4085
    MIXING:  cpu time    0.1293: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  126.4146: real time   31.9470

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1356340E-01  (-0.1381274E-01)
 number of electron    3071.9999828 magnetization 
 augmentation part      927.7472578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4047
  1.5501  1.0261  1.0261  0.7853  0.7853  0.7932  0.7932  0.6500  0.6500  0.4173
  0.4173  0.4611  0.4611  0.3918  0.1075  0.1167  0.2575  0.2575  0.2751  0.2751
  0.1505  0.1520  0.1632  0.1809  0.1809  0.1905  0.2225  0.2225  0.2028  0.2028
  0.2468  0.2416  0.2316  0.2316  0.2228  0.2228  0.2114

  free energy =  -0.197030649961E+04  energy without entropy=  -0.197061927748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4964: real time    0.1408
    SETDIJ:  cpu time    0.3330: real time    0.0841
     EDDAV:  cpu time  124.6625: real time   31.5043
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6179: real time    0.4045
    MIXING:  cpu time    0.1307: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time  127.2574: real time   32.1706

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3205806E-03  (-0.6832551E-03)
 number of electron    3071.9999828 magnetization 
 augmentation part      927.7509660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4085
  1.5505  1.0503  1.0503  0.8194  0.8194  0.7814  0.7814  0.6717  0.6022  0.6022
  0.5148  0.5148  0.4140  0.4140  0.1028  0.1169  0.1473  0.1473  0.2547  0.2547
  0.2775  0.1518  0.2635  0.2635  0.1720  0.1801  0.1801  0.2462  0.1961  0.2100
  0.2100  0.2369  0.2238  0.2238  0.2191  0.2191  0.2250  0.2127

  free energy =  -0.197030617903E+04  energy without entropy=  -0.197061923336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4028: real time    0.1051
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  122.8838: real time   31.0568
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6311: real time    0.4078
    MIXING:  cpu time    0.1385: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  125.4006: real time   31.6907

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.6730901E-05  (-0.1232394E-03)
 number of electron    3071.9999829 magnetization 
 augmentation part      927.7493634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4101
  1.5494  1.0517  1.0517  0.7716  0.7716  0.8344  0.8344  0.7060  0.7060  0.6957
  0.5136  0.5136  0.4185  0.4185  0.1007  0.1185  0.1460  0.1460  0.2741  0.2741
  0.2760  0.2533  0.2533  0.1518  0.1702  0.2249  0.2249  0.1795  0.1795  0.1910
  0.2011  0.2011  0.2444  0.2374  0.2319  0.2194  0.2194  0.2241  0.2133

  free energy =  -0.197030618576E+04  energy without entropy=  -0.197061945022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4008: real time    0.1049
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time   82.7445: real time   21.0120
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   83.4913: real time   21.2039

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.5001854E-04  (-0.3586094E-04)
 number of electron    3071.9999829 magnetization 
 augmentation part      927.7493634 magnetization 

  free energy =  -0.197030613574E+04  energy without entropy=  -0.197061904740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6043: real time    0.4011
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6235: real time    2.1566
    FORCOR:  cpu time    1.0529: real time    0.2637
    FORHAR:  cpu time    0.6067: real time    0.1518
    MIXING:  cpu time    0.1440: real time    0.0361
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.30613574 eV

  energy  without entropy=    -1970.61904740  energy(sigma->0) =    -1970.41043963
 
 d Force = 0.2957584E-01[-0.927E-01, 0.152E+00]  d Energy = 0.3047847E-01-0.903E-03
 d Force = 0.9408011E+01[-0.137E+01, 0.202E+02]  d Ewald  = 0.9411157E+01-0.315E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0532: real time    0.2700


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.306136  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.936936 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4706: real time   10.9117
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0489: real time    3.5135
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  649.0142: real time  165.3756


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8498: real time    0.2143
    SETDIJ:  cpu time    1.0472: real time    0.2625
     EDDAV:  cpu time  113.9997: real time   28.8304
       DOS:  cpu time    0.3688: real time    0.1136
    CHARGE:  cpu time    1.6072: real time    0.4041
    MIXING:  cpu time    0.0449: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  117.9211: real time   29.8370

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.3419101E-01  (-0.1517470E-01)
 number of electron    3072.0000383 magnetization 
 augmentation part      927.7680216 magnetization 

  free energy =  -0.197034037677E+04  energy without entropy=  -0.197065624582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1065
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  125.1682: real time   31.6291
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6242: real time    0.4054
    MIXING:  cpu time    0.1245: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  127.6654: real time   32.2580

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1801332E-01  (-0.1644340E-01)
 number of electron    3072.0000383 magnetization 
 augmentation part      927.7644528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4132
  1.3490  1.0516  1.0516  0.8952  0.8952  0.8686  0.8686  0.6000  0.6000  0.5949
  0.4710  0.3743  0.3743  0.3835  0.3261  0.0989  0.1294  0.1294  0.1473  0.2471
  0.2471  0.1806  0.1806  0.2580  0.1828  0.1828  0.1911  0.1911  0.2399  0.2399
  0.2065  0.2104  0.2175  0.2267  0.2267  0.2368

  free energy =  -0.197035839009E+04  energy without entropy=  -0.197067671477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4062: real time    0.1064
    SETDIJ:  cpu time    0.3572: real time    0.0920
     EDDAV:  cpu time  125.0150: real time   31.5926
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6336: real time    0.4085
    MIXING:  cpu time    0.1280: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  127.5570: real time   32.2358

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3205327E-02  (-0.2021686E-02)
 number of electron    3072.0000383 magnetization 
 augmentation part      927.7580247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4156
  1.3465  1.0625  1.0625  0.9307  0.9307  0.8645  0.8645  0.6060  0.6060  0.5805
  0.5290  0.3998  0.3998  0.3970  0.3252  0.3252  0.0982  0.1222  0.1222  0.2492
  0.2492  0.1491  0.2557  0.1807  0.1807  0.1673  0.2400  0.2400  0.1812  0.1885
  0.1951  0.2363  0.2302  0.2247  0.2065  0.2155  0.2134

  free energy =  -0.197035518477E+04  energy without entropy=  -0.197067123476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3928: real time    0.1049
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  131.8693: real time   33.3093
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6166: real time    0.4043
    MIXING:  cpu time    0.1339: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  134.3561: real time   33.9380

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.9833247E-04  (-0.2530358E-03)
 number of electron    3072.0000383 magnetization 
 augmentation part      927.7577712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4187
  1.3548  1.0901  1.0901  0.9613  0.9613  0.8686  0.8686  0.6289  0.6289  0.6020
  0.6020  0.4206  0.4206  0.3979  0.3394  0.3394  0.0983  0.1215  0.1215  0.1503
  0.1635  0.1635  0.2495  0.2495  0.1893  0.1893  0.2571  0.1862  0.1894  0.1944
  0.2402  0.2402  0.2071  0.2147  0.2250  0.2250  0.2310  0.2310

  free energy =  -0.197035528310E+04  energy without entropy=  -0.197067176028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4024: real time    0.1049
    SETDIJ:  cpu time    0.3311: real time    0.0835
     EDDAV:  cpu time   96.0763: real time   24.3455
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   96.8270: real time   24.5383

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.4386384E-04  (-0.6088350E-04)
 number of electron    3072.0000383 magnetization 
 augmentation part      927.7577712 magnetization 

  free energy =  -0.197035523923E+04  energy without entropy=  -0.197067141585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6177: real time    0.4045
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6171: real time    2.1548
    FORCOR:  cpu time    1.0519: real time    0.2636
    FORHAR:  cpu time    0.5959: real time    0.1519
    MIXING:  cpu time    0.1290: real time    0.0330
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.35523923 eV

  energy  without entropy=    -1970.67141585  energy(sigma->0) =    -1970.46063144
 
 d Force = 0.4826775E-01[-0.736E-01, 0.170E+00]  d Energy = 0.4910349E-01-0.836E-03
 d Force = 0.1096488E+02[ 0.181E+00, 0.217E+02]  d Ewald  = 0.1096792E+02-0.304E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0409: real time    0.2666


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0553: real time    0.0188

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.355239  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.986039 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.1495: real time   10.8722
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.6466: real time    3.4124
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
     LOOP+:  cpu time  670.4436: real time  170.6948


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1740: real time    0.2952
    SETDIJ:  cpu time    1.0254: real time    0.2565
     EDDAV:  cpu time  115.3934: real time   29.1840
       DOS:  cpu time    0.4120: real time    0.2022
    CHARGE:  cpu time    1.5500: real time    0.3898
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  119.6046: real time   30.3402

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.5439048E-01  (-0.1430125E-01)
 number of electron    3072.0000828 magnetization 
 augmentation part      927.7595361 magnetization 

  free energy =  -0.197040967358E+04  energy without entropy=  -0.197073056698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4034: real time    0.1068
    SETDIJ:  cpu time    0.3334: real time    0.0828
     EDDAV:  cpu time  123.8413: real time   31.2941
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6388: real time    0.4078
    MIXING:  cpu time    0.1511: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  126.3839: real time   31.9337

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1398081E-01  (-0.1459823E-01)
 number of electron    3072.0000828 magnetization 
 augmentation part      927.7562797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4133
  1.3659  0.9693  0.9693  0.9355  0.9355  0.9695  0.6614  0.6614  0.5091  0.5091
  0.4806  0.4806  0.3896  0.3674  0.2997  0.2997  0.1074  0.1316  0.1316  0.1440
  0.2347  0.2347  0.1542  0.1707  0.1912  0.1932  0.1932  0.2098  0.2098  0.2051
  0.2404  0.2378  0.2191  0.2290  0.2252

  free energy =  -0.197042365439E+04  energy without entropy=  -0.197074480063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3946: real time    0.1043
    SETDIJ:  cpu time    0.3324: real time    0.0838
     EDDAV:  cpu time  124.7402: real time   31.5271
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6166: real time    0.4042
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  127.2257: real time   32.1549

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2398189E-03  (-0.7078117E-03)
 number of electron    3072.0000828 magnetization 
 augmentation part      927.7596764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4153
  1.3755  0.9720  0.9720  0.9438  0.9438  0.9686  0.6802  0.6802  0.5376  0.5376
  0.5107  0.5107  0.3538  0.3538  0.3709  0.3709  0.1048  0.1327  0.1327  0.1418
  0.1537  0.2302  0.2302  0.1758  0.1904  0.1904  0.1929  0.1929  0.2119  0.2119
  0.2095  0.2406  0.2379  0.2315  0.2315  0.2246

  free energy =  -0.197042341457E+04  energy without entropy=  -0.197074357678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4011: real time    0.1058
    SETDIJ:  cpu time    0.3316: real time    0.0835
     EDDAV:  cpu time  122.6888: real time   31.0074
       DOS:  cpu time    0.0181: real time    0.0047
    CHARGE:  cpu time    1.6285: real time    0.4072
    MIXING:  cpu time    0.1289: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  125.1968: real time   31.6407

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7933704E-05  (-0.1294219E-03)
 number of electron    3072.0000828 magnetization 
 augmentation part      927.7608555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4193
  1.3976  1.0971  1.0971  0.9191  0.9191  0.9142  0.6844  0.6844  0.6175  0.6175
  0.5012  0.5012  0.3620  0.3620  0.3640  0.3640  0.1094  0.1302  0.1302  0.1501
  0.1501  0.1624  0.2299  0.2299  0.2364  0.2364  0.2404  0.2404  0.1818  0.2187
  0.2187  0.1933  0.1933  0.1996  0.2092  0.2261  0.2235

  free energy =  -0.197042340663E+04  energy without entropy=  -0.197074420768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1057
    SETDIJ:  cpu time    0.3295: real time    0.0828
     EDDAV:  cpu time   82.5065: real time   20.9500
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   83.2549: real time   21.1428

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4918186E-04  (-0.2940068E-04)
 number of electron    3072.0000828 magnetization 
 augmentation part      927.7608555 magnetization 

  free energy =  -0.197042335745E+04  energy without entropy=  -0.197074381525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6074: real time    0.4018
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6249: real time    2.1574
    FORCOR:  cpu time    1.0347: real time    0.2614
    FORHAR:  cpu time    0.6077: real time    0.1519
    MIXING:  cpu time    0.1304: real time    0.0325
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.42335745 eV

  energy  without entropy=    -1970.74381525  energy(sigma->0) =    -1970.53017672
 
 d Force = 0.6784228E-01[-0.538E-01, 0.189E+00]  d Energy = 0.6811822E-01-0.276E-03
 d Force = 0.1250649E+02[ 0.171E+01, 0.233E+02]  d Ewald  = 0.1250941E+02-0.292E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0299: real time    0.2632


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0227: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.423357  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.054157 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3978: real time   10.9114
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   13.9404: real time    3.4860
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  648.6135: real time  165.2798


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3800: real time    0.0968
    SETDIJ:  cpu time    1.2436: real time    0.3110
     EDDAV:  cpu time  117.6537: real time   29.7794
       DOS:  cpu time    0.0047: real time    0.0050
    CHARGE:  cpu time    1.5589: real time    0.3922
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  120.8902: real time   30.5968

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.7416807E-01  (-0.1468336E-01)
 number of electron    3072.0000806 magnetization 
 augmentation part      927.7633183 magnetization 

  free energy =  -0.197049757471E+04  energy without entropy=  -0.197082377929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3935: real time    0.1040
    SETDIJ:  cpu time    0.3300: real time    0.0829
     EDDAV:  cpu time  125.6160: real time   31.7353
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6196: real time    0.4049
    MIXING:  cpu time    0.1369: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  128.1130: real time   32.3657

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1450043E-01  (-0.1471081E-01)
 number of electron    3072.0000805 magnetization 
 augmentation part      927.7660972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4260
  1.4201  1.1664  1.1664  0.9745  0.9745  0.8874  0.7615  0.7615  0.6677  0.6677
  0.5001  0.5001  0.4030  0.4030  0.3836  0.3654  0.3219  0.1137  0.1222  0.1222
  0.1512  0.1535  0.1647  0.2295  0.2295  0.1823  0.1823  0.1913  0.1913  0.2406
  0.2406  0.2403  0.2287  0.2287  0.2096  0.2096  0.2087  0.2248  0.2240

  free energy =  -0.197051207514E+04  energy without entropy=  -0.197083718974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3936: real time    0.1044
    SETDIJ:  cpu time    0.3355: real time    0.0848
     EDDAV:  cpu time  123.5882: real time   31.2367
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6346: real time    0.4087
    MIXING:  cpu time    0.1387: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time  126.1057: real time   31.8754

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3857340E-03  (-0.6978248E-03)
 number of electron    3072.0000806 magnetization 
 augmentation part      927.7660607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4242
  1.3538  1.1186  1.1186  0.9475  0.9475  0.7126  0.7126  0.7247  0.7247  0.5540
  0.4154  0.4154  0.4246  0.4246  0.3042  0.1262  0.1262  0.2348  0.2348  0.1486
  0.1526  0.1637  0.1751  0.1751  0.2528  0.1909  0.1909  0.1961  0.2378  0.2378
  0.2162  0.2162  0.2283  0.2228  0.2212

  free energy =  -0.197051168941E+04  energy without entropy=  -0.197083808338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4014: real time    0.1069
    SETDIJ:  cpu time    0.3290: real time    0.0813
     EDDAV:  cpu time  123.1774: real time   31.1300
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6167: real time    0.4043
    MIXING:  cpu time    0.1228: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  125.6659: real time   31.7577

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1370002E-03  (-0.1792297E-03)
 number of electron    3072.0000806 magnetization 
 augmentation part      927.7666523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4217
  1.3558  1.1452  1.1452  0.9605  0.9605  0.7112  0.7112  0.7548  0.7548  0.5591
  0.4154  0.4154  0.4254  0.4254  0.2994  0.1244  0.1244  0.1210  0.2311  0.2311
  0.2568  0.2568  0.1506  0.1565  0.1748  0.1748  0.1762  0.2396  0.2396  0.1947
  0.2001  0.2125  0.2125  0.2235  0.2227  0.2196

  free energy =  -0.197051182641E+04  energy without entropy=  -0.197083767110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3983: real time    0.1034
    SETDIJ:  cpu time    0.3352: real time    0.0847
     EDDAV:  cpu time   96.2089: real time   24.3767
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6289: real time    0.4073
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   98.7162: real time   25.0084

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1551242E-03  (-0.8197109E-04)
 number of electron    3072.0000806 magnetization 
 augmentation part      927.7674943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4243
  1.3958  1.1547  1.1547  1.0223  1.0223  0.6993  0.6993  0.7564  0.7564  0.5632
  0.4198  0.4198  0.4485  0.4485  0.3273  0.3273  0.0976  0.1270  0.1270  0.2320
  0.2320  0.1508  0.1560  0.1751  0.1751  0.1752  0.2510  0.2410  0.2410  0.1914
  0.1953  0.2314  0.2139  0.2139  0.2113  0.2231  0.2217

  free energy =  -0.197051167128E+04  energy without entropy=  -0.197083778380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4000: real time    0.1039
    SETDIJ:  cpu time    0.3316: real time    0.0838
     EDDAV:  cpu time   78.6716: real time   19.9885
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   79.4198: real time   20.1804

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1234136E-04  (-0.2186621E-04)
 number of electron    3072.0000806 magnetization 
 augmentation part      927.7674943 magnetization 

  free energy =  -0.197051165894E+04  energy without entropy=  -0.197083792126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6030: real time    0.4008
    FORLOC:  cpu time    0.5516: real time    0.1379
    FORNL :  cpu time    8.6685: real time    2.1675
    FORCOR:  cpu time    1.0451: real time    0.2615
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0014: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.51165894 eV

  energy  without entropy=    -1970.83792126  energy(sigma->0) =    -1970.62041305
 
 d Force = 0.8823327E-01[-0.328E-01, 0.209E+00]  d Energy = 0.8830149E-01-0.682E-04
 d Force = 0.1398971E+02[ 0.318E+01, 0.248E+02]  d Ewald  = 0.1399250E+02-0.280E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0390: real time    0.2661


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.511659  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.142459 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2724: real time   10.8762
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   13.9517: real time    3.4897
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  745.8786: real time  189.8538


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0487: real time    0.2639
    SETDIJ:  cpu time    1.1709: real time    0.2938
     EDDAV:  cpu time  116.2591: real time   29.4366
       DOS:  cpu time    0.5382: real time   21.0727
    CHARGE:  cpu time    2.0770: real time    0.5227
    MIXING:  cpu time    0.0480: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  121.1442: real time   51.6024

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.9302401E-01  (-0.1594724E-01)
 number of electron    3072.0000378 magnetization 
 augmentation part      927.7748696 magnetization 

  free energy =  -0.197060469530E+04  energy without entropy=  -0.197093783977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4059: real time    0.1060
    SETDIJ:  cpu time    0.3262: real time    0.0819
     EDDAV:  cpu time  125.4746: real time   31.7051
       DOS:  cpu time    0.0163: real time    0.0042
    CHARGE:  cpu time    1.6101: real time    0.4034
    MIXING:  cpu time    0.1404: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  127.9742: real time   32.3352

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1643182E-01  (-0.1670593E-01)
 number of electron    3072.0000378 magnetization 
 augmentation part      927.7740291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4322
  1.4879  1.2746  1.0984  1.0984  1.0035  0.8001  0.8001  0.6432  0.6432  0.7116
  0.5700  0.5700  0.4516  0.4516  0.3449  0.3449  0.0872  0.1258  0.1258  0.2408
  0.2408  0.2686  0.1508  0.1548  0.1548  0.1733  0.1733  0.2451  0.2451  0.2484
  0.1928  0.1966  0.2313  0.2083  0.2134  0.2134  0.2266  0.2246  0.2209

  free energy =  -0.197062112712E+04  energy without entropy=  -0.197095490198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4623: real time    0.1288
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  122.7530: real time   31.0162
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6327: real time    0.4083
    MIXING:  cpu time    0.1506: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  125.3400: real time   31.6764

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1852180E-03  (-0.7115570E-03)
 number of electron    3072.0000378 magnetization 
 augmentation part      927.7727942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4337
  1.3626  1.3626  1.0911  1.0911  0.8177  0.8177  0.7663  0.5305  0.5305  0.5955
  0.5381  0.5381  0.4277  0.3996  0.0925  0.3398  0.1283  0.1283  0.1479  0.1608
  0.1699  0.1699  0.2593  0.2593  0.2425  0.2425  0.1870  0.1994  0.2409  0.2271
  0.2271  0.2135  0.2194  0.2283  0.2283

  free energy =  -0.197062094190E+04  energy without entropy=  -0.197095470403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4018: real time    0.1048
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  119.7114: real time   30.2620
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  120.4565: real time   30.4528

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1097471E-04  (-0.9114322E-04)
 number of electron    3072.0000378 magnetization 
 augmentation part      927.7727942 magnetization 

  free energy =  -0.197062095287E+04  energy without entropy=  -0.197095444588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6022: real time    0.4006
    FORLOC:  cpu time    0.5411: real time    0.1374
    FORNL :  cpu time    8.6151: real time    2.1522
    FORCOR:  cpu time    1.0553: real time    0.2649
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1198: real time    0.0300
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.62095287 eV

  energy  without entropy=    -1970.95444588  energy(sigma->0) =    -1970.73211721
 
 d Force = 0.1091133E+00[-0.119E-01, 0.230E+00]  d Energy = 0.1092939E+00-0.181E-03
 d Force = 0.1538475E+02[ 0.456E+01, 0.262E+02]  d Ewald  = 0.1538748E+02-0.274E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0300: real time    0.2631


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.620953  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.251753 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6842: real time   10.8733
    FEWALD:  cpu time    0.6033: real time    2.0273
    ORTHCH:  cpu time   14.2820: real time    3.5723
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  562.8813: real time  166.1572


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1741: real time    0.2961
    SETDIJ:  cpu time    1.2306: real time    0.3072
     EDDAV:  cpu time  116.0510: real time   29.5150
       DOS:  cpu time    0.3518: real time    0.0880
    CHARGE:  cpu time    1.5740: real time    0.3935
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  120.4300: real time   30.6120

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1153503E+00  (-0.1519751E-01)
 number of electron    3071.9999966 magnetization 
 augmentation part      927.7847875 magnetization 

  free energy =  -0.197073629222E+04  energy without entropy=  -0.197107916537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4046: real time    0.1059
    SETDIJ:  cpu time    0.3267: real time    0.0820
     EDDAV:  cpu time  123.6997: real time   31.2559
       DOS:  cpu time    0.0159: real time    0.0040
    CHARGE:  cpu time    1.6106: real time    0.4027
    MIXING:  cpu time    0.1308: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time  126.1893: real time   31.8835

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1470073E-01  (-0.1514628E-01)
 number of electron    3071.9999965 magnetization 
 augmentation part      927.7775387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4265
  1.3637  1.3637  1.0963  1.0963  0.8367  0.8367  0.7542  0.6040  0.5285  0.5285
  0.5244  0.5244  0.4529  0.4061  0.3588  0.0906  0.3041  0.1286  0.1286  0.2719
  0.2719  0.1493  0.1553  0.1699  0.1699  0.1865  0.2312  0.2312  0.1997  0.2091
  0.2419  0.2371  0.2371  0.2184  0.2240  0.2240  0.2261

  free energy =  -0.197075099295E+04  energy without entropy=  -0.197109368149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3998: real time    0.1054
    SETDIJ:  cpu time    0.3307: real time    0.0832
     EDDAV:  cpu time  123.3281: real time   31.1623
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6309: real time    0.4078
    MIXING:  cpu time    0.1346: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  125.8404: real time   31.7965

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2075902E-03  (-0.6400890E-03)
 number of electron    3071.9999966 magnetization 
 augmentation part      927.7811653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4332
  1.3668  1.3668  1.1105  1.1105  0.8579  0.8579  0.7329  0.6456  0.6456  0.5293
  0.5293  0.5809  0.5809  0.4161  0.3831  0.0894  0.3583  0.1268  0.1268  0.1453
  0.2695  0.2695  0.1569  0.1700  0.1700  0.2300  0.2300  0.1846  0.1970  0.2422
  0.2422  0.2070  0.2070  0.2150  0.2274  0.2274  0.2318  0.2240

  free energy =  -0.197075078536E+04  energy without entropy=  -0.197109334637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4118: real time    0.1079
    SETDIJ:  cpu time    0.3325: real time    0.0840
     EDDAV:  cpu time  121.3543: real time   30.6692
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  122.1148: real time   30.8652

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2636900E-04  (-0.9730309E-04)
 number of electron    3071.9999966 magnetization 
 augmentation part      927.7811653 magnetization 

  free energy =  -0.197075081173E+04  energy without entropy=  -0.197109339615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6035: real time    0.4012
    FORLOC:  cpu time    0.5502: real time    0.1375
    FORNL :  cpu time    8.6040: real time    2.1535
    FORCOR:  cpu time    1.0520: real time    0.2612
    FORHAR:  cpu time    0.6079: real time    0.1520
    MIXING:  cpu time    0.1333: real time    0.0333
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.75081173 eV

  energy  without entropy=    -1971.09339615  energy(sigma->0) =    -1970.86500654
 
 d Force = 0.1294754E+00[ 0.846E-02, 0.250E+00]  d Energy = 0.1298589E+00-0.384E-03
 d Force = 0.1665549E+02[ 0.581E+01, 0.275E+02]  d Ewald  = 0.1665815E+02-0.265E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0382: real time    0.2661


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0215: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.750812  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.381611 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3691: real time   10.8751
    FEWALD:  cpu time    0.1506: real time    0.0383
    ORTHCH:  cpu time   13.9337: real time    3.4822
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  561.5940: real time  143.2120


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3808: real time    0.0971
    SETDIJ:  cpu time    1.2252: real time    0.3069
     EDDAV:  cpu time  120.3256: real time   30.4418
       DOS:  cpu time    0.2870: real time    0.1015
    CHARGE:  cpu time    1.5637: real time    0.3931
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  123.8324: real time   31.3529

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.1347689E+00  (-0.1586693E-01)
 number of electron    3071.9999677 magnetization 
 augmentation part      927.7913227 magnetization 

  free energy =  -0.197088555431E+04  energy without entropy=  -0.197123840612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4108: real time    0.1069
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  125.7671: real time   31.7728
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6262: real time    0.4066
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  128.2975: real time   32.4099

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1516716E-01  (-0.1529731E-01)
 number of electron    3071.9999677 magnetization 
 augmentation part      927.7879105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4308
  1.3652  1.1891  1.1891  0.9424  0.9424  0.7574  0.7574  0.6603  0.6603  0.5471
  0.5471  0.4162  0.4162  0.0948  0.3362  0.1202  0.2961  0.1406  0.1642  0.2675
  0.2460  0.2460  0.1783  0.1889  0.1889  0.2412  0.2412  0.2279  0.2279  0.2013
  0.2178  0.2178  0.2123  0.2123  0.2221

  free energy =  -0.197090072146E+04  energy without entropy=  -0.197125331615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1066
    SETDIJ:  cpu time    0.3310: real time    0.0833
     EDDAV:  cpu time  119.9308: real time   30.3108
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6340: real time    0.4087
    MIXING:  cpu time    0.1139: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time  122.4338: real time   30.9435

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3382642E-03  (-0.7265193E-03)
 number of electron    3071.9999677 magnetization 
 augmentation part      927.7903883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4324
  1.3763  1.1901  1.1901  0.9518  0.9518  0.7925  0.7925  0.6632  0.6632  0.5438
  0.5438  0.4148  0.4148  0.3870  0.0948  0.3455  0.3455  0.1200  0.1403  0.1646
  0.2597  0.1743  0.1852  0.1852  0.2410  0.2410  0.2343  0.2343  0.2277  0.2277
  0.2033  0.2033  0.2100  0.2100  0.2246  0.2183

  free energy =  -0.197090038320E+04  energy without entropy=  -0.197125326932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4051: real time    0.1039
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  121.4838: real time   30.6988
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6221: real time    0.4065
    MIXING:  cpu time    0.1272: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  123.9808: real time   31.3266

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1818349E-05  (-0.1313979E-03)
 number of electron    3071.9999677 magnetization 
 augmentation part      927.7913472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4343
  1.3821  1.2012  1.2012  0.9840  0.9840  0.8301  0.8301  0.6846  0.6846  0.5453
  0.5453  0.5002  0.4358  0.4024  0.0877  0.3361  0.3361  0.1197  0.1376  0.1563
  0.1726  0.1837  0.1837  0.2600  0.2001  0.2001  0.2406  0.2406  0.2306  0.2306
  0.2351  0.2351  0.2001  0.2244  0.2141  0.2141  0.2187

  free energy =  -0.197090038138E+04  energy without entropy=  -0.197125298369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1052
    SETDIJ:  cpu time    0.3454: real time    0.0864
     EDDAV:  cpu time   80.2628: real time   20.3874
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   81.0251: real time   20.5831

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2367317E-04  (-0.4386223E-04)
 number of electron    3071.9999677 magnetization 
 augmentation part      927.7913472 magnetization 

  free energy =  -0.197090035771E+04  energy without entropy=  -0.197125322119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6216: real time    0.4055
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6619: real time    2.1664
    FORCOR:  cpu time    1.0431: real time    0.2638
    FORHAR:  cpu time    0.6203: real time    0.1526
    MIXING:  cpu time    0.1299: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.90035771 eV

  energy  without entropy=    -1971.25322119  energy(sigma->0) =    -1971.01797887
 
 d Force = 0.1492728E+00[ 0.284E-01, 0.270E+00]  d Energy = 0.1495460E+00-0.273E-03
 d Force = 0.1776584E+02[ 0.689E+01, 0.286E+02]  d Ewald  = 0.1776842E+02-0.258E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0436: real time    0.2674


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0357: real time    0.0122

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.900358  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.531157 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2404: real time   10.8865
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.8588: real time    3.4654
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  646.3114: real time  164.6465


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2912: real time    0.3248
    SETDIJ:  cpu time    1.1519: real time    0.2892
     EDDAV:  cpu time  113.8238: real time   28.8582
       DOS:  cpu time    0.4709: real time    0.1178
    CHARGE:  cpu time    1.6122: real time    0.4035
    MIXING:  cpu time    0.0480: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  118.4005: real time   30.0063

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.1509251E+00  (-0.1608679E-01)
 number of electron    3071.9999460 magnetization 
 augmentation part      927.8095063 magnetization 

  free energy =  -0.197105130652E+04  energy without entropy=  -0.197141508413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4265: real time    0.1153
    SETDIJ:  cpu time    0.3452: real time    0.0851
     EDDAV:  cpu time  125.7236: real time   31.7633
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6297: real time    0.4075
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.2802: real time   32.4102

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1717610E-01  (-0.1731363E-01)
 number of electron    3071.9999461 magnetization 
 augmentation part      927.8004358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4302
  1.3810  1.2177  1.2177  1.0011  1.0011  0.8756  0.8756  0.6966  0.6966  0.6196
  0.5281  0.5281  0.4521  0.3711  0.3711  0.0882  0.3287  0.1056  0.1243  0.1432
  0.2772  0.1631  0.1715  0.1867  0.1867  0.2594  0.2436  0.2436  0.1963  0.1963
  0.2398  0.2398  0.2277  0.2277  0.2311  0.2236  0.2236  0.2159  0.2014

  free energy =  -0.197106848262E+04  energy without entropy=  -0.197143154490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3972: real time    0.1036
    SETDIJ:  cpu time    0.3291: real time    0.0827
     EDDAV:  cpu time  121.7006: real time   30.7563
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6170: real time    0.4043
    MIXING:  cpu time    0.1492: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  124.2098: real time   31.3884

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4347850E-03  (-0.7429096E-03)
 number of electron    3071.9999460 magnetization 
 augmentation part      927.8044458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  1.2560  0.9636  0.9636  0.9178  0.9178  0.8022  0.8022  0.5956  0.5956  0.5938
  0.4390  0.4390  0.4091  0.3682  0.0878  0.1078  0.1248  0.1451  0.2755  0.2755
  0.1546  0.1656  0.1926  0.1926  0.2470  0.2259  0.2259  0.2368  0.2285  0.2285
  0.1982  0.2058  0.2058  0.2187  0.2244

  free energy =  -0.197106804784E+04  energy without entropy=  -0.197143207074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4023: real time    0.1046
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  121.5954: real time   30.7357
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6311: real time    0.4078
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  124.0961: real time   31.3651

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.6345415E-04  (-0.1298569E-03)
 number of electron    3071.9999460 magnetization 
 augmentation part      927.8032045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4036
  1.2627  0.9277  0.9277  0.9735  0.8778  0.8778  0.8073  0.6042  0.6042  0.5947
  0.4604  0.4604  0.3817  0.3817  0.0873  0.1078  0.1235  0.1374  0.2806  0.2806
  0.1556  0.1622  0.1817  0.1972  0.1972  0.2480  0.2480  0.2267  0.2267  0.2401
  0.1978  0.2003  0.2131  0.2268  0.2268  0.2229

  free energy =  -0.197106811129E+04  energy without entropy=  -0.197143184875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4092: real time    0.1062
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time   82.6774: real time   20.9931
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.4298: real time   21.1853

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.6384286E-04  (-0.3281413E-04)
 number of electron    3071.9999460 magnetization 
 augmentation part      927.8032045 magnetization 

  free energy =  -0.197106804745E+04  energy without entropy=  -0.197143189172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5990: real time    0.3997
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6239: real time    2.1569
    FORCOR:  cpu time    1.0579: real time    0.2650
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1256: real time    0.0314
    OFIELD:  cpu time    0.0018: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.06804745 eV

  energy  without entropy=    -1971.43189172  energy(sigma->0) =    -1971.18932887
 
 d Force = 0.1671149E+00[ 0.453E-01, 0.289E+00]  d Energy = 0.1676897E+00-0.575E-03
 d Force = 0.1867144E+02[ 0.776E+01, 0.296E+02]  d Ewald  = 0.1867401E+02-0.257E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0975: real time    0.2857


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0366: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.068047  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.698847 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4533: real time   10.9400
    FEWALD:  cpu time    0.1500: real time    0.0382
    ORTHCH:  cpu time   14.1549: real time    3.5451
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  645.7767: real time  164.5558


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1918: real time    0.3046
    SETDIJ:  cpu time    1.1066: real time    0.2768
     EDDAV:  cpu time  114.9645: real time   29.1015
       DOS:  cpu time    0.6274: real time    0.1569
    CHARGE:  cpu time    1.7462: real time    0.4366
    MIXING:  cpu time    0.0481: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  119.6870: real time   30.2891

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1662977E+00  (-0.1649613E-01)
 number of electron    3071.9999453 magnetization 
 augmentation part      927.8152116 magnetization 

  free energy =  -0.197123440902E+04  energy without entropy=  -0.197160894795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4125: real time    0.1084
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  123.5472: real time   31.2206
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6204: real time    0.4074
    MIXING:  cpu time    0.1284: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  126.0504: real time   31.8548

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1685038E-01  (-0.1699683E-01)
 number of electron    3071.9999453 magnetization 
 augmentation part      927.8116688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4075
  1.2390  1.1063  0.9814  0.9814  0.8492  0.8492  0.7659  0.6380  0.6380  0.6010
  0.5291  0.5291  0.3999  0.3834  0.3834  0.0879  0.1097  0.1290  0.1373  0.1576
  0.1576  0.2724  0.2691  0.2579  0.1806  0.1996  0.1996  0.1944  0.2291  0.2291
  0.2388  0.2388  0.2296  0.2296  0.2310  0.2147  0.2147  0.2034

  free energy =  -0.197125125940E+04  energy without entropy=  -0.197162596000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4134: real time    0.1052
    SETDIJ:  cpu time    0.3322: real time    0.0837
     EDDAV:  cpu time  121.5827: real time   30.7285
       DOS:  cpu time    0.0161: real time    0.0041
    CHARGE:  cpu time    1.6295: real time    0.4074
    MIXING:  cpu time    0.1284: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  124.1023: real time   31.3623

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3705607E-03  (-0.7560860E-03)
 number of electron    3071.9999453 magnetization 
 augmentation part      927.8116375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4124
  1.2507  1.1031  0.9936  0.9936  0.8422  0.8422  0.7080  0.7080  0.7521  0.5242
  0.5242  0.5775  0.5775  0.3698  0.3698  0.3814  0.0874  0.1104  0.1280  0.1399
  0.2794  0.1585  0.1585  0.1794  0.2605  0.1899  0.1976  0.1976  0.2282  0.2282
  0.2443  0.2443  0.2005  0.2122  0.2122  0.2352  0.2276  0.2276  0.2185

  free energy =  -0.197125088884E+04  energy without entropy=  -0.197162540292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3983: real time    0.1051
    SETDIJ:  cpu time    0.3452: real time    0.0854
     EDDAV:  cpu time  122.6780: real time   31.0048
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6179: real time    0.4047
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.2094: real time   31.6424

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5439337E-04  (-0.1029888E-03)
 number of electron    3071.9999453 magnetization 
 augmentation part      927.8124292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4059
  1.3487  1.0704  0.9314  0.9314  0.7641  0.7641  0.6869  0.6629  0.6629  0.4729
  0.4729  0.4875  0.3789  0.3789  0.0892  0.1171  0.1237  0.2878  0.2878  0.1432
  0.1544  0.1709  0.1709  0.2528  0.2351  0.2351  0.2393  0.1965  0.1965  0.2035
  0.2035  0.2222  0.2222  0.2198  0.2198

  free energy =  -0.197125094323E+04  energy without entropy=  -0.197162561486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4191: real time    0.1098
    SETDIJ:  cpu time    0.3413: real time    0.0867
     EDDAV:  cpu time   80.1002: real time   20.3454
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   80.8774: real time   20.5462

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3186468E-04  (-0.2136562E-04)
 number of electron    3071.9999453 magnetization 
 augmentation part      927.8124292 magnetization 

  free energy =  -0.197125091137E+04  energy without entropy=  -0.197162551393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6198: real time    0.4050
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6092: real time    2.1534
    FORCOR:  cpu time    1.0513: real time    0.2627
    FORHAR:  cpu time    0.6077: real time    0.1519
    MIXING:  cpu time    0.1219: real time    0.0305
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.25091137 eV

  energy  without entropy=    -1971.62551393  energy(sigma->0) =    -1971.37577889
 
 d Force = 0.1818896E+00[ 0.597E-01, 0.304E+00]  d Energy = 0.1828639E+00-0.974E-03
 d Force = 0.1932178E+02[ 0.836E+01, 0.303E+02]  d Ewald  = 0.1932430E+02-0.253E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0506: real time    0.2699


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.250911  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.881711 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5086: real time   10.9019
    FEWALD:  cpu time    0.1513: real time    0.0384
    ORTHCH:  cpu time   14.0394: real time    3.5121
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  642.7667: real time  163.7020


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7451: real time    0.1880
    SETDIJ:  cpu time    1.1645: real time    0.2914
     EDDAV:  cpu time  118.7539: real time   30.0482
       DOS:  cpu time    0.3846: real time    0.0962
    CHARGE:  cpu time    1.5505: real time    0.3879
    MIXING:  cpu time    0.0460: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  122.6474: real time   31.0241

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.1761927E+00  (-0.1744476E-01)
 number of electron    3071.9999414 magnetization 
 augmentation part      927.8197011 magnetization 

  free energy =  -0.197142713594E+04  energy without entropy=  -0.197181089990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4460: real time    0.1191
    SETDIJ:  cpu time    0.3723: real time    0.0969
     EDDAV:  cpu time  125.7131: real time   31.7613
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6258: real time    0.4082
    MIXING:  cpu time    0.1277: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  128.3002: real time   32.4217

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1721288E-01  (-0.1748646E-01)
 number of electron    3071.9999413 magnetization 
 augmentation part      927.8142561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4112
  1.3421  1.0812  0.9353  0.9353  0.8639  0.8639  0.6903  0.6903  0.6641  0.5401
  0.5401  0.4311  0.4311  0.3916  0.3916  0.0857  0.3020  0.1168  0.1281  0.1436
  0.2623  0.2623  0.1607  0.1607  0.2361  0.2361  0.1770  0.2416  0.2416  0.1894
  0.2044  0.2044  0.2288  0.2238  0.2127  0.1989  0.2059

  free energy =  -0.197144434882E+04  energy without entropy=  -0.197182869285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4206: real time    0.1088
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  122.9205: real time   31.0653
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6254: real time    0.4064
    MIXING:  cpu time    0.1328: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  125.4440: real time   31.6996

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7760728E-04  (-0.5238612E-03)
 number of electron    3071.9999414 magnetization 
 augmentation part      927.8169059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4177
  1.3255  1.1220  0.9427  0.9427  0.9294  0.9294  0.7237  0.7237  0.6510  0.5502
  0.5502  0.4632  0.4632  0.4180  0.4180  0.3578  0.0869  0.1144  0.2983  0.1255
  0.1465  0.1550  0.1550  0.2647  0.1785  0.1785  0.2383  0.2383  0.2405  0.2405
  0.2066  0.2066  0.1987  0.2070  0.2114  0.2290  0.2236  0.2199

  free energy =  -0.197144427121E+04  energy without entropy=  -0.197182793940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3866: real time    0.0997
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  113.1913: real time   28.6284
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  113.9206: real time   28.8140

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.3071985E-04  (-0.7576549E-04)
 number of electron    3071.9999414 magnetization 
 augmentation part      927.8169059 magnetization 

  free energy =  -0.197144430193E+04  energy without entropy=  -0.197182831522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6129: real time    0.4033
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6227: real time    2.1564
    FORCOR:  cpu time    1.0491: real time    0.2631
    FORHAR:  cpu time    0.6103: real time    0.1529
    MIXING:  cpu time    0.1352: real time    0.0338
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.44430193 eV

  energy  without entropy=    -1971.82831522  energy(sigma->0) =    -1971.57230636
 
 d Force = 0.1927788E+00[ 0.693E-01, 0.316E+00]  d Energy = 0.1933906E+00-0.612E-03
 d Force = 0.1967947E+02[ 0.867E+01, 0.307E+02]  d Ewald  = 0.1968191E+02-0.244E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0402: real time    0.2664


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0366: real time    0.0125

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.444302  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.075102 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3552: real time   10.9145
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   14.4319: real time    3.6109
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  558.0043: real time  142.2324


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8850: real time    0.2230
    SETDIJ:  cpu time    1.2298: real time    0.3094
     EDDAV:  cpu time  120.7594: real time   30.6109
       DOS:  cpu time    0.0161: real time    0.0045
    CHARGE:  cpu time    1.5939: real time    0.3957
    MIXING:  cpu time    0.5682: real time   57.1209
    --------------------------------------------
      LOOP:  cpu time  125.0820: real time   88.6742

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1808581E+00  (-0.1819956E-01)
 number of electron    3071.9999331 magnetization 
 augmentation part      927.8231733 magnetization 

  free energy =  -0.197162512928E+04  energy without entropy=  -0.197201588032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8360: real time    0.9593
    SETDIJ:  cpu time    0.3478: real time    0.0888
     EDDAV:  cpu time  125.0916: real time   31.6053
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6290: real time    0.4073
    MIXING:  cpu time    0.1503: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  128.0444: real time   33.0935

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1844803E-01  (-0.1869649E-01)
 number of electron    3071.9999331 magnetization 
 augmentation part      927.8205425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4079
  1.2975  0.9521  0.9521  0.9063  0.8389  0.8389  0.6440  0.5942  0.5942  0.5151
  0.5151  0.4775  0.3928  0.3928  0.3499  0.0918  0.1103  0.3105  0.1329  0.1410
  0.1624  0.2583  0.2458  0.2458  0.2439  0.2252  0.2252  0.1819  0.1869  0.1869
  0.2063  0.2063  0.2035  0.2195  0.2294

  free energy =  -0.197164357730E+04  energy without entropy=  -0.197203397318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4128: real time    0.1082
    SETDIJ:  cpu time    0.3370: real time    0.0852
     EDDAV:  cpu time  119.9882: real time   30.3321
       DOS:  cpu time    0.0164: real time    0.0041
    CHARGE:  cpu time    1.6234: real time    0.4059
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  122.5009: real time   30.9664

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.7168856E-04  (-0.5783075E-03)
 number of electron    3071.9999331 magnetization 
 augmentation part      927.8232907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4181
  1.2947  1.0182  1.0182  0.9059  0.9059  0.8696  0.6812  0.6812  0.6431  0.5149
  0.5149  0.4892  0.4892  0.4622  0.3497  0.0929  0.1103  0.3044  0.1277  0.1388
  0.1565  0.2581  0.2448  0.2448  0.1896  0.1896  0.1828  0.2437  0.2005  0.2192
  0.2192  0.2151  0.2151  0.2082  0.2264  0.2264

  free energy =  -0.197164350562E+04  energy without entropy=  -0.197203410627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3972: real time    0.1036
    SETDIJ:  cpu time    0.3307: real time    0.0833
     EDDAV:  cpu time  120.2974: real time   30.4013
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6362: real time    0.4092
    MIXING:  cpu time    0.1273: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  122.8059: real time   31.0336

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4442938E-04  (-0.1049789E-03)
 number of electron    3071.9999331 magnetization 
 augmentation part      927.8237181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4210
  1.3032  1.0521  1.0521  0.9802  0.9802  0.8435  0.7353  0.7353  0.5189  0.5189
  0.6140  0.4959  0.4959  0.4654  0.3517  0.0946  0.1059  0.3138  0.1279  0.1387
  0.1552  0.2507  0.2507  0.1712  0.1853  0.1853  0.2236  0.2236  0.2468  0.2400
  0.2400  0.1989  0.2069  0.2116  0.2116  0.2287  0.2221

  free energy =  -0.197164355005E+04  energy without entropy=  -0.197203414026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3986: real time    0.1038
    SETDIJ:  cpu time    0.3373: real time    0.0855
     EDDAV:  cpu time   84.1380: real time   21.3564
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   84.8916: real time   21.5501

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5937705E-04  (-0.3344149E-04)
 number of electron    3071.9999331 magnetization 
 augmentation part      927.8237181 magnetization 

  free energy =  -0.197164349067E+04  energy without entropy=  -0.197203407336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6008: real time    0.4003
    FORLOC:  cpu time    0.5508: real time    0.1377
    FORNL :  cpu time    8.6383: real time    2.1615
    FORCOR:  cpu time    1.0541: real time    0.2621
    FORHAR:  cpu time    0.6094: real time    0.1525
    MIXING:  cpu time    0.1311: real time    0.0328
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.64349067 eV

  energy  without entropy=    -1972.03407336  energy(sigma->0) =    -1971.77368490
 
 d Force = 0.1985866E+00[ 0.738E-01, 0.323E+00]  d Energy = 0.1991887E+00-0.602E-03
 d Force = 0.1971035E+02[ 0.865E+01, 0.308E+02]  d Ewald  = 0.1971270E+02-0.236E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0504: real time    0.2698


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0339: real time    0.0116

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.643491  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.274290 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7569: real time   10.9138
    FEWALD:  cpu time    0.1567: real time    0.0396
    ORTHCH:  cpu time   14.1243: real time    3.5313
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time  650.5330: real time  223.3628


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7137: real time    0.1801
    SETDIJ:  cpu time    1.3094: real time    0.3286
     EDDAV:  cpu time  121.6344: real time   30.7603
       DOS:  cpu time    0.4449: real time    0.1534
    CHARGE:  cpu time    1.6836: real time    0.4259
    MIXING:  cpu time    0.0476: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  125.8462: real time   31.8607

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1811953E+00  (-0.1730695E-01)
 number of electron    3071.9999282 magnetization 
 augmentation part      927.8338498 magnetization 

  free energy =  -0.197182474534E+04  energy without entropy=  -0.197221825716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4148: real time    0.1074
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time  125.1859: real time   31.6311
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6106: real time    0.4027
    MIXING:  cpu time    0.1383: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  127.6820: real time   32.2616

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1897205E-01  (-0.1883493E-01)
 number of electron    3071.9999282 magnetization 
 augmentation part      927.8268774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4266
  1.5366  1.1162  0.9921  0.9921  0.9080  0.9080  0.7954  0.7954  0.5295  0.5295
  0.6009  0.6009  0.5161  0.4384  0.4054  0.3614  0.0911  0.1062  0.1237  0.1310
  0.1517  0.2749  0.2749  0.2717  0.1664  0.1789  0.1920  0.1920  0.2227  0.2227
  0.2486  0.2089  0.2089  0.2119  0.2119  0.2222  0.2222  0.2405  0.2384

  free energy =  -0.197184371739E+04  energy without entropy=  -0.197223805640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3951: real time    0.1045
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  123.1181: real time   31.1187
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6332: real time    0.4084
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  125.6405: real time   31.7552

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7633551E-03  (-0.9955273E-03)
 number of electron    3071.9999282 magnetization 
 augmentation part      927.8306228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4130
  1.1423  1.1163  1.1163  0.8966  0.8966  0.8428  0.6444  0.6170  0.6170  0.5481
  0.4315  0.4315  0.4353  0.4353  0.0863  0.1222  0.2809  0.2809  0.1370  0.1536
  0.1536  0.2584  0.2584  0.1732  0.1798  0.2460  0.1984  0.1984  0.2260  0.2260
  0.2342  0.2177  0.2177  0.2103  0.2259

  free energy =  -0.197184295404E+04  energy without entropy=  -0.197223648617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4044: real time    0.1057
    SETDIJ:  cpu time    0.3263: real time    0.0818
     EDDAV:  cpu time  122.4618: real time   30.9503
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6236: real time    0.4059
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  124.9562: real time   31.5789

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.6225938E-04  (-0.1549703E-03)
 number of electron    3071.9999282 magnetization 
 augmentation part      927.8277153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4119
  1.1402  1.1212  1.1212  0.8905  0.8905  0.8424  0.6791  0.6203  0.6203  0.6070
  0.4808  0.4808  0.4039  0.4039  0.0853  0.1236  0.1273  0.2910  0.2910  0.1443
  0.1526  0.1723  0.2616  0.2616  0.2359  0.2359  0.1968  0.1968  0.1956  0.2050
  0.2050  0.2234  0.2234  0.2371  0.2350  0.2254

  free energy =  -0.197184301630E+04  energy without entropy=  -0.197223666553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4058: real time    0.1056
    SETDIJ:  cpu time    0.3309: real time    0.0833
     EDDAV:  cpu time   84.0293: real time   21.3325
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   84.7836: real time   21.5258

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4492473E-04  (-0.4696620E-04)
 number of electron    3071.9999282 magnetization 
 augmentation part      927.8277153 magnetization 

  free energy =  -0.197184297137E+04  energy without entropy=  -0.197223668261E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6119: real time    0.4030
    FORLOC:  cpu time    0.5422: real time    0.1376
    FORNL :  cpu time    8.6416: real time    2.1594
    FORCOR:  cpu time    1.0484: real time    0.2620
    FORHAR:  cpu time    0.6065: real time    0.1516
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.84297137 eV

  energy  without entropy=    -1972.23668261  energy(sigma->0) =    -1971.97420845
 
 d Force = 0.1991070E+00[ 0.731E-01, 0.325E+00]  d Energy = 0.1994807E+00-0.374E-03
 d Force = 0.1939577E+02[ 0.828E+01, 0.305E+02]  d Ewald  = 0.1939795E+02-0.218E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0564: real time    0.2721


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0167: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.842971  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.473771 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4804: real time   10.8904
    FEWALD:  cpu time    0.1567: real time    0.0393
    ORTHCH:  cpu time   13.9887: real time    3.4980
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time  655.6835: real time  166.9660


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.9128: real time    0.2305
    SETDIJ:  cpu time    0.6701: real time    0.1676
     EDDAV:  cpu time  124.7742: real time   31.5549
       DOS:  cpu time    0.6621: real time    0.1656
    CHARGE:  cpu time    1.6784: real time    0.4197
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  128.7477: real time   32.5509

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1760895E+00  (-0.1834905E-01)
 number of electron    3071.9999122 magnetization 
 augmentation part      927.8291282 magnetization 

  free energy =  -0.197201910577E+04  energy without entropy=  -0.197241147327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6056: real time    0.1688
    SETDIJ:  cpu time    0.3306: real time    0.0832
     EDDAV:  cpu time  125.1951: real time   31.6338
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6331: real time    0.4083
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  127.9146: real time   32.3317

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1896397E-01  (-0.1954341E-01)
 number of electron    3071.9999122 magnetization 
 augmentation part      927.8258616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4072
  1.1221  1.1221  1.1191  0.9014  0.9014  0.8461  0.6896  0.6416  0.6416  0.5281
  0.5281  0.5223  0.4845  0.4592  0.0824  0.2843  0.2843  0.1217  0.1269  0.1269
  0.1521  0.2738  0.1700  0.1700  0.2589  0.2589  0.2478  0.2478  0.2393  0.2393
  0.2148  0.2148  0.2004  0.2004  0.2008  0.2141  0.2141  0.2229

  free energy =  -0.197203806974E+04  energy without entropy=  -0.197243019490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3972: real time    0.1045
    SETDIJ:  cpu time    0.3312: real time    0.0838
     EDDAV:  cpu time  118.0316: real time   29.8392
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6244: real time    0.4062
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  120.5399: real time   30.4726

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2818007E-04  (-0.5837166E-03)
 number of electron    3071.9999122 magnetization 
 augmentation part      927.8265755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4124
  1.1382  1.1382  1.1129  0.9183  0.9183  0.8476  0.6524  0.6524  0.6811  0.6615
  0.6615  0.5154  0.5154  0.4088  0.3195  0.3195  0.0825  0.1215  0.1286  0.1286
  0.1522  0.1679  0.1679  0.2758  0.2594  0.2594  0.2425  0.2425  0.2072  0.2072
  0.2003  0.2003  0.1992  0.2469  0.2417  0.2242  0.2242  0.2216  0.2216

  free energy =  -0.197203809792E+04  energy without entropy=  -0.197243050870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4059: real time    0.1071
    SETDIJ:  cpu time    0.3461: real time    0.0884
     EDDAV:  cpu time  114.3968: real time   28.9301
       DOS:  cpu time    0.0182: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time  115.1669: real time   29.1303

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2089655E-06  (-0.7326330E-04)
 number of electron    3071.9999122 magnetization 
 augmentation part      927.8265755 magnetization 

  free energy =  -0.197203809813E+04  energy without entropy=  -0.197243034291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5955: real time    0.3989
    FORLOC:  cpu time    0.5479: real time    0.1370
    FORNL :  cpu time    8.6336: real time    2.1593
    FORCOR:  cpu time    1.0509: real time    0.2633
    FORHAR:  cpu time    0.6392: real time    0.1606
    MIXING:  cpu time    0.1476: real time    0.0369
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.03809813 eV

  energy  without entropy=    -1972.43034291  energy(sigma->0) =    -1972.16884639
 
 d Force = 0.1942488E+00[ 0.668E-01, 0.322E+00]  d Energy = 0.1951268E+00-0.878E-03
 d Force = 0.1872025E+02[ 0.755E+01, 0.299E+02]  d Ewald  = 0.1872238E+02-0.213E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2271: real time    0.3301


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.038098  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.668898 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4275: real time   10.8937
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.8205: real time    3.4560
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time  560.0093: real time  142.7260


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7573: real time    0.1930
    SETDIJ:  cpu time    1.1215: real time    0.2806
     EDDAV:  cpu time  126.1933: real time   31.9407
       DOS:  cpu time    0.4233: real time    0.1371
    CHARGE:  cpu time    1.5460: real time    0.3889
    MIXING:  cpu time    0.0453: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  130.0893: real time   32.9524

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1686569E+00  (-0.1741094E-01)
 number of electron    3071.9998982 magnetization 
 augmentation part      927.8280328 magnetization 

  free energy =  -0.197220675487E+04  energy without entropy=  -0.197259348026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4055: real time    0.1080
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  123.6624: real time   31.2452
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6323: real time    0.4093
    MIXING:  cpu time    0.1251: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  126.1684: real time   31.8798

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1936792E-01  (-0.1832580E-01)
 number of electron    3071.9998983 magnetization 
 augmentation part      927.8231071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4023
  1.2355  1.2355  0.8793  0.8793  0.7349  0.7349  0.7004  0.7004  0.6641  0.5361
  0.5361  0.3719  0.3719  0.4565  0.0908  0.1279  0.1279  0.1513  0.1513  0.1552
  0.2463  0.2463  0.2557  0.2557  0.2540  0.2385  0.2385  0.2267  0.2267  0.1889
  0.2112  0.2112  0.2216  0.2066  0.2066  0.2081

  free energy =  -0.197222612278E+04  energy without entropy=  -0.197261243569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4222: real time    0.1101
    SETDIJ:  cpu time    0.3349: real time    0.0846
     EDDAV:  cpu time  124.8191: real time   31.5394
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6318: real time    0.4080
    MIXING:  cpu time    0.1288: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.3537: real time   32.1786

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2098556E-02  (-0.1705955E-02)
 number of electron    3071.9998982 magnetization 
 augmentation part      927.8295025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4072
  1.2876  1.2876  0.8930  0.8930  0.7496  0.7496  0.7194  0.7194  0.6646  0.4195
  0.4195  0.5036  0.5036  0.5027  0.0809  0.1250  0.1250  0.3064  0.2474  0.2474
  0.2678  0.2570  0.2570  0.1487  0.1527  0.1623  0.2536  0.2241  0.2241  0.1853
  0.2112  0.2112  0.2282  0.2213  0.2077  0.2077  0.2026

  free energy =  -0.197222402422E+04  energy without entropy=  -0.197261072702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3975: real time    0.1046
    SETDIJ:  cpu time    0.3330: real time    0.0833
     EDDAV:  cpu time  135.9027: real time   34.3126
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6351: real time    0.4088
    MIXING:  cpu time    0.1319: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  138.4173: real time   34.9466

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.8345419E-04  (-0.2176566E-03)
 number of electron    3071.9998982 magnetization 
 augmentation part      927.8291002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4112
  1.3217  1.3217  0.9356  0.9356  0.8073  0.8073  0.7148  0.7148  0.6646  0.5517
  0.4484  0.4484  0.4826  0.4826  0.0812  0.3254  0.1245  0.1270  0.1434  0.2780
  0.2573  0.2573  0.2424  0.2424  0.1535  0.1612  0.2536  0.2268  0.2268  0.1849
  0.2055  0.2055  0.2005  0.2005  0.2309  0.2247  0.2203  0.2148

  free energy =  -0.197222410768E+04  energy without entropy=  -0.197261090795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1060
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time   86.3500: real time   21.9102
       DOS:  cpu time    0.0161: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   87.0866: real time   22.1020

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.7221958E-04  (-0.3835527E-04)
 number of electron    3071.9998982 magnetization 
 augmentation part      927.8291002 magnetization 

  free energy =  -0.197222403546E+04  energy without entropy=  -0.197261065718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6050: real time    0.4010
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6648: real time    2.1671
    FORCOR:  cpu time    1.0500: real time    0.2624
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1353: real time    0.0338
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.22403546 eV

  energy  without entropy=    -1972.61065718  energy(sigma->0) =    -1972.35290937
 
 d Force = 0.1847147E+00[ 0.567E-01, 0.313E+00]  d Energy = 0.1859373E+00-0.122E-02
 d Force = 0.1769335E+02[ 0.646E+01, 0.289E+02]  d Ewald  = 0.1769534E+02-0.199E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0485: real time    0.2696


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.224035  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.854835 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5524: real time   10.9180
    FEWALD:  cpu time    0.1509: real time    0.0384
    ORTHCH:  cpu time   14.0432: real time    3.5124
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time  676.4361: real time  172.1935


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3788: real time    0.0965
    SETDIJ:  cpu time    1.2385: real time    0.3098
     EDDAV:  cpu time  128.5272: real time   32.4918
       DOS:  cpu time    0.3773: real time    0.1136
    CHARGE:  cpu time    1.7470: real time    0.4388
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  132.3190: real time   33.4631

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1520900E+00  (-0.1864184E-01)
 number of electron    3071.9999099 magnetization 
 augmentation part      927.8395253 magnetization 

  free energy =  -0.197237619765E+04  energy without entropy=  -0.197275303988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3972: real time    0.1065
    SETDIJ:  cpu time    0.3371: real time    0.0853
     EDDAV:  cpu time  125.3339: real time   31.6738
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6235: real time    0.4060
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  127.8605: real time   32.3138

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1934236E-01  (-0.1977102E-01)
 number of electron    3071.9999099 magnetization 
 augmentation part      927.8387586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4114
  1.2408  1.2408  0.9413  0.9413  0.8131  0.8131  0.6451  0.6451  0.5362  0.5362
  0.4804  0.4804  0.3461  0.3461  0.0946  0.3114  0.1260  0.1528  0.1513  0.1513
  0.2629  0.2629  0.2250  0.2250  0.1908  0.2516  0.2491  0.1988  0.2123  0.2123
  0.2355  0.2202  0.2202  0.2257  0.2131

  free energy =  -0.197239554001E+04  energy without entropy=  -0.197277211293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4022: real time    0.1047
    SETDIJ:  cpu time    0.3288: real time    0.0824
     EDDAV:  cpu time  122.9343: real time   31.0631
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6356: real time    0.4090
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.4402: real time   31.6940

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.6122648E-04  (-0.5990005E-03)
 number of electron    3071.9999098 magnetization 
 augmentation part      927.8387916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4143
  1.2389  1.2389  0.9579  0.9579  0.8267  0.8267  0.7374  0.5913  0.5913  0.4999
  0.4999  0.4827  0.4827  0.3523  0.3523  0.0955  0.1259  0.1444  0.1500  0.1562
  0.2573  0.2573  0.2234  0.2234  0.2564  0.2488  0.1897  0.1973  0.1987  0.2164
  0.2164  0.2146  0.2205  0.2205  0.2349  0.2285

  free energy =  -0.197239560124E+04  energy without entropy=  -0.197277271266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4008: real time    0.1043
    SETDIJ:  cpu time    0.3321: real time    0.0836
     EDDAV:  cpu time  116.1186: real time   29.3624
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6060: real time    0.4037
    MIXING:  cpu time    0.1271: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  118.6003: real time   29.9895

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1483201E-04  (-0.1080981E-03)
 number of electron    3071.9999099 magnetization 
 augmentation part      927.8392061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4124
  1.2474  1.2474  0.9728  0.9728  0.8237  0.8237  0.7862  0.5948  0.5948  0.5081
  0.5081  0.4779  0.4779  0.3679  0.3679  0.0864  0.1250  0.2441  0.2441  0.1473
  0.1473  0.1552  0.2477  0.2477  0.2571  0.2475  0.1966  0.1966  0.1905  0.2372
  0.2180  0.2180  0.2232  0.2232  0.2276  0.1999  0.2053

  free energy =  -0.197239561607E+04  energy without entropy=  -0.197277238605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4043: real time    0.1035
    SETDIJ:  cpu time    0.3295: real time    0.0829
     EDDAV:  cpu time   77.7972: real time   19.7719
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   78.5490: real time   19.9624

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4814687E-04  (-0.3706815E-04)
 number of electron    3071.9999099 magnetization 
 augmentation part      927.8392061 magnetization 

  free energy =  -0.197239556792E+04  energy without entropy=  -0.197277248448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6285: real time    0.4072
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6259: real time    2.1574
    FORCOR:  cpu time    1.0452: real time    0.2610
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1313: real time    0.0328
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.39556792 eV

  energy  without entropy=    -1972.77248448  energy(sigma->0) =    -1972.52120677
 
 d Force = 0.1708774E+00[ 0.415E-01, 0.300E+00]  d Energy = 0.1715325E+00-0.655E-03
 d Force = 0.1631940E+02[ 0.504E+01, 0.276E+02]  d Ewald  = 0.1632135E+02-0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0550: real time    0.2720


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0268: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.395568  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.026368 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4478: real time   10.9253
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   14.1590: real time    3.5416
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time  649.6861: real time  165.4897


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1300: real time    0.2842
    SETDIJ:  cpu time    0.7044: real time    0.1762
     EDDAV:  cpu time  123.1020: real time   31.1368
       DOS:  cpu time    0.7319: real time    0.1968
    CHARGE:  cpu time    1.5546: real time    0.3911
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  127.2725: real time   32.1977

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1356717E+00  (-0.1751674E-01)
 number of electron    3071.9999496 magnetization 
 augmentation part      927.8541979 magnetization 

  free energy =  -0.197253128780E+04  energy without entropy=  -0.197289546325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4062: real time    0.1063
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  125.9302: real time   31.8208
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6238: real time    0.4060
    MIXING:  cpu time    0.1395: real time    0.0349
    --------------------------------------------
      LOOP:  cpu time  128.4430: real time   32.4541

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1924625E-01  (-0.1936591E-01)
 number of electron    3071.9999496 magnetization 
 augmentation part      927.8448926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  1.2467  1.2467  1.0046  1.0046  0.8096  0.8096  0.7850  0.5494  0.5494  0.5947
  0.5947  0.4700  0.4700  0.3847  0.3847  0.3003  0.3003  0.0902  0.0902  0.1248
  0.1389  0.1563  0.1692  0.2576  0.2576  0.2518  0.2281  0.2281  0.1928  0.2067
  0.2067  0.1979  0.2386  0.2386  0.2180  0.2180  0.2157  0.2265  0.2265

  free energy =  -0.197255053405E+04  energy without entropy=  -0.197291542680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3973: real time    0.1034
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time  123.5484: real time   31.2220
       DOS:  cpu time    0.5383: real time   22.9795
    CHARGE:  cpu time    1.5480: real time    0.3931
    MIXING:  cpu time    0.1527: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time  126.5135: real time   54.8189

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3712511E-03  (-0.7991459E-03)
 number of electron    3071.9999496 magnetization 
 augmentation part      927.8466648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3958
  1.1141  1.1141  0.9084  0.9084  0.7644  0.7644  0.5964  0.5964  0.7082  0.5447
  0.5447  0.3900  0.2966  0.2966  0.0967  0.0967  0.3034  0.3034  0.1393  0.1393
  0.1608  0.2549  0.2549  0.2567  0.1743  0.1972  0.1972  0.2403  0.2215  0.2215
  0.2234  0.2142  0.2142  0.1940  0.2010

  free energy =  -0.197255016280E+04  energy without entropy=  -0.197291406614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8246: real time    0.2597
    SETDIJ:  cpu time    0.3250: real time    0.0814
     EDDAV:  cpu time  121.4237: real time   30.6902
       DOS:  cpu time    0.0158: real time    0.0043
    CHARGE:  cpu time    1.6311: real time    0.4073
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  124.3440: real time   31.4739

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3384135E-04  (-0.1304689E-03)
 number of electron    3071.9999496 magnetization 
 augmentation part      927.8466115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3971
  1.1122  1.1122  0.9766  0.9766  0.6657  0.6657  0.7313  0.7313  0.7085  0.5559
  0.5559  0.3918  0.2983  0.2983  0.0971  0.0971  0.2953  0.2953  0.1332  0.1332
  0.1625  0.1625  0.2706  0.1979  0.1979  0.2492  0.2492  0.2373  0.2373  0.2237
  0.2237  0.2271  0.2172  0.2172  0.1937  0.1962

  free energy =  -0.197255019664E+04  energy without entropy=  -0.197291472377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4095: real time    0.1068
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time   81.3134: real time   20.6491
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   82.0663: real time   20.8420

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4529348E-04  (-0.2765935E-04)
 number of electron    3071.9999496 magnetization 
 augmentation part      927.8466115 magnetization 

  free energy =  -0.197255015134E+04  energy without entropy=  -0.197291439140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5950: real time    0.3988
    FORLOC:  cpu time    0.5505: real time    0.1377
    FORNL :  cpu time    8.6171: real time    2.1552
    FORCOR:  cpu time    1.0445: real time    0.2607
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1259: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.55015134 eV

  energy  without entropy=    -1972.91439140  energy(sigma->0) =    -1972.67156470
 
 d Force = 0.1537517E+00[ 0.243E-01, 0.283E+00]  d Energy = 0.1545834E+00-0.832E-03
 d Force = 0.1462602E+02[ 0.329E+01, 0.260E+02]  d Ewald  = 0.1462789E+02-0.187E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0444: real time    0.2677


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.550151  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.180951 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4888: real time   10.9102
    FEWALD:  cpu time    0.1527: real time    0.0388
    ORTHCH:  cpu time   13.6719: real time    3.4195
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  655.0720: real time  189.7006


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8033: real time    0.2022
    SETDIJ:  cpu time    1.4290: real time    0.3574
     EDDAV:  cpu time  125.6749: real time   31.7592
       DOS:  cpu time    0.4361: real time    0.1479
    CHARGE:  cpu time    1.5591: real time    0.3925
    MIXING:  cpu time    0.0492: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time  129.9557: real time   32.8730

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1153884E+00  (-0.1854723E-01)
 number of electron    3072.0000096 magnetization 
 augmentation part      927.8524408 magnetization 

  free energy =  -0.197266558500E+04  energy without entropy=  -0.197301539278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6908: real time    0.1931
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time  123.8298: real time   31.2950
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6070: real time    0.4047
    MIXING:  cpu time    0.1407: real time    0.0328
    --------------------------------------------
      LOOP:  cpu time  126.6099: real time   32.0117

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1978291E-01  (-0.2014523E-01)
 number of electron    3072.0000096 magnetization 
 augmentation part      927.8480701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4057
  1.1287  1.1287  1.0063  1.0063  0.8469  0.8469  0.7037  0.7037  0.7333  0.5632
  0.5324  0.3482  0.3482  0.4042  0.3027  0.3027  0.0956  0.0956  0.3354  0.1328
  0.1328  0.1620  0.1620  0.2647  0.2647  0.1957  0.1957  0.1960  0.1960  0.2469
  0.2469  0.2236  0.2236  0.2163  0.2163  0.2245  0.2433  0.2403

  free energy =  -0.197268536791E+04  energy without entropy=  -0.197303518026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4064: real time    0.1059
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  123.1654: real time   31.1214
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6314: real time    0.4073
    MIXING:  cpu time    0.1365: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  125.6833: real time   31.7544

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3082491E-04  (-0.5856073E-03)
 number of electron    3072.0000097 magnetization 
 augmentation part      927.8494913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4114
  1.1385  1.1385  0.9317  0.9317  0.9671  0.9671  0.7118  0.7118  0.6668  0.6668
  0.5351  0.5351  0.3499  0.3499  0.4069  0.0947  0.0947  0.2824  0.2824  0.3333
  0.1318  0.1318  0.1603  0.1616  0.2647  0.2465  0.2465  0.1959  0.1959  0.1958
  0.1958  0.2263  0.2263  0.2125  0.2214  0.2214  0.2303  0.2438  0.2409

  free energy =  -0.197268539873E+04  energy without entropy=  -0.197303507485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3942: real time    0.1043
    SETDIJ:  cpu time    0.3353: real time    0.0848
     EDDAV:  cpu time  115.9916: real time   29.3278
       DOS:  cpu time    0.0170: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  116.7385: real time   29.5213

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1492706E-04  (-0.7469124E-04)
 number of electron    3072.0000097 magnetization 
 augmentation part      927.8494913 magnetization 

  free energy =  -0.197268541366E+04  energy without entropy=  -0.197303532641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6016: real time    0.4004
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6191: real time    2.1557
    FORCOR:  cpu time    1.0477: real time    0.2616
    FORHAR:  cpu time    0.6072: real time    0.1519
    MIXING:  cpu time    0.1471: real time    0.0368
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.68541366 eV

  energy  without entropy=    -1973.03532641  energy(sigma->0) =    -1972.80205124
 
 d Force = 0.1348411E+00[ 0.523E-02, 0.264E+00]  d Energy = 0.1352623E+00-0.421E-03
 d Force = 0.1264019E+02[ 0.126E+01, 0.240E+02]  d Ewald  = 0.1264205E+02-0.186E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0274: real time    0.2630


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0272: real time    0.0117

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.685414  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.316213 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6330: real time   10.8937
    FEWALD:  cpu time    0.1490: real time    0.0378
    ORTHCH:  cpu time   14.1202: real time    3.5313
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  566.3110: real time  144.2477


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3815: real time    0.3472
    SETDIJ:  cpu time    1.2643: real time    0.3162
     EDDAV:  cpu time  127.6370: real time   32.2528
       DOS:  cpu time    0.5030: real time    0.1259
    CHARGE:  cpu time    1.5887: real time    0.3972
    MIXING:  cpu time    0.0448: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  132.4221: real time   33.4514

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.9473551E-01  (-0.1918873E-01)
 number of electron    3072.0000749 magnetization 
 augmentation part      927.8508174 magnetization 

  free energy =  -0.197278013424E+04  energy without entropy=  -0.197311512305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1060
    SETDIJ:  cpu time    0.3291: real time    0.0827
     EDDAV:  cpu time  126.8925: real time   32.0623
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6055: real time    0.4030
    MIXING:  cpu time    0.1298: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.3783: real time   32.6892

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2265813E-01  (-0.2126186E-01)
 number of electron    3072.0000750 magnetization 
 augmentation part      927.8537518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4063
  1.0104  1.0104  0.9681  0.9681  0.9441  0.9441  0.6347  0.6347  0.6536  0.5546
  0.4476  0.4476  0.3570  0.3570  0.3745  0.1001  0.1105  0.3037  0.1335  0.2272
  0.2272  0.2639  0.2639  0.1611  0.1717  0.1717  0.2234  0.2234  0.2030  0.2030
  0.2078  0.2078  0.2315  0.2315  0.2274  0.2274

  free energy =  -0.197280279237E+04  energy without entropy=  -0.197313723361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3946: real time    0.1052
    SETDIJ:  cpu time    0.3271: real time    0.0821
     EDDAV:  cpu time  126.5003: real time   31.9616
       DOS:  cpu time    0.0191: real time    0.0050
    CHARGE:  cpu time    1.6321: real time    0.4081
    MIXING:  cpu time    0.1315: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  129.0098: real time   32.5969

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2757662E-02  (-0.2408777E-02)
 number of electron    3072.0000749 magnetization 
 augmentation part      927.8491537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4072
  1.0333  1.0333  0.9661  0.9661  0.9435  0.9435  0.6087  0.6087  0.6525  0.5676
  0.5676  0.5118  0.3722  0.3722  0.4191  0.0981  0.1091  0.1205  0.2878  0.1522
  0.2400  0.2400  0.1620  0.2564  0.2564  0.1823  0.1823  0.2425  0.2425  0.2020
  0.2020  0.2190  0.2190  0.2158  0.2158  0.2271  0.2271

  free energy =  -0.197280003471E+04  energy without entropy=  -0.197313568780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4929: real time    0.1319
    SETDIJ:  cpu time    0.3330: real time    0.0841
     EDDAV:  cpu time  134.2339: real time   33.8994
       DOS:  cpu time    0.0281: real time    0.0044
    CHARGE:  cpu time    1.6183: real time    0.4046
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  136.8334: real time   34.5559

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.1575693E-04  (-0.4117461E-03)
 number of electron    3072.0000750 magnetization 
 augmentation part      927.8485853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4129
  1.0810  1.0810  0.9491  0.9491  0.9634  0.9634  0.7128  0.7128  0.7138  0.6189
  0.6189  0.5061  0.3744  0.3744  0.4189  0.0853  0.1069  0.1191  0.1414  0.1575
  0.1575  0.2806  0.2644  0.2644  0.2387  0.2387  0.2474  0.2474  0.1874  0.1874
  0.2017  0.2017  0.2232  0.2232  0.2139  0.2139  0.2255  0.2255

  free energy =  -0.197280001895E+04  energy without entropy=  -0.197313496135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3960: real time    0.1042
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  122.2305: real time   30.8863
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6287: real time    0.4073
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  124.7366: real time   31.5182

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5748717E-04  (-0.1352848E-03)
 number of electron    3072.0000749 magnetization 
 augmentation part      927.8512165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4137
  1.1223  1.1223  0.9686  0.9686  0.9442  0.9442  0.7526  0.7526  0.7138  0.6222
  0.6222  0.5106  0.4323  0.3745  0.3745  0.0828  0.0956  0.1125  0.1331  0.2888
  0.2888  0.2469  0.2469  0.1581  0.1669  0.1761  0.2586  0.2586  0.2316  0.2316
  0.1990  0.1990  0.2080  0.2080  0.2280  0.2280  0.2296  0.2209  0.2113

  free energy =  -0.197279996146E+04  energy without entropy=  -0.197313492112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3964: real time    0.1031
    SETDIJ:  cpu time    0.3363: real time    0.0851
     EDDAV:  cpu time   91.0708: real time   23.0945
       DOS:  cpu time    0.5383: real time   35.2670
    --------------------------------------------
      LOOP:  cpu time   92.3403: real time   58.5534

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.7083273E-04  (-0.5840097E-04)
 number of electron    3072.0000749 magnetization 
 augmentation part      927.8512165 magnetization 

  free energy =  -0.197279989063E+04  energy without entropy=  -0.197313510125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5489: real time    0.3891
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.4774: real time    2.1202
    FORCOR:  cpu time    1.0469: real time    0.2613
    FORHAR:  cpu time    0.6033: real time    0.1520
    MIXING:  cpu time    0.1443: real time    0.0363
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.79989063 eV

  energy  without entropy=    -1973.13510125  energy(sigma->0) =    -1972.91162750
 
 d Force = 0.1142247E+00[-0.159E-01, 0.244E+00]  d Energy = 0.1144770E+00-0.252E-03
 d Force = 0.1040018E+02[-0.103E+01, 0.218E+02]  d Ewald  = 0.1040212E+02-0.193E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2682: real time    0.3539


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.799891  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.430690 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2168: real time   11.0458
    FEWALD:  cpu time    0.1508: real time    0.0384
    ORTHCH:  cpu time   13.9714: real time    3.4936
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  811.0976: real time  242.1240


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2369: real time    0.3110
    SETDIJ:  cpu time    0.6738: real time    0.1695
     EDDAV:  cpu time  132.0802: real time   33.4288
       DOS:  cpu time    0.5099: real time    0.1293
    CHARGE:  cpu time    1.5797: real time    0.3932
    MIXING:  cpu time    0.0450: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  136.1275: real time   34.4437

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.7133112E-01  (-0.1971547E-01)
 number of electron    3072.0001117 magnetization 
 augmentation part      927.8564888 magnetization 

  free energy =  -0.197287129258E+04  energy without entropy=  -0.197319173343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4032: real time    0.1053
    SETDIJ:  cpu time    0.3337: real time    0.0841
     EDDAV:  cpu time  128.7978: real time   32.5330
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6189: real time    0.4048
    MIXING:  cpu time    0.1248: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  131.2957: real time   33.1628

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2419185E-01  (-0.2378879E-01)
 number of electron    3072.0001116 magnetization 
 augmentation part      927.8480006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4167
  1.1466  1.1466  0.9467  0.9467  0.9458  0.9052  0.9052  0.7959  0.7959  0.5641
  0.4660  0.3215  0.3215  0.0889  0.0954  0.3014  0.3014  0.1105  0.1426  0.1640
  0.1728  0.1770  0.2402  0.2402  0.2612  0.2612  0.2613  0.2008  0.2008  0.2358
  0.2358  0.2381  0.2074  0.2185  0.2185  0.2210

  free energy =  -0.197289548443E+04  energy without entropy=  -0.197321614201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3938: real time    0.1037
    SETDIJ:  cpu time    0.3656: real time    0.0948
     EDDAV:  cpu time  121.3909: real time   30.6803
       DOS:  cpu time    0.0190: real time    0.0049
    CHARGE:  cpu time    1.6141: real time    0.4066
    MIXING:  cpu time    0.1272: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  123.9090: real time   31.3216

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2705042E-02  (-0.2666659E-02)
 number of electron    3072.0001117 magnetization 
 augmentation part      927.8432458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4185
  1.1464  1.1464  0.9510  0.9510  1.0358  0.9043  0.9043  0.7907  0.7907  0.5657
  0.4774  0.4317  0.3252  0.3252  0.0876  0.0948  0.2936  0.2936  0.1099  0.1385
  0.2383  0.2383  0.2617  0.2592  0.2592  0.1640  0.1713  0.1769  0.2391  0.2391
  0.1976  0.1976  0.2064  0.2064  0.2273  0.2183  0.2183

  free energy =  -0.197289277939E+04  energy without entropy=  -0.197321371500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4064: real time    0.1036
    SETDIJ:  cpu time    0.3373: real time    0.0854
     EDDAV:  cpu time  122.6287: real time   30.9947
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6196: real time    0.4050
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  125.1438: real time   31.6263

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1015686E-03  (-0.3742050E-03)
 number of electron    3072.0001117 magnetization 
 augmentation part      927.8399454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4197
  1.1529  1.1529  1.0842  0.9585  0.9585  0.9043  0.9043  0.7925  0.7925  0.6317
  0.5338  0.4657  0.3357  0.3357  0.0878  0.0916  0.1051  0.2952  0.2952  0.1443
  0.2368  0.2368  0.2639  0.2639  0.2573  0.2573  0.1641  0.1641  0.1712  0.1943
  0.1943  0.2297  0.2297  0.2102  0.2102  0.2185  0.2185  0.2047

  free energy =  -0.197289288096E+04  energy without entropy=  -0.197321345336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3926: real time    0.1050
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  112.7815: real time   28.5251
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  113.5183: real time   28.7163

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.7103238E-04  (-0.7456943E-04)
 number of electron    3072.0001117 magnetization 
 augmentation part      927.8399454 magnetization 

  free energy =  -0.197289280993E+04  energy without entropy=  -0.197321348970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6195: real time    0.4049
    FORLOC:  cpu time    0.5383: real time    0.1372
    FORNL :  cpu time    8.6260: real time    2.1550
    FORCOR:  cpu time    1.0486: real time    0.2618
    FORHAR:  cpu time    0.6064: real time    0.1517
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.89280993 eV

  energy  without entropy=    -1973.21348970  energy(sigma->0) =    -1972.99970319
 
 d Force = 0.9287208E-01[-0.367E-01, 0.222E+00]  d Energy = 0.9291929E-01-0.472E-04
 d Force = 0.7949118E+01[-0.352E+01, 0.194E+02]  d Ewald  = 0.7951114E+01-0.200E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0581: real time    0.2726


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0205: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.892810  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.523610 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.7680: real time   10.9365
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.9643: real time    3.4918
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  697.3034: real time  177.3620


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.9836: real time    0.2462
    SETDIJ:  cpu time    1.2455: real time    0.3122
     EDDAV:  cpu time  132.5507: real time   33.4966
       DOS:  cpu time    0.3681: real time    0.1128
    CHARGE:  cpu time    1.8199: real time    0.4575
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  137.0174: real time   34.6378

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.5099786E-01  (-0.1991565E-01)
 number of electron    3072.0000976 magnetization 
 augmentation part      927.8220057 magnetization 

  free energy =  -0.197294387882E+04  energy without entropy=  -0.197325146547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4154: real time    0.1119
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  125.1881: real time   31.6291
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6246: real time    0.4076
    MIXING:  cpu time    0.1558: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  127.7283: real time   32.2724

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2047776E-01  (-0.2136436E-01)
 number of electron    3072.0000977 magnetization 
 augmentation part      927.8293126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4148
  1.2132  1.2132  1.0540  0.9482  0.9482  0.8531  0.8531  0.5981  0.5981  0.5060
  0.4407  0.3802  0.3802  0.0913  0.0913  0.3255  0.1200  0.1350  0.2646  0.2646
  0.2374  0.2374  0.1723  0.1723  0.2604  0.2554  0.1811  0.1914  0.2221  0.2221
  0.2270  0.2270  0.2007  0.2111  0.2224

  free energy =  -0.197296435658E+04  energy without entropy=  -0.197327215568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4270: real time    0.1120
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  121.1000: real time   30.6086
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6136: real time    0.4045
    MIXING:  cpu time    0.1188: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  123.6017: real time   31.2423

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3726163E-04  (-0.1152345E-02)
 number of electron    3072.0000976 magnetization 
 augmentation part      927.8319477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4191
  1.2340  1.1710  1.1710  0.9390  0.9390  0.8690  0.8690  0.6788  0.6788  0.5141
  0.4816  0.3873  0.3873  0.3218  0.0915  0.0915  0.2725  0.2725  0.1191  0.1351
  0.2420  0.2420  0.1739  0.1739  0.1791  0.1906  0.2525  0.2184  0.2184  0.2025
  0.2111  0.2270  0.2270  0.2225  0.2380  0.2433

  free energy =  -0.197296439384E+04  energy without entropy=  -0.197327183574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3996: real time    0.1054
    SETDIJ:  cpu time    0.3576: real time    0.0891
     EDDAV:  cpu time  125.5407: real time   31.7174
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6299: real time    0.4075
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  128.0739: real time   32.3556

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1405539E-03  (-0.2918323E-03)
 number of electron    3072.0000977 magnetization 
 augmentation part      927.8348862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4270
  1.6311  1.1444  1.1444  0.9212  0.9212  0.8773  0.8773  0.7235  0.7235  0.5081
  0.4919  0.3997  0.3997  0.0907  0.0907  0.3084  0.2938  0.2938  0.1188  0.1355
  0.2576  0.2576  0.1783  0.1783  0.1755  0.2141  0.2141  0.1885  0.2505  0.2390
  0.2390  0.2285  0.2285  0.2032  0.2159  0.2159  0.2193

  free energy =  -0.197296425329E+04  energy without entropy=  -0.197327207040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4005: real time    0.1059
    SETDIJ:  cpu time    0.3365: real time    0.0849
     EDDAV:  cpu time  107.6969: real time   27.2583
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  108.4516: real time   27.4537

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.7824221E-04  (-0.8969202E-04)
 number of electron    3072.0000977 magnetization 
 augmentation part      927.8348862 magnetization 

  free energy =  -0.197296417504E+04  energy without entropy=  -0.197327190300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6021: real time    0.4005
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6317: real time    2.1588
    FORCOR:  cpu time    1.0502: real time    0.2626
    FORHAR:  cpu time    0.5959: real time    0.1516
    MIXING:  cpu time    0.1278: real time    0.0318
    OFIELD:  cpu time    0.0124: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.96417504 eV

  energy  without entropy=    -1973.27190300  energy(sigma->0) =    -1973.06675103
 
 d Force = 0.7171344E-01[-0.584E-01, 0.202E+00]  d Energy = 0.7136512E-01 0.348E-03
 d Force = 0.5335488E+01[-0.617E+01, 0.168E+02]  d Ewald  = 0.5337616E+01-0.213E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0676: real time    0.2762


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0206: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.964175  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.594975 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3196: real time   10.8711
    FEWALD:  cpu time    0.1495: real time    0.0380
    ORTHCH:  cpu time   14.1329: real time    3.5338
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  691.9999: real time  176.0618


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3811: real time    0.0970
    SETDIJ:  cpu time    1.3102: real time    0.3277
     EDDAV:  cpu time  130.1865: real time   32.8875
       DOS:  cpu time    0.0455: real time    0.0115
    CHARGE:  cpu time    1.5729: real time    0.3933
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  133.5461: real time   33.7295

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3015499E-01  (-0.2158569E-01)
 number of electron    3072.0000455 magnetization 
 augmentation part      927.8380551 magnetization 

  free energy =  -0.197299440827E+04  energy without entropy=  -0.197329057819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4002: real time    0.1045
    SETDIJ:  cpu time    0.3301: real time    0.0830
     EDDAV:  cpu time  126.8841: real time   32.0554
       DOS:  cpu time    0.0169: real time    0.0044
    CHARGE:  cpu time    1.6231: real time    0.4057
    MIXING:  cpu time    0.1364: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  129.3911: real time   32.6872

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2155937E-01  (-0.2212737E-01)
 number of electron    3072.0000455 magnetization 
 augmentation part      927.8390641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4334
  1.6742  1.2051  1.2051  0.8880  0.8880  0.8835  0.8835  0.8660  0.8660  0.5155
  0.4395  0.4395  0.4497  0.4497  0.0904  0.0904  0.3416  0.1155  0.1342  0.2835
  0.2835  0.1732  0.1791  0.1791  0.1862  0.2401  0.2401  0.2596  0.2163  0.2163
  0.2501  0.2001  0.2078  0.2296  0.2296  0.2214  0.2214  0.2305  0.2305

  free energy =  -0.197301596765E+04  energy without entropy=  -0.197331323108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4226: real time    0.1100
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  124.6905: real time   31.5017
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6365: real time    0.4092
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  127.2420: real time   32.1442

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3116552E-03  (-0.1063856E-02)
 number of electron    3072.0000455 magnetization 
 augmentation part      927.8353715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4276
  1.5066  1.1571  1.1571  0.8874  0.8874  0.7880  0.7880  0.7298  0.6473  0.4855
  0.4855  0.4873  0.3785  0.0932  0.0948  0.3145  0.1299  0.2755  0.2755  0.1609
  0.2373  0.2373  0.1798  0.1798  0.1814  0.2508  0.2502  0.1963  0.1963  0.2347
  0.2347  0.2162  0.2162  0.2164  0.2083

  free energy =  -0.197301565599E+04  energy without entropy=  -0.197331230616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4074: real time    0.1063
    SETDIJ:  cpu time    0.3256: real time    0.0816
     EDDAV:  cpu time  122.6941: real time   31.0109
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6158: real time    0.4040
    MIXING:  cpu time    0.1230: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  125.1829: real time   31.6379

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1487999E-03  (-0.2297724E-03)
 number of electron    3072.0000455 magnetization 
 augmentation part      927.8349580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4241
  1.5060  1.1611  1.1611  0.8930  0.8930  0.7808  0.7808  0.7084  0.7084  0.4995
  0.4995  0.4900  0.3796  0.0926  0.0952  0.3193  0.1277  0.2929  0.2686  0.2686
  0.1579  0.2488  0.2488  0.1681  0.1792  0.1792  0.1837  0.2217  0.2217  0.1994
  0.2358  0.2091  0.2241  0.2241  0.2204  0.2204

  free energy =  -0.197301580479E+04  energy without entropy=  -0.197331260080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4117: real time    0.1077
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  105.1420: real time   26.6127
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6370: real time    0.4093
    MIXING:  cpu time    0.1281: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  107.6614: real time   27.2475

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.1513737E-03  (-0.1027699E-03)
 number of electron    3072.0000455 magnetization 
 augmentation part      927.8344409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4270
  1.5028  1.1696  1.1696  0.9103  0.9103  0.7693  0.7457  0.7457  0.6030  0.6030
  0.5438  0.5438  0.4823  0.3763  0.0935  0.0935  0.2975  0.1255  0.2638  0.2638
  0.2627  0.2627  0.1570  0.1600  0.2349  0.2349  0.1773  0.1773  0.1865  0.2396
  0.2006  0.2006  0.2191  0.2191  0.2083  0.2281  0.2186

  free energy =  -0.197301565342E+04  energy without entropy=  -0.197331249881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4005: real time    0.1046
    SETDIJ:  cpu time    0.3631: real time    0.0940
     EDDAV:  cpu time   86.7493: real time   22.0124
       DOS:  cpu time    0.0161: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   87.5275: real time   22.2151

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.2218934E-04  (-0.3514929E-04)
 number of electron    3072.0000455 magnetization 
 augmentation part      927.8344409 magnetization 

  free energy =  -0.197301563123E+04  energy without entropy=  -0.197331221610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6042: real time    0.4011
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6184: real time    2.1555
    FORCOR:  cpu time    1.0572: real time    0.2649
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1297: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.01563123 eV

  energy  without entropy=    -1973.31221610  energy(sigma->0) =    -1973.11449285
 
 d Force = 0.5127181E-01[-0.779E-01, 0.180E+00]  d Energy = 0.5145618E-01-0.184E-03
 d Force = 0.2602818E+01[-0.892E+01, 0.141E+02]  d Ewald  = 0.2605075E+01-0.226E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0420: real time    0.2671


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.015631  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.646431 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4657: real time   10.8902
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.9995: real time    3.5030
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  777.3502: real time  197.6605


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3402: real time    0.3369
    SETDIJ:  cpu time    1.1597: real time    0.2904
     EDDAV:  cpu time  133.4629: real time   33.6993
       DOS:  cpu time    0.5930: real time    0.1483
    CHARGE:  cpu time    1.5761: real time    0.3941
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  138.1826: real time   34.8817

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1232566E-01  (-0.2065304E-01)
 number of electron    3071.9999895 magnetization 
 augmentation part      927.8375926 magnetization 

  free energy =  -0.197302797908E+04  energy without entropy=  -0.197331656317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4053: real time    0.1073
    SETDIJ:  cpu time    0.3339: real time    0.0831
     EDDAV:  cpu time  126.9347: real time   32.0752
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6091: real time    0.4024
    MIXING:  cpu time    0.1392: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time  129.4397: real time   32.7072

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2216022E-01  (-0.2283920E-01)
 number of electron    3071.9999894 magnetization 
 augmentation part      927.8319817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4365
  1.5088  1.1822  1.1822  1.0178  1.0178  0.9163  0.8272  0.8272  0.7685  0.7685
  0.4851  0.4851  0.4894  0.3725  0.0886  0.0950  0.1239  0.1275  0.2985  0.2748
  0.2748  0.2655  0.2655  0.1560  0.2579  0.2363  0.2363  0.1773  0.1870  0.1870
  0.1947  0.1947  0.2048  0.2048  0.2210  0.2210  0.2339  0.2221  0.2269

  free energy =  -0.197305013930E+04  energy without entropy=  -0.197333693894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3923: real time    0.1038
    SETDIJ:  cpu time    0.3300: real time    0.0831
     EDDAV:  cpu time  124.2221: real time   31.3938
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6271: real time    0.4068
    MIXING:  cpu time    0.1485: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  126.7370: real time   32.0290

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2825285E-03  (-0.9958715E-03)
 number of electron    3071.9999895 magnetization 
 augmentation part      927.8298150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4448
  1.5216  1.1897  1.1897  0.9211  0.9211  0.8816  0.8816  0.7882  0.7882  0.5134
  0.5134  0.4501  0.4501  0.0924  0.0987  0.3092  0.1297  0.2752  0.2752  0.2832
  0.1427  0.1516  0.2408  0.2408  0.1840  0.1840  0.1879  0.1949  0.2082  0.2367
  0.2221  0.2221  0.2255  0.2255  0.2268

  free energy =  -0.197304985677E+04  energy without entropy=  -0.197333791388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4008: real time    0.1057
    SETDIJ:  cpu time    0.3329: real time    0.0841
     EDDAV:  cpu time  123.9990: real time   31.3295
       DOS:  cpu time    0.0109: real time    0.0042
    CHARGE:  cpu time    1.6260: real time    0.4051
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  126.4937: real time   31.9597

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.9597314E-04  (-0.1857173E-03)
 number of electron    3071.9999895 magnetization 
 augmentation part      927.8299419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4423
  1.5213  1.1921  1.1921  0.9270  0.9270  0.8837  0.8837  0.7981  0.7981  0.5467
  0.5467  0.4494  0.4494  0.0924  0.0985  0.3233  0.1259  0.1400  0.2952  0.2711
  0.2711  0.1526  0.2660  0.1925  0.1925  0.1899  0.1899  0.2234  0.2234  0.2285
  0.2285  0.2072  0.2159  0.2281  0.2263  0.2241

  free energy =  -0.197304995275E+04  energy without entropy=  -0.197333780912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4033: real time    0.1061
    SETDIJ:  cpu time    0.3257: real time    0.0816
     EDDAV:  cpu time  102.7177: real time   26.0053
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6301: real time    0.4076
    MIXING:  cpu time    0.1268: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time  105.2210: real time   26.6367

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.1154593E-03  (-0.7975172E-04)
 number of electron    3071.9999895 magnetization 
 augmentation part      927.8311733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4518
  1.5140  1.1788  1.1788  0.9876  0.9876  0.8218  0.8218  0.8864  0.8864  0.6885
  0.6885  0.5015  0.5015  0.0923  0.0985  0.3265  0.1179  0.2865  0.2865  0.2952
  0.1374  0.1530  0.2780  0.1805  0.1805  0.1936  0.1936  0.2368  0.2368  0.2066
  0.2298  0.2298  0.2198  0.2198  0.2272  0.2256  0.2215

  free energy =  -0.197304983729E+04  energy without entropy=  -0.197333766852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4013: real time    0.1058
    SETDIJ:  cpu time    0.3325: real time    0.0838
     EDDAV:  cpu time   85.2802: real time   21.6432
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   86.0315: real time   21.8372

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.7772062E-05  (-0.2741895E-04)
 number of electron    3071.9999895 magnetization 
 augmentation part      927.8311733 magnetization 

  free energy =  -0.197304982952E+04  energy without entropy=  -0.197333754868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5975: real time    0.3994
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6024: real time    2.1509
    FORCOR:  cpu time    1.0528: real time    0.2642
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1286: real time    0.0322
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.04982952 eV

  energy  without entropy=    -1973.33754868  energy(sigma->0) =    -1973.14573590
 
 d Force = 0.3383551E-01[-0.945E-01, 0.162E+00]  d Energy = 0.3419829E-01-0.363E-03
 d Force =-0.1821197E+00[-0.117E+02, 0.114E+02]  d Ewald  =-0.1797964E+00-0.232E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0786: real time    0.2794


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0412: real time    0.0141

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.049830  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.680629 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3809: real time   10.8968
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   14.4124: real time    3.6050
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  779.2032: real time  198.1551


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3821: real time    0.0976
    SETDIJ:  cpu time    1.1360: real time    0.2844
     EDDAV:  cpu time  130.6518: real time   33.0006
       DOS:  cpu time    0.7252: real time    0.1905
    CHARGE:  cpu time    1.2754: real time    2.4551
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  134.2206: real time   36.0409

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1090749E-02  (-0.1940054E-01)
 number of electron    3071.9999630 magnetization 
 augmentation part      927.8283736 magnetization 

  free energy =  -0.197304874654E+04  energy without entropy=  -0.197332929030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4041: real time    0.1057
    SETDIJ:  cpu time    0.3338: real time    0.0841
     EDDAV:  cpu time  126.7577: real time   32.0298
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6064: real time    0.4025
    MIXING:  cpu time    0.1363: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.2553: real time   32.6598

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2046620E-01  (-0.2071676E-01)
 number of electron    3071.9999630 magnetization 
 augmentation part      927.8306518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4628
  1.5576  1.5576  1.1642  1.1642  0.9116  0.9116  0.8818  0.8818  0.8271  0.8271
  0.7512  0.5141  0.5141  0.3257  0.3257  0.3318  0.0919  0.0973  0.1105  0.1366
  0.1495  0.2738  0.2738  0.1801  0.1801  0.2567  0.2415  0.2415  0.2304  0.2304
  0.1930  0.1952  0.2235  0.2235  0.2259  0.2051  0.2155  0.2155  0.2127

  free energy =  -0.197306921274E+04  energy without entropy=  -0.197335023846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3946: real time    0.1044
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  124.3544: real time   31.4214
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6362: real time    0.4092
    MIXING:  cpu time    0.1498: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  126.8787: real time   32.0585

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3220778E-03  (-0.9012653E-03)
 number of electron    3071.9999630 magnetization 
 augmentation part      927.8274100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4359
  1.4501  1.4501  1.3420  0.8715  0.8715  0.8442  0.7375  0.7375  0.6336  0.6336
  0.4303  0.4303  0.3187  0.3187  0.0907  0.1090  0.1146  0.1398  0.1558  0.2541
  0.2541  0.2639  0.2351  0.2351  0.2479  0.1777  0.2400  0.2306  0.2266  0.2138
  0.2138  0.2017  0.1992  0.1900  0.1935

  free energy =  -0.197306889066E+04  energy without entropy=  -0.197334976103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4057: real time    0.1059
    SETDIJ:  cpu time    0.3613: real time    0.0933
     EDDAV:  cpu time  125.9374: real time   31.8185
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6225: real time    0.4059
    MIXING:  cpu time    0.1250: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  128.4683: real time   32.4591

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1097154E-03  (-0.1806220E-03)
 number of electron    3071.9999630 magnetization 
 augmentation part      927.8271193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4325
  1.4478  1.4478  1.3801  0.8825  0.8825  0.8294  0.7404  0.7404  0.6718  0.6718
  0.4330  0.4330  0.0879  0.3180  0.3180  0.1062  0.1138  0.1365  0.1495  0.1620
  0.2717  0.2523  0.2523  0.2394  0.2394  0.2507  0.1831  0.2446  0.1911  0.1943
  0.2033  0.2087  0.2087  0.2269  0.2269  0.2232

  free energy =  -0.197306900038E+04  energy without entropy=  -0.197335047291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4022: real time    0.1046
    SETDIJ:  cpu time    0.3312: real time    0.0836
     EDDAV:  cpu time   91.0397: real time   23.0861
       DOS:  cpu time    0.0177: real time    0.0046
    CHARGE:  cpu time    1.6275: real time    0.4071
    MIXING:  cpu time    0.1213: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time   93.5383: real time   23.7173

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.1183207E-03  (-0.7017450E-04)
 number of electron    3071.9999630 magnetization 
 augmentation part      927.8279083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4300
  1.4535  1.4535  1.3775  0.8857  0.8857  0.8333  0.7510  0.7510  0.6525  0.6525
  0.4561  0.4561  0.3322  0.3322  0.3255  0.0874  0.1058  0.1033  0.1223  0.1492
  0.2710  0.1624  0.2191  0.2191  0.2501  0.2501  0.1847  0.2447  0.2369  0.2369
  0.2265  0.1943  0.2046  0.2046  0.2190  0.2091  0.2091

  free energy =  -0.197306888206E+04  energy without entropy=  -0.197335006487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1040
    SETDIJ:  cpu time    0.3307: real time    0.0821
     EDDAV:  cpu time   73.1092: real time   18.5973
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   73.8579: real time   18.7877

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.9347510E-05  (-0.1534677E-04)
 number of electron    3071.9999630 magnetization 
 augmentation part      927.8279083 magnetization 

  free energy =  -0.197306887271E+04  energy without entropy=  -0.197334984547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6021: real time    0.4006
    FORLOC:  cpu time    0.5514: real time    0.1378
    FORNL :  cpu time    8.6120: real time    2.1533
    FORCOR:  cpu time    1.0481: real time    0.2627
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1309: real time    0.0327
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.06887271 eV

  energy  without entropy=    -1973.34984547  energy(sigma->0) =    -1973.16253029
 
 d Force = 0.1853705E-01[-0.109E+00, 0.146E+00]  d Energy = 0.1904319E-01-0.506E-03
 d Force =-0.2996443E+01[-0.146E+02, 0.857E+01]  d Ewald  =-0.2994048E+01-0.240E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0654: real time    0.2750


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0310: real time    0.0122

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.068873  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.699672 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3016: real time   10.8715
    FEWALD:  cpu time    0.1510: real time    0.0384
    ORTHCH:  cpu time   13.6716: real time    3.4195
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  752.5082: real time  193.6220


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8684: real time    0.2264
    SETDIJ:  cpu time    1.2532: real time    0.3134
     EDDAV:  cpu time  122.2516: real time   30.9606
       DOS:  cpu time    0.4289: real time    0.1479
    CHARGE:  cpu time    1.5537: real time    0.3929
    MIXING:  cpu time    0.0476: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  126.4040: real time   32.0537

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1371588E-01  (-0.1817333E-01)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8260194 magnetization 

  free energy =  -0.197305516618E+04  energy without entropy=  -0.197333220328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3705: real time    0.0959
    SETDIJ:  cpu time    0.3336: real time    0.0818
     EDDAV:  cpu time  126.7331: real time   32.0271
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6217: real time    0.4055
    MIXING:  cpu time    0.1379: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  129.2169: real time   32.6494

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1949461E-01  (-0.1995289E-01)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8206212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  1.4960  1.4960  1.3139  1.0222  1.0222  0.8364  0.8364  0.7568  0.7395  0.7395
  0.5527  0.4745  0.4745  0.3234  0.3234  0.0891  0.1068  0.1032  0.1220  0.1457
  0.1601  0.2678  0.2367  0.2367  0.2567  0.2420  0.2420  0.2392  0.2392  0.1874
  0.1874  0.1996  0.2032  0.2032  0.2067  0.2196  0.2394  0.2324  0.2324

  free energy =  -0.197307466078E+04  energy without entropy=  -0.197335143068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4028: real time    0.1049
    SETDIJ:  cpu time    0.3671: real time    0.0955
     EDDAV:  cpu time  119.5987: real time   30.2351
       DOS:  cpu time    0.0181: real time    0.0047
    CHARGE:  cpu time    1.6299: real time    0.4075
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  122.1657: real time   30.8849

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1739441E-03  (-0.6913371E-03)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8198261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4424
  1.3859  1.3859  1.2689  1.0214  0.8712  0.8712  0.8842  0.6616  0.6115  0.6115
  0.4730  0.4730  0.3683  0.0898  0.3112  0.3112  0.1086  0.1250  0.1562  0.1583
  0.2362  0.2362  0.1813  0.1905  0.1905  0.2514  0.2514  0.2426  0.2426  0.2006
  0.2314  0.2314  0.2148  0.2148  0.2208

  free energy =  -0.197307448684E+04  energy without entropy=  -0.197335103562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3913: real time    0.1046
    SETDIJ:  cpu time    0.3292: real time    0.0828
     EDDAV:  cpu time  121.4089: real time   30.6878
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  122.1468: real time   30.8796

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.8688134E-05  (-0.9495401E-04)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8198261 magnetization 

  free energy =  -0.197307449553E+04  energy without entropy=  -0.197335116344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5964: real time    0.3991
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6457: real time    2.1618
    FORCOR:  cpu time    1.0467: real time    0.2622
    FORHAR:  cpu time    0.6092: real time    0.1523
    MIXING:  cpu time    0.1219: real time    0.0305
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.07449553 eV

  energy  without entropy=    -1973.35116344  energy(sigma->0) =    -1973.16671816
 
 d Force = 0.5388525E-02[-0.122E+00, 0.133E+00]  d Energy = 0.5622820E-02-0.234E-03
 d Force =-0.5797456E+01[-0.174E+02, 0.577E+01]  d Ewald  =-0.5794961E+01-0.250E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0601: real time    0.2728


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0253: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.074496  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.705295 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.8595: real time   10.9313
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.9761: real time    3.4948
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  567.6911: real time  144.6464


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8151: real time    0.2056
    SETDIJ:  cpu time    1.4403: real time    0.4117
     EDDAV:  cpu time  116.2063: real time   29.4372
       DOS:  cpu time    0.7825: real time    0.2478
    CHARGE:  cpu time    1.5539: real time    0.3931
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  120.8472: real time   30.7079

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.2208410E-01  (-0.1566589E-01)
 number of electron    3071.9999529 magnetization 
 augmentation part      927.8106760 magnetization 

  free energy =  -0.197305240274E+04  energy without entropy=  -0.197332667011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4045: real time    0.1079
    SETDIJ:  cpu time    0.3333: real time    0.0823
     EDDAV:  cpu time  123.5642: real time   31.2264
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6169: real time    0.4043
    MIXING:  cpu time    0.1292: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  126.0653: real time   31.8577

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1892760E-01  (-0.1755998E-01)
 number of electron    3071.9999529 magnetization 
 augmentation part      927.8121933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  1.3940  1.3940  1.3365  1.0770  0.8675  0.8675  0.8952  0.6667  0.5965  0.5452
  0.5452  0.4375  0.4375  0.3640  0.3640  0.0898  0.1043  0.1178  0.2616  0.2616
  0.2378  0.2378  0.1547  0.1631  0.1631  0.2438  0.2438  0.2354  0.2354  0.1809
  0.1903  0.1903  0.2007  0.2171  0.2171  0.2222  0.2190

  free energy =  -0.197307133034E+04  energy without entropy=  -0.197334550408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4203: real time    0.1095
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  125.0819: real time   31.6136
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6351: real time    0.4088
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  127.6139: real time   32.2513

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2969016E-02  (-0.2178823E-02)
 number of electron    3071.9999529 magnetization 
 augmentation part      927.8116008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4399
  1.3957  1.3957  1.3499  1.0967  0.8700  0.8700  0.8900  0.6713  0.6226  0.6226
  0.5241  0.5241  0.4773  0.3939  0.3939  0.0897  0.0972  0.0972  0.1251  0.1525
  0.1555  0.2756  0.2561  0.2561  0.2675  0.1841  0.1922  0.1922  0.2328  0.2328
  0.2443  0.2443  0.2467  0.2005  0.2164  0.2164  0.2227  0.2191

  free energy =  -0.197306836132E+04  energy without entropy=  -0.197334321414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4000: real time    0.1072
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  132.0328: real time   33.3441
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6272: real time    0.4070
    MIXING:  cpu time    0.1367: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  134.5408: real time   33.9788

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.4275108E-04  (-0.2963207E-03)
 number of electron    3071.9999529 magnetization 
 augmentation part      927.8111897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4449
  1.4050  1.4050  1.3489  1.1212  0.9587  0.8668  0.8668  0.7160  0.7160  0.6726
  0.5931  0.5931  0.4341  0.3941  0.3941  0.0904  0.0920  0.0986  0.1243  0.3025
  0.1531  0.1531  0.2607  0.2607  0.2657  0.1829  0.1922  0.1922  0.2324  0.2324
  0.2441  0.2441  0.2466  0.2011  0.2194  0.2194  0.2125  0.2240  0.2198

  free energy =  -0.197306840407E+04  energy without entropy=  -0.197334290882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5323: real time    0.1459
    SETDIJ:  cpu time    0.3341: real time    0.0847
     EDDAV:  cpu time  110.0635: real time   27.8522
       DOS:  cpu time    0.0246: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time  110.9575: real time   28.0905

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.7230061E-04  (-0.7719990E-04)
 number of electron    3071.9999529 magnetization 
 augmentation part      927.8111897 magnetization 

  free energy =  -0.197306833177E+04  energy without entropy=  -0.197334309133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5982: real time    0.3996
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.6125: real time    2.1536
    FORCOR:  cpu time    1.0823: real time    0.2744
    FORHAR:  cpu time    0.6067: real time    0.1518
    MIXING:  cpu time    0.1467: real time    0.0367
    OFIELD:  cpu time    0.0027: real time    0.0008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.06833177 eV

  energy  without entropy=    -1973.34309133  energy(sigma->0) =    -1973.15991829
 
 d Force =-0.5981509E-02[-0.134E+00, 0.122E+00]  d Energy =-0.6163756E-02 0.182E-03
 d Force =-0.8531555E+01[-0.201E+02, 0.304E+01]  d Ewald  =-0.8529049E+01-0.251E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2559: real time    0.7098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0279: real time    0.0130

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.068332  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.699132 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.1512: real time   11.4361
    FEWALD:  cpu time    0.1566: real time    0.0399
    ORTHCH:  cpu time   14.0733: real time    3.5201
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  687.1702: real time  175.9987


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3332: real time    0.3354
    SETDIJ:  cpu time    0.7844: real time    0.1962
     EDDAV:  cpu time  119.3679: real time   30.2768
       DOS:  cpu time    0.4903: real time    0.1226
    CHARGE:  cpu time    1.6416: real time    0.4105
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  123.6656: real time   31.3536

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.3226271E-01  (-0.1628845E-01)
 number of electron    3071.9999355 magnetization 
 augmentation part      927.8006610 magnetization 

  free energy =  -0.197303614136E+04  energy without entropy=  -0.197331007701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4115: real time    0.1082
    SETDIJ:  cpu time    0.3364: real time    0.0851
     EDDAV:  cpu time  125.7183: real time   31.7624
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6251: real time    0.4064
    MIXING:  cpu time    0.1244: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  128.2328: real time   32.3976

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2069440E-01  (-0.1916167E-01)
 number of electron    3071.9999355 magnetization 
 augmentation part      927.7971966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4363
  1.4320  1.3159  1.3159  0.9164  0.9164  0.8195  0.6800  0.6800  0.7175  0.7175
  0.6464  0.3755  0.3755  0.3727  0.0903  0.1042  0.1042  0.1257  0.1477  0.2851
  0.2851  0.1706  0.1706  0.1939  0.2372  0.2372  0.2544  0.2444  0.2444  0.2007
  0.2093  0.2127  0.2361  0.2247  0.2247  0.2235

  free energy =  -0.197305683576E+04  energy without entropy=  -0.197333375569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5095: real time    0.1451
    SETDIJ:  cpu time    0.3269: real time    0.0819
     EDDAV:  cpu time  124.8382: real time   31.5396
       DOS:  cpu time    0.0238: real time    0.0066
    CHARGE:  cpu time    1.6128: real time    0.4033
    MIXING:  cpu time    0.1326: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  127.4497: real time   32.2120

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3170800E-02  (-0.2194591E-02)
 number of electron    3071.9999355 magnetization 
 augmentation part      927.7978682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4356
  1.4398  1.3346  1.3346  0.9196  0.9196  0.8316  0.7150  0.7150  0.6573  0.6573
  0.6777  0.3935  0.3935  0.4072  0.3496  0.0903  0.1034  0.1034  0.1231  0.1474
  0.1648  0.1672  0.2723  0.2723  0.2555  0.2369  0.2369  0.2447  0.2447  0.1954
  0.1954  0.2078  0.2078  0.2353  0.2223  0.2223  0.2215

  free energy =  -0.197305366496E+04  energy without entropy=  -0.197332785403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5521: real time    0.1553
    SETDIJ:  cpu time    0.3301: real time    0.0830
     EDDAV:  cpu time  128.9039: real time   32.5608
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6251: real time    0.4063
    MIXING:  cpu time    0.1313: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  131.5552: real time   33.2412

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.8220953E-04  (-0.2830944E-03)
 number of electron    3071.9999355 magnetization 
 augmentation part      927.7970880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4359
  1.4200  1.3385  1.3385  0.9189  0.9189  0.8826  0.7758  0.7119  0.7119  0.6321
  0.6321  0.5893  0.3829  0.3829  0.3388  0.0906  0.0993  0.1072  0.1248  0.1470
  0.1624  0.1624  0.2705  0.2705  0.2521  0.2521  0.2541  0.2351  0.2351  0.2148
  0.2148  0.1924  0.2024  0.2024  0.2352  0.2223  0.2223  0.2209

  free energy =  -0.197305374717E+04  energy without entropy=  -0.197332822313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4130: real time    0.1078
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time   92.6030: real time   23.4749
       DOS:  cpu time    0.0158: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   93.3577: real time   23.6682

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.3737444E-04  (-0.4990180E-04)
 number of electron    3071.9999355 magnetization 
 augmentation part      927.7970880 magnetization 

  free energy =  -0.197305370980E+04  energy without entropy=  -0.197332818314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5935: real time    0.4002
    FORLOC:  cpu time    0.5546: real time    0.1374
    FORNL :  cpu time    8.6318: real time    2.1581
    FORCOR:  cpu time    1.0548: real time    0.2643
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1350: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.05370980 eV

  energy  without entropy=    -1973.32818314  energy(sigma->0) =    -1973.14520091
 
 d Force =-0.1523973E-01[-0.142E+00, 0.111E+00]  d Energy =-0.1462197E-01-0.618E-03
 d Force =-0.1115442E+02[-0.227E+02, 0.406E+00]  d Ewald  =-0.1115189E+02-0.254E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0524: real time    0.2705


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.053710  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.684510 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.1866: real time   10.8823
    FEWALD:  cpu time    0.1558: real time    0.0378
    ORTHCH:  cpu time   14.1953: real time    3.5495
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  671.5856: real time  171.0622


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3754: real time    0.0988
    SETDIJ:  cpu time    0.8420: real time    0.2084
     EDDAV:  cpu time  116.0682: real time   29.3863
       DOS:  cpu time    0.5181: real time    0.1296
    CHARGE:  cpu time    1.5819: real time    0.3956
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  119.4362: real time   30.2314

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.3927627E-01  (-0.1663133E-01)
 number of electron    3071.9999183 magnetization 
 augmentation part      927.7793661 magnetization 

  free energy =  -0.197301447090E+04  energy without entropy=  -0.197329089896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4230: real time    0.1107
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  123.8089: real time   31.2956
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6104: real time    0.4027
    MIXING:  cpu time    0.1506: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  126.3361: real time   31.9327

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1744707E-01  (-0.1799538E-01)
 number of electron    3071.9999184 magnetization 
 augmentation part      927.7762360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  1.4323  1.2928  1.2928  0.8786  0.8409  0.8409  0.6662  0.6662  0.6250  0.5898
  0.5898  0.4159  0.3860  0.3860  0.0945  0.1152  0.1268  0.2706  0.2706  0.1460
  0.2867  0.1550  0.2660  0.2660  0.1803  0.2421  0.2421  0.2218  0.2218  0.1953
  0.2024  0.2279  0.2358  0.2181  0.2141

  free energy =  -0.197303191798E+04  energy without entropy=  -0.197330809888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4001: real time    0.1047
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  124.4544: real time   31.4586
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6339: real time    0.4085
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  126.9554: real time   32.0888

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2657534E-03  (-0.7201364E-03)
 number of electron    3071.9999184 magnetization 
 augmentation part      927.7782713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4380
  1.4708  1.3095  1.3095  0.9123  0.9123  0.8271  0.6803  0.6803  0.6425  0.5757
  0.5757  0.4893  0.3848  0.3848  0.0930  0.1128  0.3191  0.1258  0.2644  0.2644
  0.1456  0.1511  0.2666  0.1788  0.2538  0.2449  0.2449  0.1949  0.2216  0.2216
  0.2020  0.2124  0.2183  0.2183  0.2306  0.2294

  free energy =  -0.197303218373E+04  energy without entropy=  -0.197330835882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3952: real time    0.1063
    SETDIJ:  cpu time    0.3450: real time    0.0846
     EDDAV:  cpu time  124.8609: real time   31.5547
       DOS:  cpu time    0.0154: real time    0.0039
    CHARGE:  cpu time    1.6149: real time    0.4038
    MIXING:  cpu time    0.1275: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.3588: real time   32.1853

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1292082E-03  (-0.2493994E-03)
 number of electron    3071.9999184 magnetization 
 augmentation part      927.7781648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4364
  1.5326  1.3091  1.3091  0.9626  0.9626  0.8049  0.6898  0.6898  0.6486  0.5775
  0.5775  0.5297  0.3880  0.3880  0.0930  0.1082  0.3141  0.2671  0.2671  0.1242
  0.1343  0.1520  0.1628  0.2670  0.1806  0.2533  0.2441  0.2441  0.1951  0.1992
  0.2199  0.2199  0.2175  0.2195  0.2314  0.2314  0.2305

  free energy =  -0.197303205452E+04  energy without entropy=  -0.197330749879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4358: real time    0.1156
    SETDIJ:  cpu time    0.3273: real time    0.0822
     EDDAV:  cpu time   96.4740: real time   24.4499
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6199: real time    0.4050
    MIXING:  cpu time    0.1325: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time   99.0071: real time   25.0903

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1094365E-03  (-0.1034487E-03)
 number of electron    3071.9999184 magnetization 
 augmentation part      927.7800998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4354
  1.5761  1.3087  1.3087  0.9903  0.9903  0.8060  0.7127  0.7127  0.6397  0.5840
  0.5840  0.5396  0.3895  0.3895  0.0885  0.0885  0.3238  0.3238  0.1116  0.1298
  0.1490  0.1490  0.2805  0.2805  0.1745  0.2277  0.2277  0.1950  0.2007  0.2007
  0.2487  0.2425  0.2425  0.2198  0.2198  0.2301  0.2301  0.2294

  free energy =  -0.197303194508E+04  energy without entropy=  -0.197330806930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4013: real time    0.1045
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time   79.9772: real time   20.3213
       DOS:  cpu time    0.0177: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   80.7229: real time   20.5121

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4760892E-04  (-0.2842113E-04)
 number of electron    3071.9999184 magnetization 
 augmentation part      927.7800998 magnetization 

  free energy =  -0.197303189748E+04  energy without entropy=  -0.197330782327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5989: real time    0.3998
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6038: real time    2.1518
    FORCOR:  cpu time    1.0572: real time    0.2649
    FORHAR:  cpu time    0.6065: real time    0.1516
    MIXING:  cpu time    0.1336: real time    0.0334
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.03189748 eV

  energy  without entropy=    -1973.30782327  energy(sigma->0) =    -1973.12387274
 
 d Force =-0.2192358E-01[-0.149E+00, 0.105E+00]  d Energy =-0.2181232E-01-0.111E-03
 d Force =-0.1361840E+02[-0.252E+02,-0.207E+01]  d Ewald  =-0.1361593E+02-0.246E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0346: real time    0.2647


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0214: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.031897  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.662697 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6645: real time   10.9312
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.0035: real time    3.5017
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  746.7658: real time  190.0617


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.2226
    SETDIJ:  cpu time    1.0658: real time    0.2672
     EDDAV:  cpu time  129.0980: real time   32.6107
       DOS:  cpu time    0.4422: real time    0.1609
    CHARGE:  cpu time    1.5778: real time    0.3965
    MIXING:  cpu time    0.0481: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  133.1143: real time   33.6705

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4628829E-01  (-0.1875470E-01)
 number of electron    3071.9999211 magnetization 
 augmentation part      927.7641789 magnetization 

  free energy =  -0.197298565679E+04  energy without entropy=  -0.197326409438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4099: real time    0.1071
    SETDIJ:  cpu time    0.3351: real time    0.0848
     EDDAV:  cpu time  124.9043: real time   31.5665
       DOS:  cpu time    0.0160: real time    0.0041
    CHARGE:  cpu time    1.6150: real time    0.4038
    MIXING:  cpu time    0.1509: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  127.4313: real time   32.2040

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1914559E-01  (-0.1948054E-01)
 number of electron    3071.9999211 magnetization 
 augmentation part      927.7697631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4307
  1.4690  1.4690  1.1485  0.9491  0.9210  0.9210  0.6768  0.6768  0.6154  0.4566
  0.3946  0.3946  0.3831  0.3831  0.0758  0.0914  0.1169  0.2488  0.2488  0.1342
  0.1470  0.2914  0.1686  0.2569  0.2569  0.1918  0.2015  0.2015  0.2360  0.2360
  0.2147  0.2244  0.2244  0.2240  0.2240

  free energy =  -0.197300480238E+04  energy without entropy=  -0.197328387178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1071
    SETDIJ:  cpu time    0.3713: real time    0.0967
     EDDAV:  cpu time  124.4849: real time   31.4588
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6283: real time    0.4071
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  127.0335: real time   32.1049

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1054326E-03  (-0.6233927E-03)
 number of electron    3071.9999211 magnetization 
 augmentation part      927.7706889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4320
  1.4679  1.4679  1.1101  1.0526  0.9041  0.9041  0.7047  0.7047  0.5600  0.5600
  0.4097  0.4097  0.4358  0.3515  0.3515  0.0760  0.0920  0.1140  0.1345  0.1478
  0.2602  0.2602  0.1687  0.2598  0.2524  0.2324  0.2324  0.1905  0.2019  0.2019
  0.2266  0.2266  0.2134  0.2156  0.2276  0.2234

  free energy =  -0.197300490781E+04  energy without entropy=  -0.197328349572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4039: real time    0.1074
    SETDIJ:  cpu time    0.3314: real time    0.0835
     EDDAV:  cpu time  117.3508: real time   29.6817
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6082: real time    0.4036
    MIXING:  cpu time    0.1345: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  119.8465: real time   30.3130

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.3398611E-04  (-0.1246335E-03)
 number of electron    3071.9999211 magnetization 
 augmentation part      927.7709203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4306
  1.4657  1.4657  1.1071  1.0636  0.9185  0.9185  0.7318  0.7318  0.5710  0.5710
  0.4340  0.4340  0.4658  0.3464  0.3464  0.0748  0.0888  0.1027  0.1342  0.1413
  0.2835  0.2494  0.2494  0.1687  0.1808  0.2470  0.2470  0.2459  0.2459  0.1925
  0.2036  0.2036  0.2274  0.2224  0.2224  0.2166  0.2140

  free energy =  -0.197300487383E+04  energy without entropy=  -0.197328359538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4002: real time    0.1070
    SETDIJ:  cpu time    0.3299: real time    0.0831
     EDDAV:  cpu time   80.1991: real time   20.3729
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   80.9460: real time   20.5672

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4466128E-04  (-0.3385310E-04)
 number of electron    3071.9999211 magnetization 
 augmentation part      927.7709203 magnetization 

  free energy =  -0.197300482917E+04  energy without entropy=  -0.197328351479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5995: real time    0.3999
    FORLOC:  cpu time    0.5506: real time    0.1377
    FORNL :  cpu time    8.6191: real time    2.1560
    FORCOR:  cpu time    1.0556: real time    0.2644
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1290: real time    0.0323
    OFIELD:  cpu time    0.0018: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.00482917 eV

  energy  without entropy=    -1973.28351479  energy(sigma->0) =    -1973.09772438
 
 d Force =-0.2741946E-01[-0.154E+00, 0.996E-01]  d Energy =-0.2706831E-01-0.351E-03
 d Force =-0.1590488E+02[-0.274E+02,-0.438E+01]  d Ewald  =-0.1590252E+02-0.236E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0456: real time    0.2680


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.004829  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.635629 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3314: real time   10.8970
    FEWALD:  cpu time    0.1506: real time    0.0383
    ORTHCH:  cpu time   14.0877: real time    3.5206
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  655.7697: real time  167.0534


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3785: real time    0.0965
    SETDIJ:  cpu time    1.3604: real time    0.3527
     EDDAV:  cpu time  129.2771: real time   32.6700
       DOS:  cpu time    0.7260: real time    0.1918
    CHARGE:  cpu time    1.5492: real time    0.3900
    MIXING:  cpu time    0.0354: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  133.3393: real time   33.7131

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5015542E-01  (-0.1951571E-01)
 number of electron    3071.9999503 magnetization 
 augmentation part      927.7668385 magnetization 

  free energy =  -0.197295471841E+04  energy without entropy=  -0.197323657721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4113: real time    0.1059
    SETDIJ:  cpu time    0.3338: real time    0.0828
     EDDAV:  cpu time  125.2093: real time   31.6443
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6304: real time    0.4077
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  127.7289: real time   32.2794

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1959968E-01  (-0.1972119E-01)
 number of electron    3071.9999504 magnetization 
 augmentation part      927.7637029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4245
  1.4716  1.4716  1.1212  1.0698  0.9225  0.9225  0.7387  0.7387  0.5653  0.5653
  0.4579  0.4579  0.4719  0.3916  0.3260  0.3260  0.0761  0.0874  0.0950  0.1279
  0.1422  0.2588  0.2588  0.1621  0.1828  0.1828  0.2501  0.2501  0.2411  0.2411
  0.2446  0.2018  0.2079  0.2079  0.2171  0.2231  0.2231  0.2266  0.2266

  free energy =  -0.197297431808E+04  energy without entropy=  -0.197325579942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4048: real time    0.1055
    SETDIJ:  cpu time    0.3682: real time    0.0957
     EDDAV:  cpu time  124.5368: real time   31.4696
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6174: real time    0.4045
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  127.0940: real time   32.1171

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3695702E-03  (-0.7925429E-03)
 number of electron    3071.9999503 magnetization 
 augmentation part      927.7580111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4106
  1.3830  1.1040  1.1040  0.9672  0.9672  0.6816  0.6816  0.6382  0.5614  0.5614
  0.5983  0.3431  0.3286  0.3286  0.0769  0.0878  0.0980  0.1261  0.1488  0.1541
  0.2540  0.2540  0.2616  0.2616  0.2578  0.1800  0.2488  0.1922  0.2140  0.2140
  0.2327  0.2251  0.2251  0.2008  0.2093

  free energy =  -0.197297394851E+04  energy without entropy=  -0.197325566957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3868: real time    0.1033
    SETDIJ:  cpu time    0.3356: real time    0.0847
     EDDAV:  cpu time  122.9646: real time   31.0829
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6264: real time    0.4068
    MIXING:  cpu time    0.1231: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  125.4539: real time   31.7129

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.4154514E-04  (-0.1271313E-03)
 number of electron    3071.9999504 magnetization 
 augmentation part      927.7595076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4085
  1.3857  1.0945  1.0945  0.9649  0.9649  0.7338  0.7338  0.5670  0.5670  0.6560
  0.5815  0.3425  0.3071  0.3071  0.3119  0.3119  0.0769  0.0877  0.0989  0.1140
  0.1474  0.1508  0.2457  0.2457  0.1807  0.1807  0.2591  0.2317  0.2317  0.2346
  0.2346  0.2296  0.2000  0.2146  0.2083  0.2083

  free energy =  -0.197297399006E+04  energy without entropy=  -0.197325578143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1081
    SETDIJ:  cpu time    0.3298: real time    0.0831
     EDDAV:  cpu time   85.0963: real time   21.6006
       DOS:  cpu time    0.0161: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   85.8564: real time   21.7960

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.6342307E-04  (-0.3579162E-04)
 number of electron    3071.9999504 magnetization 
 augmentation part      927.7595076 magnetization 

  free energy =  -0.197297392663E+04  energy without entropy=  -0.197325565397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6130: real time    0.4014
    FORLOC:  cpu time    0.5518: real time    0.1381
    FORNL :  cpu time    8.6413: real time    2.1611
    FORCOR:  cpu time    1.0471: real time    0.2614
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1256: real time    0.0314
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.97392663 eV

  energy  without entropy=    -1973.25565397  energy(sigma->0) =    -1973.06783575
 
 d Force =-0.3158596E-01[-0.159E+00, 0.954E-01]  d Energy =-0.3090253E-01-0.683E-03
 d Force =-0.1798528E+02[-0.295E+02,-0.649E+01]  d Ewald  =-0.1798304E+02-0.225E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0497: real time    0.2695


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.973927  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.604726 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3812: real time   10.8751
    FEWALD:  cpu time    0.1483: real time    0.0375
    ORTHCH:  cpu time   13.9041: real time    3.4785
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  666.5067: real time  169.6765


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2780: real time    0.3211
    SETDIJ:  cpu time    1.2819: real time    0.3206
     EDDAV:  cpu time  127.1918: real time   32.2165
       DOS:  cpu time    0.4834: real time    0.1209
    CHARGE:  cpu time    1.5666: real time    0.3917
    MIXING:  cpu time    0.0465: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  131.8514: real time   33.3835

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.5385955E-01  (-0.1945186E-01)
 number of electron    3071.9999976 magnetization 
 augmentation part      927.7490883 magnetization 

  free energy =  -0.197292013051E+04  energy without entropy=  -0.197320460313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4258: real time    0.1118
    SETDIJ:  cpu time    0.3332: real time    0.0839
     EDDAV:  cpu time  125.1067: real time   31.6138
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6154: real time    0.4040
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  127.6303: real time   32.2508

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1952276E-01  (-0.1976359E-01)
 number of electron    3071.9999976 magnetization 
 augmentation part      927.7473874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4155
  1.3734  1.1013  1.1013  0.9562  0.9562  0.8664  0.8664  0.6465  0.6465  0.5735
  0.4884  0.4884  0.4516  0.3279  0.3279  0.0777  0.0851  0.0962  0.1137  0.2916
  0.2916  0.1462  0.1507  0.2439  0.2439  0.1799  0.1799  0.2623  0.2465  0.2465
  0.1997  0.2094  0.2094  0.2318  0.2318  0.2220  0.2238  0.2340

  free energy =  -0.197293965326E+04  energy without entropy=  -0.197322395887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3967: real time    0.1033
    SETDIJ:  cpu time    0.3381: real time    0.0855
     EDDAV:  cpu time  130.9586: real time   33.0832
       DOS:  cpu time    0.0162: real time    0.0041
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.1370: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  133.4776: real time   33.7182

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.5012576E-04  (-0.5249888E-03)
 number of electron    3071.9999976 magnetization 
 augmentation part      927.7485839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4218
  1.3729  1.1152  1.1152  0.9497  0.9497  0.9842  0.9842  0.6671  0.6671  0.5879
  0.5273  0.5273  0.4512  0.3416  0.3416  0.0784  0.0842  0.0954  0.1154  0.3009
  0.3009  0.1463  0.1500  0.2415  0.2415  0.2688  0.1807  0.1807  0.2514  0.2514
  0.2329  0.2329  0.1998  0.2193  0.2193  0.2082  0.2082  0.2247  0.2340

  free energy =  -0.197293970339E+04  energy without entropy=  -0.197322414058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4149: real time    0.1083
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  104.0955: real time   26.3577
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  104.8550: real time   26.5525

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.2690672E-04  (-0.5595286E-04)
 number of electron    3071.9999976 magnetization 
 augmentation part      927.7485839 magnetization 

  free energy =  -0.197293967648E+04  energy without entropy=  -0.197322419525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5988: real time    0.3997
    FORLOC:  cpu time    0.5497: real time    0.1375
    FORNL :  cpu time    8.6235: real time    2.1561
    FORCOR:  cpu time    1.0445: real time    0.2613
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1465: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.93967648 eV

  energy  without entropy=    -1973.22419525  energy(sigma->0) =    -1973.03451607
 
 d Force =-0.3514328E-01[-0.163E+00, 0.926E-01]  d Energy =-0.3425015E-01-0.893E-03
 d Force =-0.1984575E+02[-0.313E+02,-0.838E+01]  d Ewald  =-0.1984372E+02-0.202E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0732: real time    0.2777


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0145: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.939676  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.570476 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5538: real time   10.8919
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9609: real time    3.4917
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  564.6481: real time  143.8931


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3797: real time    0.0968
    SETDIJ:  cpu time    1.3430: real time    0.3369
     EDDAV:  cpu time  121.9461: real time   30.8796
       DOS:  cpu time    0.5664: real time    0.1417
    CHARGE:  cpu time    1.5795: real time    0.3950
    MIXING:  cpu time    0.0447: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  125.8624: real time   31.8620

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.5493927E-01  (-0.1606635E-01)
 number of electron    3072.0000406 magnetization 
 augmentation part      927.7401706 magnetization 

  free energy =  -0.197288476412E+04  energy without entropy=  -0.197317159891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4112: real time    0.1075
    SETDIJ:  cpu time    0.3281: real time    0.0821
     EDDAV:  cpu time  123.7998: real time   31.2902
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6184: real time    0.4047
    MIXING:  cpu time    0.1244: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  126.2985: real time   31.9198

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1757678E-01  (-0.1731965E-01)
 number of electron    3072.0000407 magnetization 
 augmentation part      927.7409592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  1.2754  1.2754  1.0889  0.9550  0.9550  0.7860  0.7860  0.5910  0.5910  0.5202
  0.5202  0.3248  0.3248  0.0793  0.0912  0.3232  0.3232  0.1010  0.1208  0.2849
  0.2849  0.2413  0.2413  0.1473  0.2438  0.2438  0.1887  0.1887  0.2334  0.2280
  0.2017  0.2017  0.2081  0.2081  0.2175  0.2175

  free energy =  -0.197290234090E+04  energy without entropy=  -0.197318853000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4004: real time    0.1057
    SETDIJ:  cpu time    0.3330: real time    0.0830
     EDDAV:  cpu time  124.9246: real time   31.5712
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6391: real time    0.4100
    MIXING:  cpu time    0.1281: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  127.4420: real time   32.2062

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.8928576E-03  (-0.1211225E-02)
 number of electron    3072.0000406 magnetization 
 augmentation part      927.7389826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4111
  1.3012  1.2609  1.0717  0.9649  0.9649  0.7946  0.7946  0.6024  0.6024  0.4863
  0.4863  0.4746  0.3277  0.3277  0.0796  0.0891  0.1000  0.1143  0.3321  0.1539
  0.1539  0.2401  0.2401  0.2982  0.2880  0.2880  0.1885  0.1885  0.2452  0.2452
  0.1996  0.2103  0.2103  0.2135  0.2135  0.2306  0.2280

  free energy =  -0.197290144804E+04  energy without entropy=  -0.197318835109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4051: real time    0.1072
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  122.9059: real time   31.0673
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6180: real time    0.4047
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  125.4057: real time   31.6985

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2702116E-04  (-0.2144502E-03)
 number of electron    3072.0000406 magnetization 
 augmentation part      927.7421070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4157
  1.3293  1.2218  1.0340  1.0340  1.0609  0.8271  0.8271  0.6718  0.5772  0.5772
  0.5247  0.5247  0.3301  0.3301  0.3288  0.0785  0.0922  0.0986  0.1127  0.3007
  0.2865  0.2865  0.2380  0.2380  0.1374  0.1517  0.2438  0.2438  0.1883  0.1926
  0.1926  0.2174  0.2174  0.2039  0.2039  0.2125  0.2299  0.2314

  free energy =  -0.197290142102E+04  energy without entropy=  -0.197318821438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4047: real time    0.1090
    SETDIJ:  cpu time    0.3295: real time    0.0828
     EDDAV:  cpu time   86.5098: real time   21.9490
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.2611: real time   22.1452

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.6206403E-04  (-0.4596094E-04)
 number of electron    3072.0000406 magnetization 
 augmentation part      927.7421070 magnetization 

  free energy =  -0.197290135896E+04  energy without entropy=  -0.197318819380E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6112: real time    0.4030
    FORLOC:  cpu time    0.5426: real time    0.1373
    FORNL :  cpu time    8.6247: real time    2.1556
    FORCOR:  cpu time    1.0482: real time    0.2617
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.90135896 eV

  energy  without entropy=    -1973.18819380  energy(sigma->0) =    -1972.99697057
 
 d Force =-0.3875263E-01[-0.167E+00, 0.895E-01]  d Energy =-0.3831753E-01-0.435E-03
 d Force =-0.2147226E+02[-0.329E+02,-0.100E+02]  d Ewald  =-0.2147052E+02-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0886: real time    0.2827


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0173: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.901359  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.532159 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.1891: real time   10.8713
    FEWALD:  cpu time    0.1566: real time    0.0382
    ORTHCH:  cpu time   13.7303: real time    3.4359
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  658.9473: real time  167.8481


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8331: real time    0.2101
    SETDIJ:  cpu time    1.3786: real time    0.3479
     EDDAV:  cpu time  124.5447: real time   32.0752
       DOS:  cpu time    0.3916: real time    0.1095
    CHARGE:  cpu time    1.5449: real time    0.3887
    MIXING:  cpu time    0.0476: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  128.7443: real time   33.1446

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.5902635E-01  (-0.1643699E-01)
 number of electron    3072.0000702 magnetization 
 augmentation part      927.7404095 magnetization 

  free energy =  -0.197284239467E+04  energy without entropy=  -0.197313036360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3941: real time    0.1047
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  125.1536: real time   31.6280
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6296: real time    0.4074
    MIXING:  cpu time    0.1515: real time    0.0379
    --------------------------------------------
      LOOP:  cpu time  127.6721: real time   32.2639

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1783179E-01  (-0.1822046E-01)
 number of electron    3072.0000702 magnetization 
 augmentation part      927.7339039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4090
  1.2490  1.1410  1.1410  0.9851  0.9851  0.6026  0.6026  0.6577  0.6109  0.6109
  0.4034  0.4034  0.3532  0.3532  0.0826  0.0950  0.2686  0.2686  0.1145  0.1270
  0.1410  0.1574  0.2734  0.2734  0.2427  0.2427  0.2506  0.1907  0.1907  0.2075
  0.2075  0.2264  0.2264  0.2184  0.2129

  free energy =  -0.197286022645E+04  energy without entropy=  -0.197314790972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1055
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  119.4696: real time   30.2007
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6144: real time    0.4037
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  121.9544: real time   30.8269

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.7871952E-04  (-0.6999992E-03)
 number of electron    3072.0000702 magnetization 
 augmentation part      927.7336888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4091
  1.2573  1.1149  1.1149  0.9979  0.9979  0.6436  0.6436  0.6483  0.6013  0.6013
  0.5043  0.3902  0.3902  0.3915  0.0825  0.0947  0.2680  0.2680  0.1148  0.1253
  0.1394  0.2764  0.2764  0.1572  0.2433  0.2433  0.1882  0.1882  0.2485  0.2079
  0.2079  0.2255  0.2255  0.2134  0.2184  0.2184

  free energy =  -0.197286030517E+04  energy without entropy=  -0.197314831225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4058: real time    0.1057
    SETDIJ:  cpu time    0.3258: real time    0.0817
     EDDAV:  cpu time  123.2051: real time   31.1315
       DOS:  cpu time    0.0214: real time    0.0058
    CHARGE:  cpu time    1.6130: real time    0.4060
    MIXING:  cpu time    0.1273: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  125.6964: real time   31.7620

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1207769E-03  (-0.1866424E-03)
 number of electron    3072.0000702 magnetization 
 augmentation part      927.7324362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4158
  1.2832  1.2046  1.2046  1.0662  1.0662  0.7638  0.6751  0.6158  0.6158  0.5463
  0.5463  0.3842  0.3842  0.3890  0.0814  0.0956  0.1104  0.2712  0.2712  0.1241
  0.1353  0.2777  0.2777  0.1562  0.2454  0.2454  0.1769  0.2489  0.1920  0.2251
  0.2251  0.2089  0.2089  0.2285  0.2176  0.2060  0.2111

  free energy =  -0.197286018440E+04  energy without entropy=  -0.197314852870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4878: real time    0.1284
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time   93.4914: real time   23.6961
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   94.3249: real time   23.9105

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.9696686E-04  (-0.6086473E-04)
 number of electron    3072.0000702 magnetization 
 augmentation part      927.7324362 magnetization 

  free energy =  -0.197286008743E+04  energy without entropy=  -0.197314796367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5993: real time    0.4001
    FORLOC:  cpu time    0.5498: real time    0.1375
    FORNL :  cpu time    8.6095: real time    2.1534
    FORCOR:  cpu time    1.0501: real time    0.2624
    FORHAR:  cpu time    0.6080: real time    0.1520
    MIXING:  cpu time    0.1300: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.86008743 eV

  energy  without entropy=    -1973.14796367  energy(sigma->0) =    -1972.95604618
 
 d Force =-0.4193251E-01[-0.170E+00, 0.864E-01]  d Energy =-0.4127153E-01-0.661E-03
 d Force =-0.2285161E+02[-0.342E+02,-0.115E+02]  d Ewald  =-0.2285007E+02-0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0510: real time    0.2703


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0317: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.860087  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.490887 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.6582: real time   10.8628
    FEWALD:  cpu time    0.1509: real time    0.0384
    ORTHCH:  cpu time   13.9516: real time    3.4906
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  665.2812: real time  169.8550


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0952: real time    0.2757
    SETDIJ:  cpu time    1.3357: real time    0.3340
     EDDAV:  cpu time  128.3200: real time   32.4265
       DOS:  cpu time    0.7282: real time    0.1936
    CHARGE:  cpu time    1.5619: real time    0.3928
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  133.0908: real time   33.6352

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6099079E-01  (-0.1718587E-01)
 number of electron    3072.0000919 magnetization 
 augmentation part      927.7216126 magnetization 

  free energy =  -0.197279919361E+04  energy without entropy=  -0.197308740286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4060: real time    0.1063
    SETDIJ:  cpu time    0.3282: real time    0.0822
     EDDAV:  cpu time  123.7105: real time   31.2585
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6188: real time    0.4049
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  126.2197: real time   31.8912

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1794464E-01  (-0.1836237E-01)
 number of electron    3072.0000918 magnetization 
 augmentation part      927.7164768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4237
  1.3852  1.3029  1.3029  1.1039  1.1039  0.7455  0.6682  0.6278  0.6278  0.5833
  0.5833  0.4526  0.4526  0.3454  0.3454  0.0813  0.0913  0.1027  0.2676  0.2676
  0.1207  0.1348  0.1561  0.2801  0.2705  0.2705  0.2540  0.2540  0.1795  0.2512
  0.1878  0.2056  0.2056  0.2322  0.2034  0.2237  0.2192  0.2192  0.2147

  free energy =  -0.197281713825E+04  energy without entropy=  -0.197310476330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4355: real time    0.1187
    SETDIJ:  cpu time    0.3450: real time    0.0881
     EDDAV:  cpu time  122.9100: real time   31.0690
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6301: real time    0.4077
    MIXING:  cpu time    0.1490: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  125.4850: real time   31.7245

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4049508E-03  (-0.8859436E-03)
 number of electron    3072.0000919 magnetization 
 augmentation part      927.7125070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4225
  1.2764  1.2764  1.1611  1.0537  1.0537  0.7225  0.7225  0.5520  0.5520  0.5748
  0.5748  0.3331  0.3331  0.0853  0.0981  0.1181  0.3030  0.1308  0.1418  0.2762
  0.2762  0.2642  0.2642  0.1699  0.2440  0.2440  0.2459  0.2407  0.1995  0.2045
  0.2182  0.2182  0.2289  0.2160  0.2133

  free energy =  -0.197281673330E+04  energy without entropy=  -0.197310463176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1051
    SETDIJ:  cpu time    0.3346: real time    0.0846
     EDDAV:  cpu time  122.7772: real time   31.0308
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6056: real time    0.4043
    MIXING:  cpu time    0.1264: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time  125.2611: real time   31.6597

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5101203E-04  (-0.1440352E-03)
 number of electron    3072.0000919 magnetization 
 augmentation part      927.7139810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4227
  1.2785  1.2785  1.1784  1.0588  1.0588  0.7319  0.7319  0.5660  0.5660  0.5666
  0.5666  0.3593  0.3593  0.3279  0.3279  0.0845  0.0980  0.1173  0.1303  0.1420
  0.2549  0.2549  0.2709  0.2709  0.1706  0.2515  0.2515  0.2485  0.2314  0.2189
  0.2189  0.2024  0.2024  0.2092  0.2124  0.2169

  free energy =  -0.197281678432E+04  energy without entropy=  -0.197310453308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4139: real time    0.1066
    SETDIJ:  cpu time    0.3341: real time    0.0834
     EDDAV:  cpu time   97.1942: real time   24.6301
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   97.9614: real time   24.8245

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.3293250E-04  (-0.5850397E-04)
 number of electron    3072.0000919 magnetization 
 augmentation part      927.7139810 magnetization 

  free energy =  -0.197281675138E+04  energy without entropy=  -0.197310454234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6134: real time    0.4034
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6161: real time    2.1574
    FORCOR:  cpu time    1.0522: real time    0.2610
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1249: real time    0.0312
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.81675138 eV

  energy  without entropy=    -1973.10454234  energy(sigma->0) =    -1972.91268170
 
 d Force =-0.4368977E-01[-0.172E+00, 0.843E-01]  d Energy =-0.4333605E-01-0.354E-03
 d Force =-0.2396474E+02[-0.353E+02,-0.126E+02]  d Ewald  =-0.2396355E+02-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0571: real time    0.2724


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0221: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.816751  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.447551 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4406: real time   10.8873
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.6627: real time    3.4158
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  674.8474: real time  171.7409


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3721: real time    0.3462
    SETDIJ:  cpu time    1.1810: real time    0.2965
     EDDAV:  cpu time  130.0487: real time   32.9151
       DOS:  cpu time    0.7297: real time    0.1948
    CHARGE:  cpu time    1.5581: real time    0.3916
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  134.9377: real time   34.1563

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6481175E-01  (-0.1802742E-01)
 number of electron    3072.0000903 magnetization 
 augmentation part      927.6857398 magnetization 

  free energy =  -0.197275197256E+04  energy without entropy=  -0.197303756930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1061
    SETDIJ:  cpu time    0.3478: real time    0.0887
     EDDAV:  cpu time  125.5251: real time   31.7201
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6272: real time    0.4069
    MIXING:  cpu time    0.1330: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  128.0526: real time   32.3598

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1969289E-01  (-0.1984114E-01)
 number of electron    3072.0000903 magnetization 
 augmentation part      927.6963567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4306
  1.3922  1.3922  1.0641  1.0641  1.0261  1.0261  0.7859  0.6305  0.6305  0.5949
  0.5454  0.5454  0.3262  0.3262  0.0827  0.0982  0.1097  0.1228  0.1380  0.3085
  0.2603  0.2603  0.2888  0.2888  0.1564  0.2697  0.2497  0.2497  0.1831  0.2330
  0.2330  0.2012  0.2054  0.2054  0.2175  0.2175  0.2123  0.2203

  free energy =  -0.197277166545E+04  energy without entropy=  -0.197305749789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4135: real time    0.1101
    SETDIJ:  cpu time    0.3370: real time    0.0852
     EDDAV:  cpu time  124.5082: real time   31.4621
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6215: real time    0.4057
    MIXING:  cpu time    0.1291: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  127.0242: real time   32.1005

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1076858E-02  (-0.1386262E-02)
 number of electron    3072.0000903 magnetization 
 augmentation part      927.7005477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4336
  1.4284  1.4284  1.0894  1.0894  1.0359  0.9974  0.7810  0.6464  0.6464  0.5334
  0.5334  0.5496  0.5496  0.3193  0.3193  0.3308  0.0829  0.0983  0.1099  0.2601
  0.2601  0.1224  0.1383  0.2767  0.2767  0.1578  0.1672  0.2474  0.2474  0.2423
  0.2354  0.2354  0.2005  0.2005  0.2175  0.2175  0.2062  0.2121  0.2195

  free energy =  -0.197277058859E+04  energy without entropy=  -0.197305656008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3986: real time    0.1049
    SETDIJ:  cpu time    0.3322: real time    0.0815
     EDDAV:  cpu time  136.7020: real time   34.5186
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6285: real time    0.4072
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  139.2303: real time   35.1541

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.5873060E-04  (-0.1947266E-03)
 number of electron    3072.0000903 magnetization 
 augmentation part      927.7029410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4260
  1.5106  1.1391  0.9566  0.9566  0.9632  0.9008  0.9008  0.6334  0.5168  0.5168
  0.4502  0.4502  0.3327  0.3327  0.0893  0.3259  0.2603  0.2603  0.1087  0.1241
  0.1444  0.1593  0.1715  0.2702  0.2530  0.2456  0.2456  0.1910  0.1942  0.2379
  0.2053  0.2125  0.2125  0.2194  0.2194

  free energy =  -0.197277064732E+04  energy without entropy=  -0.197305662243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4056: real time    0.1058
    SETDIJ:  cpu time    0.3298: real time    0.0830
     EDDAV:  cpu time   95.8042: real time   24.2783
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   96.5582: real time   24.4720

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.3319001E-06  (-0.5687588E-04)
 number of electron    3072.0000903 magnetization 
 augmentation part      927.7029410 magnetization 

  free energy =  -0.197277064699E+04  energy without entropy=  -0.197305625945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5940: real time    0.3985
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6188: real time    2.1555
    FORCOR:  cpu time    1.0469: real time    0.2614
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1215: real time    0.0304
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.77064699 eV

  energy  without entropy=    -1973.05625945  energy(sigma->0) =    -1972.86585114
 
 d Force =-0.4610689E-01[-0.176E+00, 0.840E-01]  d Energy =-0.4610439E-01-0.250E-05
 d Force =-0.2480809E+02[-0.361E+02,-0.135E+02]  d Ewald  =-0.2480718E+02-0.908E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1854: real time    0.3168


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0257: real time    0.0095

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.770647  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.401447 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5629: real time   11.2874
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.6480: real time    3.4129
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  692.7048: real time  176.6495


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3799: real time    0.0968
    SETDIJ:  cpu time    1.2645: real time    0.3167
     EDDAV:  cpu time  137.5653: real time   34.7398
       DOS:  cpu time    0.3962: real time    0.1171
    CHARGE:  cpu time    1.5542: real time    0.3909
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  141.2083: real time   35.6735

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.6868811E-01  (-0.1919302E-01)
 number of electron    3072.0000499 magnetization 
 augmentation part      927.7045177 magnetization 

  free energy =  -0.197270195921E+04  energy without entropy=  -0.197298488455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4113: real time    0.1073
    SETDIJ:  cpu time    0.3370: real time    0.0854
     EDDAV:  cpu time  126.8340: real time   32.0442
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6119: real time    0.4032
    MIXING:  cpu time    0.1285: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.3394: real time   32.6766

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2226276E-01  (-0.2148047E-01)
 number of electron    3072.0000500 magnetization 
 augmentation part      927.6954151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4169
  1.5219  1.1766  0.9544  0.9544  0.9723  0.9723  0.8156  0.6619  0.5028  0.5028
  0.4634  0.4634  0.3592  0.3336  0.3336  0.0892  0.2653  0.2653  0.1084  0.1170
  0.1384  0.2669  0.2669  0.1558  0.2691  0.1671  0.1859  0.1859  0.1878  0.2405
  0.2405  0.2036  0.2036  0.2231  0.2231  0.2171  0.2171

  free energy =  -0.197272422197E+04  energy without entropy=  -0.197300512272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1046
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  126.5195: real time   31.9640
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6278: real time    0.4072
    MIXING:  cpu time    0.1325: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  129.0244: real time   32.5950

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2987010E-02  (-0.2247941E-02)
 number of electron    3072.0000500 magnetization 
 augmentation part      927.6937007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4180
  1.5204  1.2187  0.9552  0.9552  0.9767  0.9767  0.8278  0.6618  0.4864  0.4864
  0.4929  0.4929  0.4372  0.3412  0.3412  0.0890  0.3245  0.2676  0.2676  0.1109
  0.1109  0.1316  0.1525  0.1580  0.2736  0.1696  0.2506  0.2506  0.2433  0.2433
  0.1905  0.1905  0.2236  0.2236  0.2177  0.2177  0.2031  0.2044

  free energy =  -0.197272123496E+04  energy without entropy=  -0.197300373687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4140: real time    0.1098
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  135.3252: real time   34.1712
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6205: real time    0.4052
    MIXING:  cpu time    0.1368: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  137.8398: real time   34.8064

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.7373071E-04  (-0.2714467E-03)
 number of electron    3072.0000499 magnetization 
 augmentation part      927.6921091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4206
  1.5001  1.2990  0.9629  0.9629  0.9903  0.9578  0.7848  0.6714  0.6714  0.5298
  0.5298  0.4570  0.4570  0.3417  0.3417  0.3324  0.0890  0.2682  0.2682  0.1104
  0.1104  0.1315  0.1514  0.1548  0.2772  0.2597  0.2597  0.1685  0.2517  0.1907
  0.1907  0.2290  0.2290  0.2182  0.2182  0.2163  0.2163  0.2018  0.2020

  free energy =  -0.197272130869E+04  energy without entropy=  -0.197300363896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3961: real time    0.1059
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time   92.5307: real time   23.4560
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   93.2698: real time   23.6479

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.5507999E-04  (-0.4856133E-04)
 number of electron    3072.0000499 magnetization 
 augmentation part      927.6921091 magnetization 

  free energy =  -0.197272125361E+04  energy without entropy=  -0.197300365822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6096: real time    0.4024
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6303: real time    2.1578
    FORCOR:  cpu time    1.0452: real time    0.2616
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1460: real time    0.0365
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.72125361 eV

  energy  without entropy=    -1973.00365822  energy(sigma->0) =    -1972.81538848
 
 d Force =-0.4956015E-01[-0.179E+00, 0.803E-01]  d Energy =-0.4939338E-01-0.167E-03
 d Force =-0.2538948E+02[-0.367E+02,-0.141E+02]  d Ewald  =-0.2538898E+02-0.505E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0469: real time    0.2683


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0276: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.721254  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.352053 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6950: real time   10.9084
    FEWALD:  cpu time    0.1507: real time    0.0382
    ORTHCH:  cpu time   13.8858: real time    3.4749
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  697.9275: real time  177.4652


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3757: real time    0.3457
    SETDIJ:  cpu time    1.2467: real time    0.3125
     EDDAV:  cpu time  131.7693: real time   33.2999
       DOS:  cpu time    0.4306: real time    0.1505
    CHARGE:  cpu time    1.5550: real time    0.3911
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  136.4252: real time   34.5118

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7032777E-01  (-0.1829801E-01)
 number of electron    3071.9999957 magnetization 
 augmentation part      927.6821685 magnetization 

  free energy =  -0.197265098093E+04  energy without entropy=  -0.197292754059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4106: real time    0.1076
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  126.7220: real time   32.0181
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6333: real time    0.4075
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.2332: real time   32.6506

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2971830E-01  (-0.2264335E-01)
 number of electron    3071.9999957 magnetization 
 augmentation part      927.6895377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4128
  1.6099  1.1056  1.1056  0.9147  0.9147  0.7302  0.7302  0.7341  0.4935  0.4020
  0.4020  0.4297  0.4297  0.4070  0.0838  0.3285  0.1090  0.1090  0.1280  0.2616
  0.2616  0.1503  0.1605  0.1676  0.2669  0.2553  0.2553  0.1923  0.1923  0.2007
  0.2302  0.2302  0.2157  0.2157  0.2162  0.2217

  free energy =  -0.197268069922E+04  energy without entropy=  -0.197295726598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4967: real time    0.1408
    SETDIJ:  cpu time    0.3323: real time    0.0837
     EDDAV:  cpu time  129.2772: real time   32.6598
       DOS:  cpu time    0.0159: real time    0.0043
    CHARGE:  cpu time    1.6198: real time    0.4048
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  131.8698: real time   33.3254

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1088127E-01  (-0.4893929E-02)
 number of electron    3071.9999957 magnetization 
 augmentation part      927.6927847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4148
  1.6100  1.1114  1.1114  0.9134  0.9134  0.7150  0.7150  0.7459  0.5077  0.5077
  0.4206  0.4206  0.4556  0.4247  0.0843  0.3360  0.3233  0.1082  0.1093  0.1285
  0.2705  0.2705  0.1514  0.1514  0.2672  0.1675  0.2500  0.2500  0.1926  0.1926
  0.2302  0.2302  0.2007  0.2131  0.2131  0.2133  0.2217

  free energy =  -0.197266981795E+04  energy without entropy=  -0.197294675333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1062
    SETDIJ:  cpu time    0.3355: real time    0.0849
     EDDAV:  cpu time  131.6551: real time   33.2502
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6313: real time    0.4079
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  134.1781: real time   33.8867

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.3060190E-03  (-0.5512153E-03)
 number of electron    3071.9999957 magnetization 
 augmentation part      927.6911401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4185
  1.6166  1.1605  1.1605  0.9017  0.9017  0.6743  0.6743  0.7793  0.6561  0.6561
  0.4420  0.4420  0.4100  0.4100  0.3595  0.0843  0.3260  0.1083  0.1092  0.1234
  0.2734  0.2734  0.1471  0.1548  0.1675  0.2670  0.2511  0.2511  0.1928  0.1928
  0.2324  0.2275  0.2275  0.2257  0.2148  0.1982  0.2051  0.2051

  free energy =  -0.197267012397E+04  energy without entropy=  -0.197294714677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4065: real time    0.1064
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  118.6245: real time   29.9915
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6016: real time    0.4014
    MIXING:  cpu time    0.1378: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  121.1136: real time   30.6189

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.4955026E-04  (-0.1041637E-03)
 number of electron    3071.9999957 magnetization 
 augmentation part      927.6918382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4279
  1.6289  1.1735  1.1735  0.9115  0.9115  0.7699  0.7699  0.7921  0.6902  0.6902
  0.5288  0.4363  0.4363  0.4378  0.3663  0.3663  0.0847  0.1024  0.1118  0.1249
  0.2757  0.2757  0.2867  0.1464  0.1502  0.1673  0.2543  0.2543  0.2531  0.1934
  0.1934  0.1984  0.2024  0.2102  0.2299  0.2299  0.2157  0.2210  0.2231

  free energy =  -0.197267007442E+04  energy without entropy=  -0.197294710884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4002: real time    0.1042
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time   86.6589: real time   21.9971
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.4016: real time   22.1870

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1333782E-04  (-0.3207365E-04)
 number of electron    3071.9999957 magnetization 
 augmentation part      927.6918382 magnetization 

  free energy =  -0.197267006108E+04  energy without entropy=  -0.197294709412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6132: real time    0.4033
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6153: real time    2.1547
    FORCOR:  cpu time    1.0470: real time    0.2614
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1364: real time    0.0361
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.67006108 eV

  energy  without entropy=    -1972.94709412  energy(sigma->0) =    -1972.76240543
 
 d Force =-0.5195417E-01[-0.182E+00, 0.778E-01]  d Energy =-0.5119253E-01-0.762E-03
 d Force =-0.2570002E+02[-0.369E+02,-0.145E+02]  d Ewald  =-0.2569989E+02-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0395: real time    0.2652


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.670061  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.300861 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5242: real time   10.9007
    FEWALD:  cpu time    0.1515: real time    0.0384
    ORTHCH:  cpu time   14.0128: real time    3.5041
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  807.8892: real time  205.3854


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7086: real time    0.1791
    SETDIJ:  cpu time    1.3020: real time    0.3260
     EDDAV:  cpu time  132.6813: real time   33.5089
       DOS:  cpu time    0.3680: real time    0.1095
    CHARGE:  cpu time    1.7290: real time    0.4346
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  136.8367: real time   34.5702

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7221899E-01  (-0.1870752E-01)
 number of electron    3071.9999573 magnetization 
 augmentation part      927.6998149 magnetization 

  free energy =  -0.197259785543E+04  energy without entropy=  -0.197286793730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4081: real time    0.1064
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  121.9459: real time   30.8195
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6355: real time    0.4091
    MIXING:  cpu time    0.1245: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  124.4586: real time   31.4524

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2092914E-01  (-0.2078060E-01)
 number of electron    3071.9999573 magnetization 
 augmentation part      927.6931529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4271
  1.2683  1.2683  1.1512  1.1512  0.8073  0.8073  0.7575  0.7063  0.7063  0.6010
  0.4362  0.4362  0.3852  0.3852  0.0971  0.2857  0.2857  0.1173  0.1225  0.2746
  0.2746  0.1422  0.1500  0.1663  0.2481  0.2383  0.2383  0.1914  0.1934  0.1934
  0.2231  0.2231  0.2121  0.2121  0.2085  0.2085

  free energy =  -0.197261878458E+04  energy without entropy=  -0.197288840509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4088: real time    0.1066
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  129.0754: real time   32.6087
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6161: real time    0.4041
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  131.5720: real time   33.2375

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.9571805E-03  (-0.1778438E-02)
 number of electron    3071.9999573 magnetization 
 augmentation part      927.6918744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4222
  1.2804  1.2804  1.1488  1.1488  0.8306  0.8306  0.7570  0.6896  0.6896  0.6040
  0.4350  0.4350  0.3843  0.3843  0.0933  0.0996  0.2885  0.2885  0.1238  0.1272
  0.2834  0.2834  0.2838  0.1502  0.1512  0.1657  0.2470  0.2372  0.2372  0.1903
  0.1957  0.1957  0.2237  0.2237  0.2079  0.2079  0.2166

  free energy =  -0.197261782740E+04  energy without entropy=  -0.197288837136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3964: real time    0.1062
    SETDIJ:  cpu time    0.3315: real time    0.0833
     EDDAV:  cpu time  124.3772: real time   31.4325
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6285: real time    0.4072
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  126.8830: real time   32.0667

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4110549E-03  (-0.4840318E-03)
 number of electron    3071.9999573 magnetization 
 augmentation part      927.6859367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4226
  1.3236  1.3236  1.1274  1.1274  0.8770  0.8770  0.7125  0.7125  0.6445  0.6445
  0.4748  0.4273  0.4273  0.3922  0.3922  0.0744  0.0959  0.2838  0.2838  0.1156
  0.1240  0.2780  0.2780  0.1454  0.1500  0.1649  0.2485  0.2364  0.2364  0.1859
  0.1944  0.1944  0.2254  0.2254  0.2017  0.2048  0.2110  0.2165

  free energy =  -0.197261741634E+04  energy without entropy=  -0.197288701717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1068
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  121.3025: real time   30.6603
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6177: real time    0.4045
    MIXING:  cpu time    0.1370: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  123.8105: real time   31.2922

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6353727E-04  (-0.1110611E-03)
 number of electron    3071.9999573 magnetization 
 augmentation part      927.6865041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4197
  1.3188  1.3188  1.1397  1.1397  0.8995  0.8995  0.7432  0.7432  0.6040  0.6040
  0.4865  0.4430  0.4430  0.3922  0.3922  0.0724  0.0943  0.1091  0.1246  0.2780
  0.2780  0.1456  0.1498  0.2855  0.2855  0.1631  0.1868  0.1868  0.1994  0.1994
  0.2386  0.2386  0.2052  0.2108  0.2396  0.2190  0.2294  0.2294  0.2311

  free energy =  -0.197261735281E+04  energy without entropy=  -0.197288745115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1047
    SETDIJ:  cpu time    0.3270: real time    0.0820
     EDDAV:  cpu time   75.7167: real time   19.2493
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   76.4626: real time   19.4403

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3309874E-04  (-0.1755768E-04)
 number of electron    3071.9999573 magnetization 
 augmentation part      927.6865041 magnetization 

  free energy =  -0.197261731971E+04  energy without entropy=  -0.197288725243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6123: real time    0.4031
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6101: real time    2.1530
    FORCOR:  cpu time    1.0438: real time    0.2611
    FORHAR:  cpu time    0.6057: real time    0.1515
    MIXING:  cpu time    0.1476: real time    0.0369
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.61731971 eV

  energy  without entropy=    -1972.88725243  energy(sigma->0) =    -1972.70729728
 
 d Force =-0.5268920E-01[-0.181E+00, 0.761E-01]  d Energy =-0.5274138E-01 0.522E-04
 d Force =-0.2575315E+02[-0.369E+02,-0.146E+02]  d Ewald  =-0.2575340E+02 0.253E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0487: real time    0.2697


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0271: real time    0.0116

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.617320  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.248119 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6124: real time   10.9083
    FEWALD:  cpu time    0.1503: real time    0.0381
    ORTHCH:  cpu time   13.8907: real time    3.4747
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  786.8186: real time  200.0389


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5021: real time    0.3774
    SETDIJ:  cpu time    1.2347: real time    0.3098
     EDDAV:  cpu time  131.3962: real time   33.1879
       DOS:  cpu time    0.7171: real time    0.1825
    CHARGE:  cpu time    1.7114: real time    0.4329
    MIXING:  cpu time    0.0475: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  136.6094: real time   34.5027

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7356325E-01  (-0.1975484E-01)
 number of electron    3071.9999520 magnetization 
 augmentation part      927.6813497 magnetization 

  free energy =  -0.197254378955E+04  energy without entropy=  -0.197280507884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4096: real time    0.1073
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  125.4215: real time   31.6925
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6343: real time    0.4087
    MIXING:  cpu time    0.1240: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  127.9353: real time   32.3256

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2131664E-01  (-0.2209330E-01)
 number of electron    3071.9999519 magnetization 
 augmentation part      927.6809736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4234
  1.2120  1.2120  1.0973  1.0973  0.8997  0.8997  0.6478  0.6478  0.6515  0.5577
  0.5577  0.4115  0.3473  0.3473  0.3698  0.3698  0.0749  0.1170  0.1170  0.2699
  0.2699  0.1365  0.2668  0.1488  0.1588  0.1666  0.2558  0.2322  0.2322  0.2295
  0.2295  0.2160  0.1996  0.1996  0.2019  0.1954

  free energy =  -0.197256510619E+04  energy without entropy=  -0.197282684641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4071: real time    0.1063
    SETDIJ:  cpu time    0.3482: real time    0.0890
     EDDAV:  cpu time  122.5612: real time   30.9823
       DOS:  cpu time    0.0167: real time    0.0043
    CHARGE:  cpu time    1.6258: real time    0.4065
    MIXING:  cpu time    0.1285: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  125.0876: real time   31.6205

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7906737E-04  (-0.7437080E-03)
 number of electron    3071.9999519 magnetization 
 augmentation part      927.6825934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  1.2740  1.2740  1.0772  1.0772  0.8970  0.8970  0.7091  0.7091  0.6143  0.6028
  0.6028  0.4354  0.4027  0.4027  0.3389  0.3389  0.0750  0.3074  0.3074  0.1174
  0.1174  0.1368  0.2666  0.2620  0.1491  0.1581  0.1674  0.2337  0.2337  0.1942
  0.1989  0.1989  0.2342  0.2249  0.2249  0.2182  0.2033

  free energy =  -0.197256502713E+04  energy without entropy=  -0.197282598004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4203: real time    0.1126
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  121.8482: real time   30.7985
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  122.6121: real time   30.9972

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3246590E-05  (-0.9389450E-04)
 number of electron    3071.9999519 magnetization 
 augmentation part      927.6825934 magnetization 

  free energy =  -0.197256502388E+04  energy without entropy=  -0.197282633602E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6239: real time    0.4060
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6278: real time    2.1579
    FORCOR:  cpu time    1.0541: real time    0.2640
    FORHAR:  cpu time    0.6104: real time    0.1527
    MIXING:  cpu time    0.1257: real time    0.0320
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.56502388 eV

  energy  without entropy=    -1972.82633602  energy(sigma->0) =    -1972.65212793
 
 d Force =-0.5263190E-01[-0.182E+00, 0.765E-01]  d Energy =-0.5229583E-01-0.336E-03
 d Force =-0.2556890E+02[-0.367E+02,-0.144E+02]  d Ewald  =-0.2556950E+02 0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0353: real time    0.2656


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0362: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.565024  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.195824 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3445: real time   10.9008
    FEWALD:  cpu time    0.1494: real time    0.0379
    ORTHCH:  cpu time   13.6760: real time    3.4196
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  578.9153: real time  147.4490


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8580: real time    0.2162
    SETDIJ:  cpu time    1.3822: real time    0.3466
     EDDAV:  cpu time  129.2437: real time   32.6549
       DOS:  cpu time    0.3730: real time    0.1114
    CHARGE:  cpu time    1.5698: real time    0.3948
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  133.4754: real time   33.7362

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6876116E-01  (-0.1859741E-01)
 number of electron    3071.9999732 magnetization 
 augmentation part      927.6820039 magnetization 

  free energy =  -0.197249626596E+04  energy without entropy=  -0.197274708588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1072
    SETDIJ:  cpu time    0.3328: real time    0.0840
     EDDAV:  cpu time  124.0439: real time   31.3444
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6354: real time    0.4089
    MIXING:  cpu time    0.1387: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  126.5758: real time   31.9835

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1837694E-01  (-0.1844909E-01)
 number of electron    3071.9999732 magnetization 
 augmentation part      927.6792068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4307
  1.2928  1.2928  1.0736  1.0736  0.9044  0.9044  0.7856  0.7856  0.6506  0.5897
  0.5897  0.4812  0.4812  0.4071  0.4071  0.0747  0.3503  0.3188  0.3188  0.1168
  0.1168  0.1347  0.1488  0.1569  0.1627  0.2668  0.2619  0.2619  0.2018  0.2018
  0.1937  0.1981  0.2318  0.2318  0.2351  0.2351  0.2154  0.2221  0.2221

  free energy =  -0.197251464290E+04  energy without entropy=  -0.197276586064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4071: real time    0.1076
    SETDIJ:  cpu time    0.3332: real time    0.0842
     EDDAV:  cpu time  123.2881: real time   31.1577
       DOS:  cpu time    0.0177: real time    0.0046
    CHARGE:  cpu time    1.6214: real time    0.4056
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.8176: real time   31.7972

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5900412E-03  (-0.1028962E-02)
 number of electron    3071.9999732 magnetization 
 augmentation part      927.6805434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4366
  1.2949  1.1464  1.0987  1.0987  0.8457  0.8457  0.8989  0.8989  0.6037  0.6037
  0.4977  0.4977  0.3637  0.3637  0.0744  0.3098  0.1164  0.1306  0.1325  0.2828
  0.1452  0.1546  0.2600  0.2600  0.2481  0.2481  0.2460  0.1768  0.2238  0.2170
  0.2072  0.2072  0.1911  0.1911  0.2010

  free energy =  -0.197251405286E+04  energy without entropy=  -0.197276515413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3966: real time    0.1046
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  123.0162: real time   31.0877
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6463: real time    0.4088
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.5242: real time   31.7177

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3395032E-04  (-0.2397147E-03)
 number of electron    3071.9999732 magnetization 
 augmentation part      927.6782757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4385
  1.3626  1.3626  1.0646  1.0646  0.9891  0.8250  0.8250  0.8517  0.6233  0.6233
  0.5110  0.5110  0.0745  0.3624  0.3624  0.1077  0.1278  0.1278  0.3062  0.1433
  0.1531  0.2835  0.2695  0.2695  0.2463  0.2463  0.2500  0.1743  0.2335  0.2080
  0.2080  0.1859  0.2209  0.2169  0.1939  0.2003

  free energy =  -0.197251408681E+04  energy without entropy=  -0.197276483426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3984: real time    0.1035
    SETDIJ:  cpu time    0.3369: real time    0.0853
     EDDAV:  cpu time  105.1096: real time   26.6063
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6231: real time    0.4058
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  107.6139: real time   27.2375

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.1421119E-03  (-0.1036526E-03)
 number of electron    3071.9999732 magnetization 
 augmentation part      927.6781779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4467
  1.4962  1.4962  1.0642  1.0642  0.9123  0.7984  0.7984  0.8089  0.8089  0.6503
  0.5269  0.5269  0.4245  0.3769  0.0743  0.3273  0.3273  0.3088  0.1030  0.1228
  0.1228  0.2637  0.2637  0.1484  0.1519  0.2490  0.2490  0.1719  0.2407  0.1889
  0.1889  0.2051  0.2051  0.2231  0.2231  0.2165  0.1995

  free energy =  -0.197251394470E+04  energy without entropy=  -0.197276495325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4246: real time    0.1114
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time   90.0348: real time   22.8357
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   90.8018: real time   23.0328

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1796213E-04  (-0.5566947E-04)
 number of electron    3071.9999732 magnetization 
 augmentation part      927.6781779 magnetization 

  free energy =  -0.197251396266E+04  energy without entropy=  -0.197276533828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6215: real time    0.4056
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6436: real time    2.1617
    FORCOR:  cpu time    1.0476: real time    0.2615
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1293: real time    0.0323
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.51396266 eV

  energy  without entropy=    -1972.76533828  energy(sigma->0) =    -1972.59775453
 
 d Force =-0.5161574E-01[-0.180E+00, 0.765E-01]  d Energy =-0.5106122E-01-0.555E-03
 d Force =-0.2514780E+02[-0.363E+02,-0.140E+02]  d Ewald  =-0.2514883E+02 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0598: real time    0.2732


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0299: real time    0.0117

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.513963  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.144762 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4323: real time   10.9216
    FEWALD:  cpu time    0.1493: real time    0.0379
    ORTHCH:  cpu time   13.6641: real time    3.4173
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  776.2373: real time  197.4515


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.9249: real time    0.2311
    SETDIJ:  cpu time    1.4217: real time    0.3556
     EDDAV:  cpu time  125.9839: real time   31.8378
       DOS:  cpu time    0.5274: real time    0.1319
    CHARGE:  cpu time    1.5737: real time    0.3935
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  130.4807: real time   32.9622

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6905762E-01  (-0.1868535E-01)
 number of electron    3071.9999988 magnetization 
 augmentation part      927.6750380 magnetization 

  free energy =  -0.197244488708E+04  energy without entropy=  -0.197268444113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4088: real time    0.1076
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time  124.1148: real time   31.3651
       DOS:  cpu time    0.0432: real time    0.0130
    CHARGE:  cpu time    1.6286: real time    0.4072
    MIXING:  cpu time    0.1370: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  126.6624: real time   32.0103

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2109616E-01  (-0.2133969E-01)
 number of electron    3071.9999987 magnetization 
 augmentation part      927.6641812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4571
  1.6718  1.6718  1.0742  1.0742  1.0229  1.0229  0.9030  0.8252  0.8252  0.5644
  0.5644  0.5795  0.4979  0.3690  0.3509  0.0743  0.0898  0.1046  0.3001  0.3001
  0.1244  0.1393  0.1461  0.2693  0.2693  0.1604  0.2518  0.2518  0.2492  0.1771
  0.2357  0.1950  0.1950  0.2256  0.2232  0.1968  0.2126  0.2113  0.2046

  free energy =  -0.197246598324E+04  energy without entropy=  -0.197270681383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4351: real time    0.1191
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  120.2737: real time   30.4033
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6211: real time    0.4053
    MIXING:  cpu time    0.1489: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  122.8177: real time   31.0495

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1103047E-02  (-0.1525913E-02)
 number of electron    3071.9999988 magnetization 
 augmentation part      927.6623984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4568
  1.6990  1.5872  0.9735  0.9735  0.9988  0.9988  0.8440  0.8440  0.7351  0.5419
  0.5419  0.3935  0.3935  0.3727  0.0770  0.1014  0.1014  0.1299  0.1461  0.1610
  0.2808  0.2654  0.2654  0.2458  0.2458  0.2400  0.1772  0.1891  0.1891  0.1949
  0.2176  0.2176  0.2119  0.2152  0.2165

  free energy =  -0.197246488019E+04  energy without entropy=  -0.197270486448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.6102: real time    0.1658
    SETDIJ:  cpu time    0.3331: real time    0.0820
     EDDAV:  cpu time  130.6953: real time   33.0130
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  133.4113: real time   33.7043

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.1412228E-03  (-0.2903788E-03)
 number of electron    3071.9999988 magnetization 
 augmentation part      927.6636723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4572
  1.7807  1.4982  1.0956  0.9234  0.9234  0.9663  0.9663  0.9933  0.7558  0.5301
  0.5301  0.3998  0.3998  0.3957  0.0768  0.1012  0.1012  0.1265  0.1439  0.2777
  0.2602  0.2602  0.1610  0.2532  0.2468  0.1772  0.1901  0.1901  0.2381  0.1925
  0.2194  0.2194  0.2186  0.2186  0.2109  0.2169

  free energy =  -0.197246502141E+04  energy without entropy=  -0.197270490801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3966: real time    0.1058
    SETDIJ:  cpu time    0.3292: real time    0.0824
     EDDAV:  cpu time  116.6891: real time   29.5034
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6269: real time    0.4068
    MIXING:  cpu time    0.1285: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  119.1883: real time   30.1352

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1062651E-03  (-0.1030298E-03)
 number of electron    3071.9999988 magnetization 
 augmentation part      927.6646779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4573
  1.8270  1.4967  1.1924  0.9488  0.9488  0.9732  0.9732  0.9870  0.7521  0.5317
  0.5317  0.4107  0.4107  0.3987  0.0754  0.1008  0.1008  0.1280  0.2596  0.2596
  0.1469  0.2777  0.1602  0.1744  0.2558  0.2469  0.2469  0.2366  0.2366  0.1867
  0.1867  0.2188  0.2188  0.2119  0.2119  0.1959  0.2002

  free energy =  -0.197246491515E+04  energy without entropy=  -0.197270466168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4082: real time    0.1068
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time   73.5885: real time   18.7217
       DOS:  cpu time    0.0161: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   74.3368: real time   18.9148

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.2543983E-04  (-0.2190426E-04)
 number of electron    3071.9999988 magnetization 
 augmentation part      927.6646779 magnetization 

  free energy =  -0.197246488971E+04  energy without entropy=  -0.197270480769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6224: real time    0.4056
    FORLOC:  cpu time    0.5483: real time    0.1371
    FORNL :  cpu time    8.6631: real time    2.1661
    FORCOR:  cpu time    1.0514: real time    0.2639
    FORHAR:  cpu time    0.6082: real time    0.1521
    MIXING:  cpu time    0.1308: real time    0.0327
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.46488971 eV

  energy  without entropy=    -1972.70480769  energy(sigma->0) =    -1972.54486237
 
 d Force =-0.4926462E-01[-0.177E+00, 0.788E-01]  d Energy =-0.4907295E-01-0.192E-03
 d Force =-0.2451009E+02[-0.356E+02,-0.134E+02]  d Ewald  =-0.2451151E+02 0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0426: real time    0.2673


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.464890  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.095689 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3720: real time   10.9000
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.9987: real time    3.5006
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  773.9734: real time  196.8736


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7174: real time    0.1812
    SETDIJ:  cpu time    1.2701: real time    0.3185
     EDDAV:  cpu time  123.9185: real time   31.3989
       DOS:  cpu time    0.4601: real time    0.1151
    CHARGE:  cpu time    1.5875: real time    0.3971
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  128.0034: real time   32.4232

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.6588401E-01  (-0.1900863E-01)
 number of electron    3072.0000169 magnetization 
 augmentation part      927.6463342 magnetization 

  free energy =  -0.197239903114E+04  energy without entropy=  -0.197262758605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4062: real time    0.1075
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  125.4208: real time   31.6907
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6498: real time    0.4100
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  127.9573: real time   32.3288

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1976972E-01  (-0.2041601E-01)
 number of electron    3072.0000170 magnetization 
 augmentation part      927.6537624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4558
  1.8311  1.5164  1.2859  0.9948  0.9513  0.9513  0.9729  0.9729  0.6818  0.5662
  0.5662  0.4973  0.4973  0.3966  0.0774  0.0995  0.0995  0.3192  0.2833  0.2833
  0.1263  0.1423  0.2760  0.1604  0.2527  0.2527  0.2402  0.2402  0.2426  0.1801
  0.1801  0.1849  0.1849  0.2183  0.2183  0.2113  0.2113  0.2098  0.2015

  free energy =  -0.197241880086E+04  energy without entropy=  -0.197264708056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4040: real time    0.1054
    SETDIJ:  cpu time    0.3309: real time    0.0831
     EDDAV:  cpu time  121.5969: real time   30.7365
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6374: real time    0.4087
    MIXING:  cpu time    0.1508: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  124.1349: real time   31.3753

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.7672445E-04  (-0.7145423E-03)
 number of electron    3072.0000169 magnetization 
 augmentation part      927.6555241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4568
  1.8198  1.3977  1.3977  0.8611  0.8611  0.8876  0.8876  0.8640  0.6676  0.5132
  0.4597  0.4597  0.4715  0.0806  0.2949  0.2949  0.1019  0.1148  0.1314  0.2693
  0.2693  0.2542  0.1636  0.1636  0.2438  0.2337  0.2337  0.1731  0.1867  0.1867
  0.2188  0.2188  0.2054  0.2054  0.1934

  free energy =  -0.197241872413E+04  energy without entropy=  -0.197264706566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4314: real time    0.1142
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time  123.0254: real time   31.0890
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6312: real time    0.4079
    MIXING:  cpu time    0.1225: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  125.5544: real time   31.7278

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1079537E-04  (-0.1129900E-03)
 number of electron    3072.0000170 magnetization 
 augmentation part      927.6576963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4536
  1.8205  1.3958  1.3958  0.8643  0.8643  0.8966  0.8966  0.8728  0.6689  0.5216
  0.4651  0.4651  0.4696  0.3121  0.3121  0.0806  0.0998  0.1155  0.1281  0.2815
  0.2815  0.2674  0.1560  0.2439  0.2403  0.2263  0.2263  0.1703  0.1739  0.1866
  0.1866  0.2208  0.2150  0.2067  0.2067  0.1944

  free energy =  -0.197241873493E+04  energy without entropy=  -0.197264700316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4124: real time    0.1067
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time   87.8656: real time   22.2868
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   88.6219: real time   22.4797

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.4791084E-04  (-0.3665917E-04)
 number of electron    3072.0000170 magnetization 
 augmentation part      927.6576963 magnetization 

  free energy =  -0.197241868702E+04  energy without entropy=  -0.197264696049E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6060: real time    0.4018
    FORLOC:  cpu time    0.5518: real time    0.1375
    FORNL :  cpu time    8.6312: real time    2.1584
    FORCOR:  cpu time    1.0465: real time    0.2615
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1253: real time    0.0313
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.41868702 eV

  energy  without entropy=    -1972.64696049  energy(sigma->0) =    -1972.49477818
 
 d Force =-0.4635320E-01[-0.174E+00, 0.813E-01]  d Energy =-0.4620269E-01-0.151E-03
 d Force =-0.2366478E+02[-0.347E+02,-0.126E+02]  d Ewald  =-0.2366660E+02 0.182E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0511: real time    0.2703


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0311: real time    0.0122

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.418687  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.049487 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3168: real time   10.9046
    FEWALD:  cpu time    0.1504: real time    0.0381
    ORTHCH:  cpu time   14.1013: real time    3.5272
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  661.4109: real time  168.4664


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7079: real time    0.1784
    SETDIJ:  cpu time    1.2692: real time    0.3175
     EDDAV:  cpu time  123.5073: real time   31.2336
       DOS:  cpu time    0.4270: real time    0.1443
    CHARGE:  cpu time    1.5599: real time    0.3931
    MIXING:  cpu time    0.0481: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time  127.5249: real time   32.2808

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.5864052E-01  (-0.1619522E-01)
 number of electron    3072.0000180 magnetization 
 augmentation part      927.6591252 magnetization 

  free energy =  -0.197236009441E+04  energy without entropy=  -0.197257657123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4833: real time    0.1330
    SETDIJ:  cpu time    0.3322: real time    0.0836
     EDDAV:  cpu time  125.7388: real time   31.7683
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6208: real time    0.4053
    MIXING:  cpu time    0.1339: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  128.3236: real time   32.4273

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1598739E-01  (-0.1624910E-01)
 number of electron    3072.0000179 magnetization 
 augmentation part      927.6595180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4636
  1.8206  1.3881  1.3881  0.9880  0.9880  0.9062  0.9062  0.8805  0.7304  0.7304
  0.5040  0.5040  0.4552  0.3863  0.3863  0.0803  0.0992  0.1126  0.1238  0.3010
  0.1559  0.2865  0.2690  0.2690  0.2639  0.1736  0.1736  0.1841  0.1841  0.2384
  0.2384  0.2421  0.2179  0.2179  0.2128  0.2128  0.2033  0.1941

  free energy =  -0.197237608180E+04  energy without entropy=  -0.197259331750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4027: real time    0.1079
    SETDIJ:  cpu time    0.3451: real time    0.0847
     EDDAV:  cpu time  125.1707: real time   31.6271
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6318: real time    0.4080
    MIXING:  cpu time    0.1392: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time  127.7058: real time   32.2665

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2502550E-03  (-0.7216505E-03)
 number of electron    3072.0000180 magnetization 
 augmentation part      927.6585367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4651
  1.8159  1.4041  1.4041  0.9894  0.9894  0.9314  0.9314  0.8649  0.7448  0.7448
  0.5265  0.5265  0.4857  0.4343  0.3936  0.3936  0.0802  0.1006  0.1006  0.1238
  0.2969  0.2795  0.1536  0.2655  0.2655  0.2488  0.1721  0.1763  0.1799  0.1799
  0.2359  0.2359  0.1910  0.2011  0.2177  0.2177  0.2134  0.2134  0.2092

  free energy =  -0.197237583155E+04  energy without entropy=  -0.197259250013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4095: real time    0.1066
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  120.3695: real time   30.4310
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6192: real time    0.4049
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  122.8911: real time   31.0658

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.3234542E-05  (-0.1037914E-03)
 number of electron    3072.0000180 magnetization 
 augmentation part      927.6578130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4505
  1.7835  1.2620  1.2620  0.9447  0.9447  0.8279  0.7841  0.7841  0.6448  0.6448
  0.4877  0.4229  0.4229  0.4075  0.0806  0.1041  0.1133  0.1424  0.2858  0.1536
  0.2649  0.2649  0.2541  0.2541  0.1680  0.1897  0.1897  0.1874  0.2215  0.2215
  0.2264  0.1989  0.2012  0.2061  0.2166

  free energy =  -0.197237583478E+04  energy without entropy=  -0.197259256673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4018: real time    0.1043
    SETDIJ:  cpu time    0.3321: real time    0.0837
     EDDAV:  cpu time   80.6060: real time   20.4704
       DOS:  cpu time    0.0186: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   81.3607: real time   20.6642

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2681010E-04  (-0.2356861E-04)
 number of electron    3072.0000180 magnetization 
 augmentation part      927.6578130 magnetization 

  free energy =  -0.197237580797E+04  energy without entropy=  -0.197259251206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6062: real time    0.4016
    FORLOC:  cpu time    0.5453: real time    0.1370
    FORNL :  cpu time    8.6432: real time    2.1605
    FORCOR:  cpu time    1.0456: real time    0.2618
    FORHAR:  cpu time    0.6072: real time    0.1521
    MIXING:  cpu time    0.1214: real time    0.0304
    OFIELD:  cpu time    0.0026: real time    0.0008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.37580797 eV

  energy  without entropy=    -1972.59251206  energy(sigma->0) =    -1972.44804267
 
 d Force =-0.4305114E-01[-0.171E+00, 0.844E-01]  d Energy =-0.4287905E-01-0.172E-03
 d Force =-0.2263975E+02[-0.336E+02,-0.116E+02]  d Ewald  =-0.2264191E+02 0.216E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2548: real time    0.4809


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0445: real time    0.0190

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.375808  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.006608 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7883: real time   11.0089
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9939: real time    3.5003
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  655.1531: real time  167.0488


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3489: real time    0.3397
    SETDIJ:  cpu time    1.2549: real time    0.3139
     EDDAV:  cpu time  126.7483: real time   32.0611
       DOS:  cpu time    0.6397: real time    0.1600
    CHARGE:  cpu time    1.5630: real time    0.3911
    MIXING:  cpu time    0.0351: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  131.6026: real time   33.2778

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.5670729E-01  (-0.1638136E-01)
 number of electron    3072.0000009 magnetization 
 augmentation part      927.6629603 magnetization 

  free energy =  -0.197231912750E+04  energy without entropy=  -0.197252491713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4160: real time    0.1074
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time  124.3136: real time   31.4122
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6312: real time    0.4079
    MIXING:  cpu time    0.1292: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  126.8251: real time   32.0463

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1710912E-01  (-0.1749818E-01)
 number of electron    3072.0000010 magnetization 
 augmentation part      927.6551669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4519
  1.7933  1.2779  1.2779  0.9936  0.9936  0.8655  0.7761  0.7761  0.6575  0.6575
  0.5197  0.5197  0.4077  0.4077  0.4265  0.0802  0.0939  0.1082  0.2760  0.2760
  0.1427  0.2668  0.2668  0.1527  0.1588  0.2490  0.2389  0.2389  0.1741  0.2283
  0.1887  0.1894  0.2125  0.2125  0.2152  0.1976  0.2025

  free energy =  -0.197233623662E+04  energy without entropy=  -0.197254207699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4131: real time    0.1084
    SETDIJ:  cpu time    0.3393: real time    0.0859
     EDDAV:  cpu time  122.1985: real time   30.8841
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6250: real time    0.4063
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  124.7261: real time   31.5223

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4892598E-04  (-0.5615824E-03)
 number of electron    3072.0000010 magnetization 
 augmentation part      927.6541373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4570
  1.7704  1.2915  1.2915  1.0341  1.0341  0.8607  0.8039  0.8039  0.6609  0.6609
  0.6328  0.6328  0.4194  0.4194  0.4140  0.0799  0.0936  0.1079  0.2991  0.2991
  0.1419  0.1535  0.1558  0.2659  0.2659  0.2534  0.1729  0.2385  0.2385  0.1885
  0.1912  0.1954  0.1992  0.2319  0.2124  0.2124  0.2226  0.2162

  free energy =  -0.197233618769E+04  energy without entropy=  -0.197254177708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4035: real time    0.1051
    SETDIJ:  cpu time    0.3299: real time    0.0829
     EDDAV:  cpu time  119.0421: real time   30.1003
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.7911: real time   30.2921

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1418631E-04  (-0.8073980E-04)
 number of electron    3072.0000010 magnetization 
 augmentation part      927.6541373 magnetization 

  free energy =  -0.197233620188E+04  energy without entropy=  -0.197254190958E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6134: real time    0.4042
    FORLOC:  cpu time    0.5530: real time    0.1371
    FORNL :  cpu time    8.6384: real time    2.1605
    FORCOR:  cpu time    1.0473: real time    0.2615
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1342: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.33620188 eV

  energy  without entropy=    -1972.54190958  energy(sigma->0) =    -1972.40477111
 
 d Force =-0.4011258E-01[-0.168E+00, 0.875E-01]  d Energy =-0.3960610E-01-0.506E-03
 d Force =-0.2146115E+02[-0.324E+02,-0.105E+02]  d Ewald  =-0.2146368E+02 0.253E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0385: real time    0.2662


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0355: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.336202  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.967002 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.7830: real time   10.9670
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   13.9858: real time    3.4984
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  570.7554: real time  145.3844


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0702: real time    0.2687
    SETDIJ:  cpu time    1.1385: real time    0.2848
     EDDAV:  cpu time  117.4777: real time   29.7604
       DOS:  cpu time    0.4946: real time    0.1237
    CHARGE:  cpu time    1.6597: real time    0.4149
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  121.8906: real time   30.8651

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.5452626E-01  (-0.1716023E-01)
 number of electron    3071.9999695 magnetization 
 augmentation part      927.6496168 magnetization 

  free energy =  -0.197228166143E+04  energy without entropy=  -0.197247714668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1063
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  124.1759: real time   31.3761
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6220: real time    0.4066
    MIXING:  cpu time    0.1446: real time    0.0367
    --------------------------------------------
      LOOP:  cpu time  126.6931: real time   32.0119

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1722499E-01  (-0.1757231E-01)
 number of electron    3071.9999696 magnetization 
 augmentation part      927.6471106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4556
  1.7758  1.2791  1.2791  0.9968  0.9968  0.8527  0.8527  0.6600  0.6600  0.5859
  0.5859  0.3943  0.3333  0.3333  0.3280  0.3280  0.0816  0.1001  0.1284  0.2764
  0.1493  0.1527  0.2501  0.2501  0.2505  0.1764  0.1841  0.1974  0.1974  0.1960
  0.2338  0.2274  0.2274  0.2108  0.2147

  free energy =  -0.197229888642E+04  energy without entropy=  -0.197249418650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4218: real time    0.1087
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  121.5149: real time   30.7166
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6117: real time    0.4041
    MIXING:  cpu time    0.1140: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time  124.0178: real time   31.3460

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3682793E-04  (-0.5504989E-03)
 number of electron    3071.9999696 magnetization 
 augmentation part      927.6483822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4563
  1.7884  1.3011  1.3011  0.9814  0.9814  0.8886  0.8886  0.6417  0.6417  0.5511
  0.5511  0.5017  0.5017  0.3523  0.3187  0.3187  0.0815  0.1014  0.1276  0.2771
  0.1487  0.1502  0.2570  0.2473  0.2473  0.1751  0.2341  0.2341  0.2231  0.2231
  0.1846  0.1967  0.1967  0.1968  0.2036  0.2126

  free energy =  -0.197229892325E+04  energy without entropy=  -0.197249463698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3984: real time    0.1030
    SETDIJ:  cpu time    0.3574: real time    0.0895
     EDDAV:  cpu time  113.9247: real time   28.8115
       DOS:  cpu time    0.0186: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time  114.6885: real time   29.0085

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.2315111E-04  (-0.9345460E-04)
 number of electron    3071.9999696 magnetization 
 augmentation part      927.6483822 magnetization 

  free energy =  -0.197229890010E+04  energy without entropy=  -0.197249437129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6114: real time    0.4031
    FORLOC:  cpu time    0.5515: real time    0.1373
    FORNL :  cpu time    8.7019: real time    2.1769
    FORCOR:  cpu time    1.0478: real time    0.2617
    FORHAR:  cpu time    0.6084: real time    0.1521
    MIXING:  cpu time    0.1259: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.29890010 eV

  energy  without entropy=    -1972.49437129  energy(sigma->0) =    -1972.36405716
 
 d Force =-0.3805250E-01[-0.166E+00, 0.899E-01]  d Energy =-0.3730178E-01-0.751E-03
 d Force =-0.2013060E+02[-0.311E+02,-0.920E+01]  d Ewald  =-0.2013353E+02 0.293E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0654: real time    0.2753


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.298900  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.929700 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3526: real time   10.9045
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.0388: real time    3.5131
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  554.0612: real time  141.2654


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1403: real time    0.2854
    SETDIJ:  cpu time    0.7426: real time    0.1858
     EDDAV:  cpu time  126.9677: real time   32.0951
       DOS:  cpu time    0.6257: real time    0.1565
    CHARGE:  cpu time    1.5676: real time    0.3920
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  131.0930: real time   33.1272

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.5488528E-01  (-0.1908429E-01)
 number of electron    3071.9999375 magnetization 
 augmentation part      927.6427138 magnetization 

  free energy =  -0.197224403797E+04  energy without entropy=  -0.197243116924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4205: real time    0.1101
    SETDIJ:  cpu time    0.3290: real time    0.0824
     EDDAV:  cpu time  125.3920: real time   31.6826
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6286: real time    0.4073
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.9203: real time   32.3199

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2011113E-01  (-0.1955460E-01)
 number of electron    3071.9999376 magnetization 
 augmentation part      927.6475467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4511
  1.7828  1.3014  1.3014  1.0221  1.0221  0.8973  0.8973  0.6354  0.6243  0.6243
  0.5913  0.5913  0.5242  0.3668  0.3155  0.3155  0.0814  0.0981  0.1264  0.2826
  0.1502  0.1502  0.2603  0.2603  0.2365  0.2365  0.1653  0.2384  0.2384  0.1813
  0.2234  0.1860  0.1918  0.1990  0.2016  0.2016  0.2043  0.2150

  free energy =  -0.197226414910E+04  energy without entropy=  -0.197244986318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3956: real time    0.1060
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  125.1108: real time   31.6141
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6248: real time    0.4062
    MIXING:  cpu time    0.1360: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  127.6129: real time   32.2472

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1247784E-02  (-0.1348142E-02)
 number of electron    3071.9999375 magnetization 
 augmentation part      927.6437886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4504
  1.7695  1.3002  1.3002  1.0232  1.0232  0.9039  0.9039  0.6464  0.6464  0.6389
  0.6389  0.5528  0.5528  0.4116  0.3211  0.3211  0.0815  0.3348  0.0987  0.1214
  0.1297  0.2773  0.1494  0.1555  0.2532  0.2532  0.2487  0.2487  0.2315  0.2315
  0.2253  0.1795  0.1870  0.1870  0.2006  0.2006  0.2094  0.2032  0.2032

  free energy =  -0.197226290131E+04  energy without entropy=  -0.197244980642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4031: real time    0.1053
    SETDIJ:  cpu time    0.3330: real time    0.0839
     EDDAV:  cpu time  125.7463: real time   31.7783
       DOS:  cpu time    0.0158: real time    0.0042
    CHARGE:  cpu time    1.6402: real time    0.4080
    MIXING:  cpu time    0.1689: real time    0.0430
    --------------------------------------------
      LOOP:  cpu time  128.3054: real time   32.4222

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3684015E-04  (-0.1800293E-03)
 number of electron    3071.9999375 magnetization 
 augmentation part      927.6447114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4379
  1.7057  1.0782  1.0782  0.9875  0.9875  0.8593  0.8593  0.6417  0.5949  0.5949
  0.5116  0.5116  0.3285  0.3285  0.3567  0.0818  0.1113  0.1215  0.1332  0.1483
  0.2722  0.2549  0.2494  0.2494  0.2262  0.2262  0.2329  0.2310  0.1793  0.1793
  0.2117  0.2013  0.2013  0.1956  0.1956

  free energy =  -0.197226293815E+04  energy without entropy=  -0.197244983011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4027: real time    0.1047
    SETDIJ:  cpu time    0.3262: real time    0.0818
     EDDAV:  cpu time   84.2946: real time   21.3958
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   85.0406: real time   21.5866

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2319511E-04  (-0.3996153E-04)
 number of electron    3071.9999375 magnetization 
 augmentation part      927.6447114 magnetization 

  free energy =  -0.197226291496E+04  energy without entropy=  -0.197244955751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6057: real time    0.4015
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6578: real time    2.1652
    FORCOR:  cpu time    1.0504: real time    0.2628
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1209: real time    0.0302
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.26291496 eV

  energy  without entropy=    -1972.44955751  energy(sigma->0) =    -1972.32512914
 
 d Force =-0.3663478E-01[-0.164E+00, 0.910E-01]  d Energy =-0.3598514E-01-0.650E-03
 d Force =-0.1868039E+02[-0.296E+02,-0.778E+01]  d Ewald  =-0.1868369E+02 0.330E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0488: real time    0.2693


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.262915  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.893715 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.9898: real time   10.9668
    FEWALD:  cpu time    0.1499: real time    0.0381
    ORTHCH:  cpu time   13.9664: real time    3.4923
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  667.5442: real time  169.8385


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7486: real time    0.1890
    SETDIJ:  cpu time    1.3971: real time    0.3497
     EDDAV:  cpu time  122.6460: real time   31.0006
       DOS:  cpu time    0.4667: real time    0.1168
    CHARGE:  cpu time    1.5899: real time    0.3976
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  126.8968: real time   32.0658

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.5425692E-01  (-0.1924950E-01)
 number of electron    3071.9999114 magnetization 
 augmentation part      927.6473150 magnetization 

  free energy =  -0.197220868124E+04  energy without entropy=  -0.197238789115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4119: real time    0.1081
    SETDIJ:  cpu time    0.3274: real time    0.0819
     EDDAV:  cpu time  125.4717: real time   31.7091
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6230: real time    0.4042
    MIXING:  cpu time    0.1285: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  127.9789: real time   32.3399

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2003094E-01  (-0.2024578E-01)
 number of electron    3071.9999115 magnetization 
 augmentation part      927.6407394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4370
  1.7116  1.0989  1.0989  1.0174  1.0174  0.8670  0.8670  0.6559  0.6559  0.6007
  0.5319  0.5319  0.3704  0.3704  0.3277  0.3277  0.0817  0.1090  0.1090  0.1261
  0.1465  0.2725  0.2725  0.2569  0.2477  0.2234  0.2234  0.1790  0.1790  0.2353
  0.2240  0.2240  0.2152  0.2011  0.2011  0.1958  0.1958

  free energy =  -0.197222871218E+04  energy without entropy=  -0.197240836664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4362: real time    0.1159
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  121.5149: real time   30.7151
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6300: real time    0.4077
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  124.0567: real time   31.3578

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1724585E-03  (-0.6557769E-03)
 number of electron    3071.9999115 magnetization 
 augmentation part      927.6397674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4411
  1.7024  1.1020  1.1020  1.0044  1.0044  0.8558  0.8558  0.7844  0.7844  0.5775
  0.5775  0.5270  0.5270  0.3359  0.3359  0.0812  0.3181  0.3181  0.1087  0.1087
  0.1260  0.1459  0.2744  0.1764  0.1764  0.2256  0.2256  0.2555  0.2478  0.1944
  0.1944  0.2002  0.2002  0.2352  0.2200  0.2200  0.2221  0.2122

  free energy =  -0.197222853972E+04  energy without entropy=  -0.197240790990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4011: real time    0.1067
    SETDIJ:  cpu time    0.3306: real time    0.0832
     EDDAV:  cpu time  121.6702: real time   30.7506
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  122.4192: real time   30.9450

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1766079E-04  (-0.9218938E-04)
 number of electron    3071.9999115 magnetization 
 augmentation part      927.6397674 magnetization 

  free energy =  -0.197222855738E+04  energy without entropy=  -0.197240784886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6099: real time    0.4025
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6434: real time    2.1614
    FORCOR:  cpu time    1.0455: real time    0.2612
    FORHAR:  cpu time    0.6072: real time    0.1519
    MIXING:  cpu time    0.1346: real time    0.0336
    OFIELD:  cpu time    0.0022: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.22855738 eV

  energy  without entropy=    -1972.40784886  energy(sigma->0) =    -1972.28832121
 
 d Force =-0.3526989E-01[-0.163E+00, 0.921E-01]  d Energy =-0.3435758E-01-0.912E-03
 d Force =-0.1711444E+02[-0.280E+02,-0.624E+01]  d Ewald  =-0.1711812E+02 0.368E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0929: real time    0.2840


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0360: real time    0.0123

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.228557  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.859357 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.7018: real time   10.9385
    FEWALD:  cpu time    0.1504: real time    0.0383
    ORTHCH:  cpu time   13.6895: real time    3.4235
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  568.5722: real time  144.8034


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1074: real time    0.2787
    SETDIJ:  cpu time    1.2000: real time    0.3005
     EDDAV:  cpu time  121.0531: real time   30.5977
       DOS:  cpu time    0.3613: real time    0.1473
    CHARGE:  cpu time    1.5611: real time    0.3926
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  125.3334: real time   31.7295

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.5363313E-01  (-0.1957104E-01)
 number of electron    3071.9998743 magnetization 
 augmentation part      927.6336749 magnetization 

  free energy =  -0.197217490659E+04  energy without entropy=  -0.197234848468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7898: real time    0.2175
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  125.3391: real time   31.6691
       DOS:  cpu time    0.0167: real time    0.0043
    CHARGE:  cpu time    1.6151: real time    0.4039
    MIXING:  cpu time    0.1497: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  128.2373: real time   32.4141

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1956101E-01  (-0.1993239E-01)
 number of electron    3071.9998742 magnetization 
 augmentation part      927.6338052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4278
  1.5896  0.9922  0.9922  0.9021  0.9021  0.8901  0.8901  0.6792  0.6792  0.5107
  0.5107  0.3340  0.3340  0.3458  0.3458  0.3165  0.1139  0.1139  0.1254  0.1533
  0.2405  0.2405  0.2500  0.2500  0.2300  0.2300  0.1782  0.1782  0.2300  0.2218
  0.2116  0.2004  0.2004  0.1946  0.1946

  free energy =  -0.197219446760E+04  energy without entropy=  -0.197236831235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5686: real time    0.1603
    SETDIJ:  cpu time    0.3329: real time    0.0841
     EDDAV:  cpu time  122.9117: real time   31.0606
       DOS:  cpu time    0.0173: real time    0.0043
    CHARGE:  cpu time    1.6291: real time    0.4073
    MIXING:  cpu time    0.1125: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  125.5698: real time   31.7467

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2572685E-04  (-0.6842056E-03)
 number of electron    3071.9998743 magnetization 
 augmentation part      927.6357465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4315
  1.6221  0.9998  0.9998  1.0089  1.0089  0.8776  0.8776  0.6791  0.6791  0.4842
  0.4842  0.4097  0.4097  0.3525  0.3525  0.3349  0.1139  0.1139  0.1237  0.1553
  0.1648  0.2312  0.2312  0.2446  0.2446  0.2480  0.2329  0.2304  0.2304  0.1833
  0.1941  0.1941  0.2127  0.2110  0.1947  0.1997

  free energy =  -0.197219444188E+04  energy without entropy=  -0.197236822219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4101: real time    0.1064
    SETDIJ:  cpu time    0.3284: real time    0.0814
     EDDAV:  cpu time  124.7740: real time   31.5273
       DOS:  cpu time    0.0164: real time    0.0041
    CHARGE:  cpu time    1.6192: real time    0.4049
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  127.2777: real time   32.1561

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.3587187E-04  (-0.1733422E-03)
 number of electron    3071.9998743 magnetization 
 augmentation part      927.6379070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4288
  1.6465  1.0476  1.0476  1.0075  1.0075  0.8759  0.8759  0.6588  0.6588  0.4964
  0.4964  0.4462  0.4462  0.3507  0.3507  0.3350  0.1067  0.1067  0.1282  0.1381
  0.1673  0.1673  0.2310  0.2310  0.2451  0.2451  0.2482  0.1977  0.1977  0.1931
  0.1931  0.2271  0.2271  0.2324  0.2075  0.2075  0.2202

  free energy =  -0.197219447775E+04  energy without entropy=  -0.197236831953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3984: real time    0.1065
    SETDIJ:  cpu time    0.3299: real time    0.0829
     EDDAV:  cpu time   85.8309: real time   21.7813
       DOS:  cpu time    0.0155: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   86.5740: real time   21.9745

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.7801899E-04  (-0.7570502E-04)
 number of electron    3071.9998743 magnetization 
 augmentation part      927.6379070 magnetization 

  free energy =  -0.197219439973E+04  energy without entropy=  -0.197236812114E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6271: real time    0.4068
    FORLOC:  cpu time    0.5498: real time    0.1374
    FORNL :  cpu time    8.6467: real time    2.1630
    FORCOR:  cpu time    1.0479: real time    0.2617
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1309: real time    0.0327
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.19439973 eV

  energy  without entropy=    -1972.36812114  energy(sigma->0) =    -1972.25230687
 
 d Force =-0.3453882E-01[-0.162E+00, 0.928E-01]  d Energy =-0.3415765E-01-0.381E-03
 d Force =-0.1546236E+02[-0.263E+02,-0.461E+01]  d Ewald  =-0.1546631E+02 0.395E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0496: real time    0.2692


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0412: real time    0.0172

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.194400  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.825199 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2365: real time   10.8797
    FEWALD:  cpu time    0.1493: real time    0.0379
    ORTHCH:  cpu time   13.9931: real time    3.4999
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  659.8673: real time  168.0841


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8476: real time    0.2136
    SETDIJ:  cpu time    1.2243: real time    0.3070
     EDDAV:  cpu time  121.9538: real time   30.8236
       DOS:  cpu time    0.3994: real time    0.1358
    CHARGE:  cpu time    1.5516: real time    0.3899
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  126.0260: real time   31.8824

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.5681760E-01  (-0.2201015E-01)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.6460432 magnetization 

  free energy =  -0.197213766015E+04  energy without entropy=  -0.197230824550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3940: real time    0.1056
    SETDIJ:  cpu time    0.3449: real time    0.0850
     EDDAV:  cpu time  125.5204: real time   31.7133
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6376: real time    0.4095
    MIXING:  cpu time    0.1381: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  128.0530: real time   32.3526

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2305198E-01  (-0.2302658E-01)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.6360599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4224
  1.6310  1.0814  1.0814  1.0625  1.0625  0.8746  0.8746  0.6416  0.6416  0.5090
  0.5090  0.4583  0.4583  0.3558  0.3558  0.3355  0.0935  0.1066  0.1066  0.1261
  0.1470  0.2733  0.1681  0.2350  0.2350  0.2224  0.2224  0.2489  0.2429  0.2429
  0.2297  0.2297  0.2312  0.1785  0.2118  0.2016  0.2016  0.1938  0.1938

  free energy =  -0.197216071212E+04  energy without entropy=  -0.197233199063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4084: real time    0.1068
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  122.7595: real time   31.0239
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.2818: real time   31.6594

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5264050E-03  (-0.9577249E-03)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.6394663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4082
  1.2053  1.1350  1.1350  1.0388  1.0388  0.7264  0.7264  0.7155  0.4085  0.4085
  0.4781  0.4058  0.4058  0.0940  0.1048  0.1048  0.2850  0.2850  0.1422  0.2650
  0.2610  0.2353  0.2353  0.1630  0.1693  0.1728  0.2028  0.2028  0.1865  0.2442
  0.2421  0.2019  0.2101  0.2313  0.2209

  free energy =  -0.197216018572E+04  energy without entropy=  -0.197233081248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4044: real time    0.1054
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  124.6527: real time   31.4963
       DOS:  cpu time    0.0990: real time    0.0316
    CHARGE:  cpu time    1.6056: real time    0.4027
    MIXING:  cpu time    0.1229: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  127.2105: real time   32.1485

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.6923173E-04  (-0.1875535E-03)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.6365535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4057
  1.1792  1.1494  1.1494  1.0447  1.0447  0.7264  0.7264  0.6850  0.6181  0.4138
  0.4138  0.4067  0.4067  0.0865  0.0970  0.1125  0.1205  0.2847  0.2847  0.1615
  0.1695  0.1729  0.2633  0.2633  0.2342  0.2342  0.2014  0.2014  0.2448  0.2448
  0.1877  0.2311  0.2222  0.2174  0.2036  0.2020

  free energy =  -0.197216025495E+04  energy without entropy=  -0.197233079449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   5)  ---------------------------------------


    POTLOK:  cpu time    0.8017: real time    0.3250
    SETDIJ:  cpu time    0.3341: real time    0.0816
     EDDAV:  cpu time   92.6800: real time   23.4931
       DOS:  cpu time    0.0160: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   93.8296: real time   23.9041

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.9347341E-04  (-0.5653497E-04)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.6365535 magnetization 

  free energy =  -0.197216016148E+04  energy without entropy=  -0.197233080273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5773: real time    0.3944
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6740: real time    2.1756
    FORCOR:  cpu time    1.0514: real time    0.2629
    FORHAR:  cpu time    0.6079: real time    0.1521
    MIXING:  cpu time    0.1261: real time    0.0316
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.16016148 eV

  energy  without entropy=    -1972.33080273  energy(sigma->0) =    -1972.21704190
 
 d Force =-0.3474932E-01[-0.162E+00, 0.926E-01]  d Energy =-0.3423825E-01-0.511E-03
 d Force =-0.1374651E+02[-0.246E+02,-0.291E+01]  d Ewald  =-0.1375082E+02 0.431E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1712: real time    0.3155


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0096: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.160161  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.790961 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5097: real time   11.5822
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9456: real time    3.4873
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  667.4894: real time  170.7313


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3807: real time    0.0969
    SETDIJ:  cpu time    1.2059: real time    0.3016
     EDDAV:  cpu time  136.1386: real time   34.4336
       DOS:  cpu time    0.0540: real time    0.0136
    CHARGE:  cpu time    1.5765: real time    0.3942
    MIXING:  cpu time    0.0472: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  139.4058: real time   35.2526

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.5772161E-01  (-0.2389105E-01)
 number of electron    3071.9998831 magnetization 
 augmentation part      927.6365077 magnetization 

  free energy =  -0.197210253334E+04  energy without entropy=  -0.197227266235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8205: real time   33.7617
    SETDIJ:  cpu time    0.3272: real time    0.0820
     EDDAV:  cpu time  126.5182: real time   31.9657
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6165: real time    0.4042
    MIXING:  cpu time    0.1338: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.4323: real time   66.2511

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2263414E-01  (-0.2291384E-01)
 number of electron    3071.9998832 magnetization 
 augmentation part      927.6460402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4096
  1.2314  1.2314  1.0377  1.0377  0.9879  0.8426  0.8426  0.7146  0.7146  0.4213
  0.4213  0.4080  0.4080  0.0899  0.0964  0.3254  0.3254  0.1089  0.1201  0.2878
  0.2878  0.1616  0.1678  0.1723  0.2594  0.2594  0.2321  0.2321  0.1844  0.2015
  0.2015  0.2480  0.2023  0.2095  0.2181  0.2181  0.2226  0.2324

  free energy =  -0.197212516748E+04  energy without entropy=  -0.197229553197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1064
    SETDIJ:  cpu time    0.3350: real time    0.0846
     EDDAV:  cpu time  129.8092: real time   32.7913
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6283: real time    0.4071
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  132.3290: real time   33.4282

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.5207531E-04  (-0.7237259E-03)
 number of electron    3071.9998832 magnetization 
 augmentation part      927.6469760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4142
  1.2549  1.2549  1.0386  1.0386  0.9633  0.8635  0.8635  0.7112  0.7112  0.5636
  0.5636  0.3950  0.3950  0.3602  0.3602  0.0870  0.1015  0.1083  0.1184  0.2791
  0.2791  0.1591  0.1675  0.2706  0.1730  0.1994  0.1994  0.2325  0.2325  0.2527
  0.2527  0.1866  0.2006  0.2074  0.2074  0.2115  0.2282  0.2224  0.2413

  free energy =  -0.197212511540E+04  energy without entropy=  -0.197229528856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3983: real time    0.1040
    SETDIJ:  cpu time    0.3296: real time    0.0829
     EDDAV:  cpu time  118.4299: real time   29.9401
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.1741: real time   30.1310

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.7217634E-05  (-0.8522059E-04)
 number of electron    3071.9998832 magnetization 
 augmentation part      927.6469760 magnetization 

  free energy =  -0.197212510818E+04  energy without entropy=  -0.197229516983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6089: real time    0.4022
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6142: real time    2.1561
    FORCOR:  cpu time    1.0518: real time    0.2610
    FORHAR:  cpu time    0.6064: real time    0.1517
    MIXING:  cpu time    0.1456: real time    0.0364
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.12510818 eV

  energy  without entropy=    -1972.29516983  energy(sigma->0) =    -1972.18179540
 
 d Force =-0.3586625E-01[-0.164E+00, 0.919E-01]  d Energy =-0.3505329E-01-0.813E-03
 d Force =-0.1196132E+02[-0.228E+02,-0.115E+01]  d Ewald  =-0.1196588E+02 0.456E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0356: real time    0.2647


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0366: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.125108  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.755908 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4484: real time   10.8887
    FEWALD:  cpu time    0.1530: real time    0.0388
    ORTHCH:  cpu time   13.9720: real time    3.4931
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  587.0852: real time  183.0467


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7069: real time    0.1785
    SETDIJ:  cpu time    1.4816: real time    0.3705
     EDDAV:  cpu time  136.5666: real time   34.4781
       DOS:  cpu time    0.3908: real time    0.1103
    CHARGE:  cpu time    1.5662: real time    0.3939
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  140.7598: real time   35.5432

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.5828525E-01  (-0.2379683E-01)
 number of electron    3071.9999270 magnetization 
 augmentation part      927.6645163 magnetization 

  free energy =  -0.197206683015E+04  energy without entropy=  -0.197223957785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3893: real time    0.1062
    SETDIJ:  cpu time    0.3330: real time    0.0817
     EDDAV:  cpu time  125.9780: real time   31.8301
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6173: real time    0.4045
    MIXING:  cpu time    0.1249: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  128.4600: real time   32.4583

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2161660E-01  (-0.2197471E-01)
 number of electron    3071.9999271 magnetization 
 augmentation part      927.6537995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4018
  1.1222  1.1222  0.9259  0.9259  0.8418  0.8418  0.7066  0.7066  0.6294  0.6294
  0.3632  0.3632  0.3639  0.3639  0.3124  0.3124  0.0952  0.1105  0.1222  0.1290
  0.2581  0.2545  0.2545  0.2377  0.2377  0.1759  0.1759  0.1977  0.1977  0.2310
  0.2224  0.2088  0.2088  0.2153  0.1966  0.2057

  free energy =  -0.197208844674E+04  energy without entropy=  -0.197226158605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1087
    SETDIJ:  cpu time    0.3362: real time    0.0850
     EDDAV:  cpu time  139.3973: real time   35.1842
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6295: real time    0.4074
    MIXING:  cpu time    0.1268: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  141.9230: real time   35.8216

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.3930944E-04  (-0.7119905E-03)
 number of electron    3071.9999270 magnetization 
 augmentation part      927.6559736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4101
  1.1742  1.1742  0.9366  0.9366  0.8732  0.8732  0.7189  0.7189  0.6246  0.6246
  0.6562  0.3648  0.3648  0.3380  0.3380  0.3230  0.0955  0.1082  0.1226  0.1292
  0.1721  0.1721  0.2548  0.2548  0.2543  0.2366  0.2366  0.1992  0.1992  0.1894
  0.2324  0.2220  0.2200  0.2091  0.2091  0.2099  0.2051

  free energy =  -0.197208840744E+04  energy without entropy=  -0.197226101650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4017: real time    0.1048
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  121.8054: real time   30.7852
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6191: real time    0.4049
    MIXING:  cpu time    0.1317: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  124.3015: real time   31.4138

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.8546456E-05  (-0.1002030E-03)
 number of electron    3071.9999270 magnetization 
 augmentation part      927.6552542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4107
  1.2017  1.2017  0.9485  0.9485  0.8816  0.8816  0.6704  0.6704  0.7223  0.7223
  0.6803  0.3512  0.3512  0.3464  0.3464  0.3280  0.0958  0.1062  0.1200  0.1288
  0.1534  0.2604  0.2604  0.2542  0.2334  0.2334  0.2429  0.2429  0.1795  0.1906
  0.1906  0.2098  0.2098  0.1904  0.2239  0.2176  0.2050  0.2065

  free energy =  -0.197208841598E+04  energy without entropy=  -0.197226144107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4029: real time    0.1056
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time   83.0302: real time   21.0819
       DOS:  cpu time    0.5387: real time   43.0496
    --------------------------------------------
      LOOP:  cpu time   84.2959: real time   64.3255

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4649418E-04  (-0.3227210E-04)
 number of electron    3071.9999270 magnetization 
 augmentation part      927.6552542 magnetization 

  free energy =  -0.197208836949E+04  energy without entropy=  -0.197226104995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5634: real time    0.3928
    FORLOC:  cpu time    0.5518: real time    0.1380
    FORNL :  cpu time    8.4700: real time    2.1184
    FORCOR:  cpu time    1.0519: real time    0.2633
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1350: real time    0.0337
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.08836949 eV

  energy  without entropy=    -1972.26104995  energy(sigma->0) =    -1972.14592964
 
 d Force =-0.3769544E-01[-0.165E+00, 0.897E-01]  d Energy =-0.3673870E-01-0.957E-03
 d Force =-0.1012409E+02[-0.209E+02, 0.668E+00]  d Ewald  =-0.1012882E+02 0.474E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0293: real time    0.2629


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0253: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.088369  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.719169 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.2093: real time   10.8583
    FEWALD:  cpu time    0.1491: real time    0.0378
    ORTHCH:  cpu time   13.9729: real time    3.4938
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  686.2564: real time  217.7963


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2181: real time    0.3061
    SETDIJ:  cpu time    1.4879: real time    0.3732
     EDDAV:  cpu time  133.5963: real time   33.7471
       DOS:  cpu time    0.4803: real time    0.1201
    CHARGE:  cpu time    1.5744: real time    0.3937
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  138.4068: real time   34.9527

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.6362729E-01  (-0.2435102E-01)
 number of electron    3071.9999468 magnetization 
 augmentation part      927.6688153 magnetization 

  free energy =  -0.197202478869E+04  energy without entropy=  -0.197220328030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3978: real time    0.1050
    SETDIJ:  cpu time    0.3249: real time    0.0813
     EDDAV:  cpu time  127.4483: real time   32.1975
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6326: real time    0.4082
    MIXING:  cpu time    0.1492: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.9707: real time   32.8339

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2561106E-01  (-0.2491526E-01)
 number of electron    3071.9999469 magnetization 
 augmentation part      927.6679175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4013
  1.1972  1.1972  0.8794  0.8794  0.8476  0.8476  0.7961  0.7961  0.5198  0.3630
  0.3630  0.4143  0.3557  0.3557  0.3438  0.0976  0.0995  0.1277  0.1277  0.1542
  0.1819  0.1819  0.1880  0.2083  0.2083  0.2081  0.2081  0.2410  0.2410  0.2467
  0.2399  0.2399  0.2281  0.2281  0.2322

  free energy =  -0.197205039975E+04  energy without entropy=  -0.197222917531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1063
    SETDIJ:  cpu time    0.3305: real time    0.0831
     EDDAV:  cpu time  125.4498: real time   31.7075
       DOS:  cpu time    0.0230: real time    0.0063
    CHARGE:  cpu time    1.6225: real time    0.4057
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  127.9534: real time   32.3395

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1743434E-02  (-0.1684058E-02)
 number of electron    3071.9999468 magnetization 
 augmentation part      927.6591908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3994
  1.1885  1.1885  0.9022  0.9022  0.8308  0.8308  0.8039  0.8039  0.5130  0.3734
  0.3734  0.4264  0.3585  0.3585  0.3767  0.0995  0.0964  0.3056  0.1232  0.1412
  0.1412  0.1798  0.1832  0.1832  0.2044  0.2044  0.2407  0.2407  0.2431  0.2399
  0.2333  0.2333  0.2228  0.2228  0.2123  0.1976

  free energy =  -0.197204865631E+04  energy without entropy=  -0.197222653184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3911: real time    0.1034
    SETDIJ:  cpu time    0.3277: real time    0.0823
     EDDAV:  cpu time  139.3249: real time   35.1711
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6386: real time    0.4098
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  141.8289: real time   35.8033

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.5059876E-05  (-0.2513093E-03)
 number of electron    3071.9999468 magnetization 
 augmentation part      927.6593602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4004
  1.1786  1.1786  0.9682  0.9682  0.7845  0.7845  0.8239  0.8239  0.5601  0.5601
  0.3605  0.3605  0.4118  0.3580  0.3580  0.3161  0.0935  0.0979  0.1214  0.1214
  0.1383  0.1780  0.1780  0.2019  0.2019  0.2417  0.2417  0.2374  0.2374  0.2404
  0.2404  0.1884  0.2013  0.2013  0.2234  0.2234  0.2116

  free energy =  -0.197204865125E+04  energy without entropy=  -0.197222716788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3997: real time    0.1066
    SETDIJ:  cpu time    0.3327: real time    0.0839
     EDDAV:  cpu time   92.8394: real time   23.5345
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   93.5890: real time   23.7294

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.2224912E-04  (-0.5374452E-04)
 number of electron    3071.9999468 magnetization 
 augmentation part      927.6593602 magnetization 

  free energy =  -0.197204862900E+04  energy without entropy=  -0.197222711569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6106: real time    0.4027
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6487: real time    2.1630
    FORCOR:  cpu time    1.0932: real time    0.2768
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1323: real time    0.0331
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.04862900 eV

  energy  without entropy=    -1972.22711569  energy(sigma->0) =    -1972.10812456
 
 d Force =-0.4037009E-01[-0.168E+00, 0.876E-01]  d Energy =-0.3974048E-01-0.630E-03
 d Force =-0.8247809E+01[-0.190E+02, 0.253E+01]  d Ewald  =-0.8252642E+01 0.483E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0642: real time    0.2744


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0365: real time    0.0125

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.048629  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.679429 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.5559: real time   10.8908
    FEWALD:  cpu time    0.1494: real time    0.0379
    ORTHCH:  cpu time   14.1551: real time    3.5397
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  698.8495: real time  177.7140


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5652: real time    0.3947
    SETDIJ:  cpu time    1.2014: real time    0.3010
     EDDAV:  cpu time  130.9591: real time   33.0789
       DOS:  cpu time    0.7227: real time    0.1878
    CHARGE:  cpu time    1.5590: real time    0.3921
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  136.0571: real time   34.3671

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6677003E-01  (-0.2632233E-01)
 number of electron    3071.9999609 magnetization 
 augmentation part      927.6663130 magnetization 

  free energy =  -0.197198188123E+04  energy without entropy=  -0.197216892324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4117: real time    0.1077
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  127.1405: real time   32.1257
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6196: real time    0.4050
    MIXING:  cpu time    0.1361: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  129.6502: real time   32.7582

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2394844E-01  (-0.2462271E-01)
 number of electron    3071.9999609 magnetization 
 augmentation part      927.6639381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3977
  1.1962  1.1962  1.0195  1.0195  0.8313  0.8313  0.7639  0.7639  0.5982  0.5982
  0.3652  0.3652  0.3659  0.3659  0.3758  0.0827  0.0954  0.1215  0.1215  0.1377
  0.2910  0.2910  0.1559  0.2801  0.1773  0.1881  0.1881  0.2031  0.2031  0.2045
  0.2148  0.2496  0.2473  0.2364  0.2364  0.2310  0.2310  0.2333  0.2333

  free energy =  -0.197200582967E+04  energy without entropy=  -0.197219330126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3984: real time    0.1035
    SETDIJ:  cpu time    0.3312: real time    0.0835
     EDDAV:  cpu time  137.0279: real time   34.6026
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6507: real time    0.4104
    MIXING:  cpu time    0.1501: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  139.5751: real time   35.2421

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.6202940E-04  (-0.7518364E-03)
 number of electron    3071.9999609 magnetization 
 augmentation part      927.6659477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3847
  1.1462  1.1462  0.8889  0.8889  0.7228  0.7228  0.7101  0.5760  0.5760  0.4171
  0.4171  0.3471  0.3471  0.3278  0.3278  0.0902  0.0985  0.1162  0.3117  0.1312
  0.1429  0.1663  0.2098  0.2098  0.2479  0.2443  0.2443  0.1939  0.1939  0.2058
  0.2058  0.2233  0.2233  0.2216  0.2216

  free energy =  -0.197200589170E+04  energy without entropy=  -0.197219311997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4080: real time    0.1100
    SETDIJ:  cpu time    0.3308: real time    0.0832
     EDDAV:  cpu time  124.2886: real time   31.4106
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  125.0442: real time   31.6079

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.4395080E-04  (-0.8853860E-04)
 number of electron    3071.9999609 magnetization 
 augmentation part      927.6659477 magnetization 

  free energy =  -0.197200593565E+04  energy without entropy=  -0.197219336763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5995: real time    0.4001
    FORLOC:  cpu time    0.5498: real time    0.1375
    FORNL :  cpu time    8.6192: real time    2.1558
    FORCOR:  cpu time    1.0471: real time    0.2614
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1212: real time    0.0303
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.00593565 eV

  energy  without entropy=    -1972.19336763  energy(sigma->0) =    -1972.06841298
 
 d Force =-0.4314771E-01[-0.170E+00, 0.840E-01]  d Energy =-0.4269335E-01-0.454E-03
 d Force =-0.6341035E+01[-0.171E+02, 0.442E+01]  d Ewald  =-0.6345925E+01 0.489E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0415: real time    0.2690


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.005936  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.636735 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.4073: real time   10.8806
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   13.9620: real time    3.4919
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  596.9511: real time  151.9367


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7001: real time    0.1768
    SETDIJ:  cpu time    1.3739: real time    0.3436
     EDDAV:  cpu time  138.7916: real time   35.1465
       DOS:  cpu time    0.3145: real time    0.1181
    CHARGE:  cpu time    1.5640: real time    0.3933
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  142.7935: real time   36.1908

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.6845715E-01  (-0.2694016E-01)
 number of electron    3071.9999710 magnetization 
 augmentation part      927.6777474 magnetization 

  free energy =  -0.197193743455E+04  energy without entropy=  -0.197213637487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4070: real time    0.1092
    SETDIJ:  cpu time    0.3271: real time    0.0822
     EDDAV:  cpu time  126.9613: real time   32.0769
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6152: real time    0.4039
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.4621: real time   32.7105

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2367560E-01  (-0.2397321E-01)
 number of electron    3071.9999710 magnetization 
 augmentation part      927.6787933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3833
  1.1603  1.1603  0.8818  0.8818  0.7111  0.7084  0.7084  0.6534  0.6534  0.4281
  0.4281  0.4640  0.3398  0.3398  0.0901  0.0946  0.3206  0.2869  0.2869  0.1134
  0.1315  0.1431  0.1584  0.1853  0.1853  0.2093  0.2093  0.2441  0.2441  0.2259
  0.2259  0.2311  0.2311  0.2068  0.2068  0.2170  0.2170

  free energy =  -0.197196111015E+04  energy without entropy=  -0.197215958095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5134: real time    0.1331
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  133.5282: real time   33.7210
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6249: real time    0.4076
    MIXING:  cpu time    0.1340: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  136.1388: real time   34.3785

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.1842972E-03  (-0.8557131E-03)
 number of electron    3071.9999710 magnetization 
 augmentation part      927.6796248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3951
  1.1792  1.1792  0.9011  0.9011  0.8609  0.8609  0.7913  0.6672  0.6672  0.5298
  0.4477  0.4477  0.3469  0.3469  0.3000  0.3000  0.0897  0.0947  0.3254  0.1122
  0.1300  0.1432  0.1518  0.1832  0.1832  0.2086  0.2086  0.2461  0.2461  0.2326
  0.2326  0.2113  0.2113  0.2069  0.2069  0.2207  0.2207  0.2190

  free energy =  -0.197196092585E+04  energy without entropy=  -0.197215971332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4106: real time    0.1075
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  121.4311: real time   30.6884
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6175: real time    0.4052
    MIXING:  cpu time    0.1294: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  123.9294: real time   31.3205

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2436509E-04  (-0.1097308E-03)
 number of electron    3071.9999710 magnetization 
 augmentation part      927.6799598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3972
  1.1701  1.1701  1.0200  1.0200  0.8366  0.8366  0.8499  0.6583  0.6583  0.5330
  0.4510  0.4510  0.3474  0.3474  0.3044  0.3044  0.3207  0.0897  0.0943  0.1104
  0.1295  0.2677  0.1434  0.1512  0.2088  0.2088  0.1852  0.1852  0.2447  0.2357
  0.2357  0.2001  0.2080  0.2080  0.2072  0.2315  0.2227  0.2227  0.2202

  free energy =  -0.197196095022E+04  energy without entropy=  -0.197215980015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4232: real time    0.1088
    SETDIJ:  cpu time    0.3479: real time    0.0889
     EDDAV:  cpu time   88.2951: real time   22.3988
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   89.0852: real time   22.6009

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.5134632E-04  (-0.3168844E-04)
 number of electron    3071.9999710 magnetization 
 augmentation part      927.6799598 magnetization 

  free energy =  -0.197196089887E+04  energy without entropy=  -0.197215968887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6083: real time    0.4028
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6408: real time    2.1609
    FORCOR:  cpu time    1.0460: real time    0.2623
    FORHAR:  cpu time    0.6109: real time    0.1522
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.96089887 eV

  energy  without entropy=    -1972.15968887  energy(sigma->0) =    -1972.02716220
 
 d Force =-0.4550283E-01[-0.173E+00, 0.818E-01]  d Energy =-0.4503678E-01-0.466E-03
 d Force =-0.4417213E+01[-0.152E+02, 0.634E+01]  d Ewald  =-0.4422015E+01 0.480E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0600: real time    0.2739


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0260: real time    0.0089

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.960899  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.591699 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.5481: real time   10.9063
    FEWALD:  cpu time    0.1526: real time    0.0387
    ORTHCH:  cpu time   13.9069: real time    3.4781
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  688.6419: real time  175.3002


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2073: real time    0.3037
    SETDIJ:  cpu time    1.0344: real time    0.2588
     EDDAV:  cpu time  135.7812: real time   34.2995
       DOS:  cpu time    0.0379: real time    0.0096
    CHARGE:  cpu time    1.6882: real time    0.4228
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  139.7971: real time   35.3066

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7289003E-01  (-0.2684601E-01)
 number of electron    3071.9999752 magnetization 
 augmentation part      927.7010315 magnetization 

  free energy =  -0.197188806019E+04  energy without entropy=  -0.197210001888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1092
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  127.0032: real time   32.0869
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6366: real time    0.4092
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  129.5239: real time   32.7225

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2546483E-01  (-0.2551923E-01)
 number of electron    3071.9999752 magnetization 
 augmentation part      927.6930242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4011
  1.4819  1.1013  1.1013  0.8979  0.8979  0.8536  0.7011  0.5982  0.5982  0.5024
  0.3711  0.3711  0.0889  0.0926  0.3166  0.3166  0.1163  0.1275  0.2968  0.1535
  0.1535  0.2725  0.1778  0.2148  0.2148  0.2433  0.2433  0.2261  0.2261  0.1960
  0.1960  0.1957  0.2301  0.2204  0.2204  0.2229

  free energy =  -0.197191352502E+04  energy without entropy=  -0.197212602498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3915: real time    0.1045
    SETDIJ:  cpu time    0.3373: real time    0.0853
     EDDAV:  cpu time  133.0582: real time   33.6004
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6140: real time    0.4035
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  135.5489: real time   34.2310

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.3749208E-03  (-0.1162040E-02)
 number of electron    3071.9999752 magnetization 
 augmentation part      927.6922809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4051
  1.6482  1.1157  1.1157  0.8986  0.8986  0.7497  0.7497  0.6030  0.6030  0.5282
  0.3764  0.3764  0.4443  0.0895  0.0909  0.3183  0.3183  0.1145  0.1278  0.1526
  0.1526  0.2719  0.2467  0.2467  0.1717  0.2150  0.2150  0.1911  0.1968  0.1968
  0.2419  0.2074  0.2273  0.2273  0.2212  0.2212  0.2184

  free energy =  -0.197191315010E+04  energy without entropy=  -0.197212488499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4222: real time    0.1126
    SETDIJ:  cpu time    0.3297: real time    0.0828
     EDDAV:  cpu time  128.5277: real time   32.4622
       DOS:  cpu time    0.0155: real time    0.0039
    CHARGE:  cpu time    1.6396: real time    0.4099
    MIXING:  cpu time    0.1319: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  131.0642: real time   33.1037

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1160189E-04  (-0.1499563E-03)
 number of electron    3071.9999752 magnetization 
 augmentation part      927.6922019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4033
  1.6695  1.1188  1.1188  0.8962  0.8962  0.7433  0.7433  0.6037  0.6037  0.5911
  0.4642  0.3916  0.3916  0.3179  0.3179  0.0890  0.0915  0.1142  0.1278  0.2712
  0.2519  0.2519  0.1539  0.1539  0.2138  0.2138  0.1763  0.2428  0.1963  0.1963
  0.1963  0.1963  0.2291  0.2291  0.2107  0.2107  0.2201  0.2201

  free energy =  -0.197191316170E+04  energy without entropy=  -0.197212536700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4367: real time    0.1193
    SETDIJ:  cpu time    0.3319: real time    0.0836
     EDDAV:  cpu time   80.1094: real time   20.3551
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   80.8962: real time   20.5627

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4143303E-04  (-0.2495481E-04)
 number of electron    3071.9999752 magnetization 
 augmentation part      927.6922019 magnetization 

  free energy =  -0.197191312027E+04  energy without entropy=  -0.197212501285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6051: real time    0.4013
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.6245: real time    2.1570
    FORCOR:  cpu time    1.0465: real time    0.2613
    FORHAR:  cpu time    0.6064: real time    0.1517
    MIXING:  cpu time    0.1346: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.91312027 eV

  energy  without entropy=    -1972.12501285  energy(sigma->0) =    -1971.98375113
 
 d Force =-0.4822284E-01[-0.176E+00, 0.792E-01]  d Energy =-0.4777860E-01-0.444E-03
 d Force =-0.2488416E+01[-0.132E+02, 0.826E+01]  d Ewald  =-0.2493104E+01 0.469E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0780: real time    0.2789


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0254: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.913120  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.543920 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.3984: real time   10.9030
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   13.8274: real time    3.4577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  684.1393: real time  174.0789


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4826: real time    0.1549
    SETDIJ:  cpu time    1.1562: real time    0.2914
     EDDAV:  cpu time  120.2241: real time   30.4418
       DOS:  cpu time    0.7282: real time    0.1934
    CHARGE:  cpu time    1.5576: real time    0.3922
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  124.1990: real time   31.4863

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.7236266E-01  (-0.2115232E-01)
 number of electron    3071.9999897 magnetization 
 augmentation part      927.7051926 magnetization 

  free energy =  -0.197184079904E+04  energy without entropy=  -0.197206653630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5296: real time    0.1411
    SETDIJ:  cpu time    0.3281: real time    0.0821
     EDDAV:  cpu time  125.3396: real time   31.6683
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6185: real time    0.4047
    MIXING:  cpu time    0.1523: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time  127.9856: real time   32.3388

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2152918E-01  (-0.2187596E-01)
 number of electron    3071.9999897 magnetization 
 augmentation part      927.7039978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4051
  1.6505  1.0759  1.0759  0.7991  0.7991  0.7177  0.7177  0.7346  0.5183  0.3892
  0.3892  0.4111  0.4111  0.0897  0.1020  0.1266  0.2600  0.2600  0.1391  0.2900
  0.2756  0.1535  0.1626  0.2551  0.2551  0.2141  0.2141  0.1952  0.1952  0.2034
  0.2034  0.2080  0.2313  0.2313  0.2220

  free energy =  -0.197186232821E+04  energy without entropy=  -0.197208798131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4008: real time    0.1045
    SETDIJ:  cpu time    0.3280: real time    0.0825
     EDDAV:  cpu time  121.3649: real time   30.6753
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6234: real time    0.4060
    MIXING:  cpu time    0.1244: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  123.8579: real time   31.3036

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.9812589E-04  (-0.5648876E-03)
 number of electron    3071.9999897 magnetization 
 augmentation part      927.7042562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4085
  1.6592  1.0872  1.0872  0.8396  0.8396  0.8040  0.7031  0.7031  0.6200  0.3866
  0.3866  0.4371  0.4371  0.0893  0.1029  0.3098  0.2549  0.2549  0.1267  0.1393
  0.1504  0.1634  0.2618  0.2618  0.2589  0.2157  0.2157  0.2030  0.2030  0.1953
  0.1953  0.2048  0.2333  0.2310  0.2222  0.2219

  free energy =  -0.197186242634E+04  energy without entropy=  -0.197208808334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4714: real time    0.1239
    SETDIJ:  cpu time    0.3315: real time    0.0835
     EDDAV:  cpu time  116.4186: real time   29.4337
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  117.2389: real time   29.6455

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.3198336E-04  (-0.8730007E-04)
 number of electron    3071.9999897 magnetization 
 augmentation part      927.7042562 magnetization 

  free energy =  -0.197186239436E+04  energy without entropy=  -0.197208795330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5967: real time    0.3993
    FORLOC:  cpu time    0.5482: real time    0.1370
    FORNL :  cpu time    8.6340: real time    2.1599
    FORCOR:  cpu time    1.0540: real time    0.2640
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1265: real time    0.0316
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.86239436 eV

  energy  without entropy=    -1972.08795330  energy(sigma->0) =    -1971.93758067
 
 d Force =-0.5139612E-01[-0.179E+00, 0.763E-01]  d Energy =-0.5072591E-01-0.670E-03
 d Force =-0.5746812E+00[-0.113E+02, 0.102E+02]  d Ewald  =-0.5791665E+00 0.449E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0696: real time    0.2763


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0370: real time    0.0127

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.862394  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.493194 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.2504: real time   10.8728
    FEWALD:  cpu time    0.1499: real time    0.0380
    ORTHCH:  cpu time   14.1389: real time    3.5375
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  560.7502: real time  142.9791


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8433: real time    0.2138
    SETDIJ:  cpu time    1.2265: real time    0.3071
     EDDAV:  cpu time  121.4170: real time   30.7135
       DOS:  cpu time    0.4666: real time    0.1167
    CHARGE:  cpu time    1.5962: real time    0.3991
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  125.5994: real time   31.7628

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.7374279E-01  (-0.2031124E-01)
 number of electron    3072.0000055 magnetization 
 augmentation part      927.7181099 magnetization 

  free energy =  -0.197178868355E+04  energy without entropy=  -0.197202797981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4063: real time    0.1061
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  125.1932: real time   31.6295
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6197: real time    0.4050
    MIXING:  cpu time    0.1329: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  127.6968: real time   32.2602

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2058370E-01  (-0.2070449E-01)
 number of electron    3072.0000054 magnetization 
 augmentation part      927.7181197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4067
  1.6292  1.0967  1.0967  0.8754  0.8754  0.9343  0.6984  0.6984  0.6702  0.3862
  0.3862  0.4432  0.4432  0.2710  0.2710  0.0907  0.0994  0.1274  0.1399  0.2877
  0.2877  0.1610  0.1610  0.2722  0.2421  0.2421  0.2181  0.2181  0.1851  0.2072
  0.2072  0.2356  0.2356  0.2318  0.2217  0.1967  0.2007  0.2107

  free energy =  -0.197180926725E+04  energy without entropy=  -0.197204765075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1073
    SETDIJ:  cpu time    0.3386: real time    0.0853
     EDDAV:  cpu time  122.9011: real time   31.0621
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6342: real time    0.4086
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  125.4339: real time   31.7022

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2811457E-03  (-0.7859998E-03)
 number of electron    3072.0000055 magnetization 
 augmentation part      927.7178210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  1.6466  1.1042  1.1042  0.9868  0.9032  0.9032  0.7068  0.7068  0.6793  0.3977
  0.3977  0.4449  0.4449  0.3605  0.3605  0.0907  0.0964  0.2682  0.2682  0.1274
  0.2817  0.2817  0.2712  0.1425  0.1445  0.1591  0.1736  0.2485  0.2119  0.2119
  0.1945  0.1987  0.1987  0.2348  0.2202  0.2202  0.2216  0.2119  0.2053

  free energy =  -0.197180898611E+04  energy without entropy=  -0.197204841457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3884: real time    0.1042
    SETDIJ:  cpu time    0.3440: real time    0.0842
     EDDAV:  cpu time  120.3626: real time   30.4216
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6155: real time    0.4040
    MIXING:  cpu time    0.1485: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  122.8755: real time   31.0554

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4707125E-04  (-0.1148311E-03)
 number of electron    3072.0000055 magnetization 
 augmentation part      927.7176374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4048
  1.6539  1.1069  0.9275  0.9275  0.9142  0.9142  0.7066  0.5214  0.5214  0.3903
  0.3903  0.4170  0.2943  0.2943  0.0906  0.1100  0.3016  0.1310  0.2487  0.2487
  0.1550  0.1550  0.1648  0.2448  0.2448  0.1850  0.1910  0.1943  0.2310  0.2248
  0.2248  0.2104  0.2104  0.2068  0.2155

  free energy =  -0.197180903318E+04  energy without entropy=  -0.197204801307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1055
    SETDIJ:  cpu time    0.3318: real time    0.0835
     EDDAV:  cpu time   80.4377: real time   20.4311
       DOS:  cpu time    0.0175: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   81.1877: real time   20.6248

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2628303E-04  (-0.2871684E-04)
 number of electron    3072.0000055 magnetization 
 augmentation part      927.7176374 magnetization 

  free energy =  -0.197180900689E+04  energy without entropy=  -0.197204812984E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6264: real time    0.4066
    FORLOC:  cpu time    0.5520: real time    0.1380
    FORNL :  cpu time    8.6449: real time    2.1624
    FORCOR:  cpu time    1.0555: real time    0.2645
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1224: real time    0.0306
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.80900689 eV

  energy  without entropy=    -1972.04812984  energy(sigma->0) =    -1971.88871454
 
 d Force =-0.5397239E-01[-0.181E+00, 0.730E-01]  d Energy =-0.5338746E-01-0.585E-03
 d Force = 0.1305174E+01[-0.945E+01, 0.121E+02]  d Ewald  = 0.1300931E+01 0.424E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0475: real time    0.2695


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0230: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.809007  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.439807 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.2544: real time   10.8784
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   13.9146: real time    3.4796
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  649.7223: real time  165.4729


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7188: real time    0.1815
    SETDIJ:  cpu time    0.8947: real time    0.2244
     EDDAV:  cpu time  124.5368: real time   31.5754
       DOS:  cpu time    0.5635: real time    0.1410
    CHARGE:  cpu time    1.5713: real time    0.3930
    MIXING:  cpu time    0.0461: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  128.3338: real time   32.5276

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.7837359E-01  (-0.2234274E-01)
 number of electron    3072.0000088 magnetization 
 augmentation part      927.7357109 magnetization 

  free energy =  -0.197173065959E+04  energy without entropy=  -0.197198207093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3913: real time    0.1055
    SETDIJ:  cpu time    0.3330: real time    0.0816
     EDDAV:  cpu time  126.8768: real time   32.0553
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6334: real time    0.4084
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.3809: real time   32.6876

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2277318E-01  (-0.2291722E-01)
 number of electron    3072.0000088 magnetization 
 augmentation part      927.7313516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4065
  1.6535  1.2104  0.9658  0.9658  0.9078  0.9078  0.7442  0.6046  0.6046  0.4430
  0.4430  0.2896  0.2896  0.3505  0.3337  0.0896  0.1062  0.1165  0.2441  0.2441
  0.2624  0.2624  0.1436  0.1559  0.1559  0.1637  0.2400  0.2400  0.2248  0.2248
  0.2216  0.2145  0.2145  0.1941  0.2013  0.2013  0.2066

  free energy =  -0.197175343277E+04  energy without entropy=  -0.197200483985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1061
    SETDIJ:  cpu time    0.3371: real time    0.0853
     EDDAV:  cpu time  125.3639: real time   31.6726
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6127: real time    0.4048
    MIXING:  cpu time    0.1283: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  127.8542: real time   32.3057

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1604786E-03  (-0.7342341E-03)
 number of electron    3072.0000088 magnetization 
 augmentation part      927.7334435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4083
  1.6431  1.2160  0.9636  0.9636  0.9412  0.9412  0.6156  0.6156  0.6170  0.6170
  0.4614  0.4009  0.2900  0.2900  0.3371  0.3371  0.0890  0.1041  0.1150  0.1381
  0.1552  0.1552  0.2645  0.2273  0.2273  0.1647  0.2389  0.2389  0.2389  0.2389
  0.2191  0.2191  0.2181  0.1938  0.2105  0.2048  0.2048  0.1998

  free energy =  -0.197175327229E+04  energy without entropy=  -0.197200480851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4149: real time    0.1066
    SETDIJ:  cpu time    0.3304: real time    0.0832
     EDDAV:  cpu time  119.9156: real time   30.3119
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6359: real time    0.4090
    MIXING:  cpu time    0.1384: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  122.4539: real time   30.9496

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.2575119E-04  (-0.1015053E-03)
 number of electron    3072.0000088 magnetization 
 augmentation part      927.7330736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4090
  1.6517  1.2247  0.9750  0.9750  0.9434  0.9434  0.6552  0.6552  0.6595  0.6595
  0.4290  0.4290  0.2941  0.2941  0.3400  0.3400  0.0895  0.1016  0.1149  0.1318
  0.2288  0.2288  0.1462  0.1552  0.1664  0.2650  0.2527  0.2527  0.2501  0.1937
  0.1937  0.2283  0.2283  0.2159  0.2159  0.1944  0.2134  0.2127  0.2036

  free energy =  -0.197175329804E+04  energy without entropy=  -0.197200469469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3962: real time    0.1057
    SETDIJ:  cpu time    0.3283: real time    0.0824
     EDDAV:  cpu time   77.6988: real time   19.7459
       DOS:  cpu time    0.0194: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   78.4428: real time   19.9390

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3031292E-04  (-0.1961514E-04)
 number of electron    3072.0000088 magnetization 
 augmentation part      927.7330736 magnetization 

  free energy =  -0.197175326773E+04  energy without entropy=  -0.197200466974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6041: real time    0.4013
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6231: real time    2.1568
    FORCOR:  cpu time    1.0547: real time    0.2640
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1471: real time    0.0368
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.75326773 eV

  energy  without entropy=    -1972.00466974  energy(sigma->0) =    -1971.83706840
 
 d Force =-0.5624022E-01[-0.184E+00, 0.714E-01]  d Energy =-0.5573917E-01-0.501E-03
 d Force = 0.3134157E+01[-0.764E+01, 0.139E+02]  d Ewald  = 0.3130141E+01 0.402E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0416: real time    0.2673


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.753268  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.384067 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.4041: real time   10.8850
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.7313: real time    3.4351
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  652.8930: real time  166.3240


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7182: real time    0.1792
    SETDIJ:  cpu time    1.2518: real time    0.3131
     EDDAV:  cpu time  122.2597: real time   30.9407
       DOS:  cpu time    0.7201: real time    0.1856
    CHARGE:  cpu time    1.5683: real time    0.3944
    MIXING:  cpu time    0.0446: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  126.5651: real time   32.0248

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.7750765E-01  (-0.1911893E-01)
 number of electron    3072.0000095 magnetization 
 augmentation part      927.7499153 magnetization 

  free energy =  -0.197167579039E+04  energy without entropy=  -0.197193769632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3961: real time    0.1054
    SETDIJ:  cpu time    0.3319: real time    0.0837
     EDDAV:  cpu time  125.5111: real time   31.7140
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6155: real time    0.4040
    MIXING:  cpu time    0.1244: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  127.9961: real time   32.3424

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2001372E-01  (-0.1978852E-01)
 number of electron    3072.0000095 magnetization 
 augmentation part      927.7446555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4213
  1.6763  1.2181  0.9823  0.9823  0.8228  0.8228  0.7522  0.7522  0.7171  0.5036
  0.5036  0.4018  0.2672  0.2672  0.1037  0.2965  0.1198  0.1382  0.1382  0.2529
  0.2529  0.1596  0.1696  0.2511  0.2511  0.2325  0.2325  0.1885  0.1956  0.1975
  0.2046  0.2317  0.2269  0.2230  0.2147  0.2147

  free energy =  -0.197169580411E+04  energy without entropy=  -0.197195809786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3983: real time    0.1068
    SETDIJ:  cpu time    0.3438: real time    0.0877
     EDDAV:  cpu time  128.4704: real time   32.4510
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6320: real time    0.4081
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  130.9907: real time   33.0903

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.4366109E-03  (-0.1102429E-02)
 number of electron    3072.0000095 magnetization 
 augmentation part      927.7493403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4165
  1.6761  1.2212  0.9871  0.9871  0.8108  0.8108  0.7552  0.7552  0.7367  0.5142
  0.5142  0.4054  0.2678  0.2678  0.3277  0.0929  0.1026  0.2912  0.1278  0.1437
  0.1437  0.2528  0.2528  0.1597  0.1743  0.1869  0.2510  0.2451  0.2320  0.2320
  0.1941  0.1971  0.2095  0.2159  0.2159  0.2298  0.2231

  free energy =  -0.197169536749E+04  energy without entropy=  -0.197195772432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1039
    SETDIJ:  cpu time    0.3345: real time    0.0845
     EDDAV:  cpu time  129.6767: real time   32.7593
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6187: real time    0.4048
    MIXING:  cpu time    0.1345: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  132.1809: real time   33.3903

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.2072970E-03  (-0.2669966E-03)
 number of electron    3072.0000095 magnetization 
 augmentation part      927.7462187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4205
  1.6783  1.2210  1.0158  1.0158  0.7928  0.7928  0.7937  0.7937  0.8109  0.5857
  0.5857  0.4385  0.2675  0.2675  0.3663  0.0744  0.1091  0.2916  0.1239  0.1423
  0.1423  0.2525  0.2525  0.1613  0.1656  0.2552  0.1914  0.1914  0.2452  0.2328
  0.2328  0.2298  0.2186  0.2186  0.2198  0.2105  0.1949  0.1972

  free energy =  -0.197169516020E+04  energy without entropy=  -0.197195692708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4108: real time    0.1073
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time   86.6482: real time   21.9867
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   87.4016: real time   22.1798

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4155020E-04  (-0.4102959E-04)
 number of electron    3072.0000095 magnetization 
 augmentation part      927.7462187 magnetization 

  free energy =  -0.197169511865E+04  energy without entropy=  -0.197195712046E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6228: real time    0.4057
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6397: real time    2.1601
    FORCOR:  cpu time    1.0453: real time    0.2616
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1343: real time    0.0336
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.69511865 eV

  energy  without entropy=    -1971.95712046  energy(sigma->0) =    -1971.78245258
 
 d Force =-0.5887827E-01[-0.186E+00, 0.687E-01]  d Energy =-0.5814908E-01-0.729E-03
 d Force = 0.4879781E+01[-0.591E+01, 0.157E+02]  d Ewald  = 0.4876095E+01 0.369E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0869: real time    0.2819


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0201: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.695119  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.325918 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.4252: real time   10.9302
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   13.6573: real time    3.4161
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  671.5753: real time  170.9878


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3773: real time    0.0961
    SETDIJ:  cpu time    1.2617: real time    0.3163
     EDDAV:  cpu time  124.3073: real time   31.4497
       DOS:  cpu time    0.0184: real time    0.0047
    CHARGE:  cpu time    1.8832: real time    0.4710
    MIXING:  cpu time    0.0481: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  127.8981: real time   32.3504

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.8177719E-01  (-0.1958502E-01)
 number of electron    3072.0000030 magnetization 
 augmentation part      927.7563592 magnetization 

  free energy =  -0.197161338301E+04  energy without entropy=  -0.197188418620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4114: real time    0.1075
    SETDIJ:  cpu time    0.3662: real time    0.0951
     EDDAV:  cpu time  127.1651: real time   32.1327
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6384: real time    0.4097
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.7493: real time   32.7871

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2033776E-01  (-0.2059169E-01)
 number of electron    3072.0000030 magnetization 
 augmentation part      927.7538775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4057
  1.6491  1.0126  1.0126  0.8349  0.8349  0.8175  0.6894  0.6556  0.6556  0.5638
  0.3843  0.3204  0.3204  0.0749  0.2293  0.2293  0.1191  0.1315  0.2305  0.2305
  0.2736  0.2736  0.1494  0.1494  0.2442  0.2442  0.2378  0.2275  0.2275  0.1814
  0.1930  0.1930  0.2081  0.2081  0.1940

  free energy =  -0.197163372077E+04  energy without entropy=  -0.197190431198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4029: real time    0.1055
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  127.2950: real time   32.1605
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6140: real time    0.4047
    MIXING:  cpu time    0.1138: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  129.7915: real time   32.7913

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.6815302E-05  (-0.6382512E-03)
 number of electron    3072.0000030 magnetization 
 augmentation part      927.7543772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4079
  1.6480  0.9875  0.9875  0.8754  0.8754  0.7361  0.7361  0.6872  0.6872  0.5979
  0.4611  0.4611  0.0748  0.3020  0.2423  0.2423  0.1177  0.2780  0.2780  0.1299
  0.2051  0.2051  0.1487  0.1487  0.2397  0.2397  0.2352  0.2352  0.2263  0.2263
  0.1843  0.1843  0.2036  0.2036  0.2018  0.1925

  free energy =  -0.197163372758E+04  energy without entropy=  -0.197190431739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5252: real time    0.1457
    SETDIJ:  cpu time    0.3296: real time    0.0828
     EDDAV:  cpu time  117.4463: real time   29.6954
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6333: real time    0.4084
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  120.0582: real time   30.3647

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1558691E-04  (-0.1056879E-03)
 number of electron    3072.0000030 magnetization 
 augmentation part      927.7538583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4103
  1.6374  0.9555  0.9555  0.9814  0.9814  0.7872  0.7872  0.7016  0.7016  0.5278
  0.5128  0.5128  0.0726  0.3074  0.2501  0.2501  0.1065  0.2070  0.2070  0.1273
  0.1418  0.1418  0.2677  0.2677  0.2456  0.2456  0.1781  0.1781  0.1877  0.1922
  0.2019  0.2152  0.2152  0.2418  0.2321  0.2321  0.2241

  free energy =  -0.197163374317E+04  energy without entropy=  -0.197190457025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3943: real time    0.1049
    SETDIJ:  cpu time    0.3525: real time    0.0906
     EDDAV:  cpu time   77.7483: real time   19.7626
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   78.5116: real time   19.9622

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4025036E-04  (-0.2820558E-04)
 number of electron    3072.0000030 magnetization 
 augmentation part      927.7538583 magnetization 

  free energy =  -0.197163370292E+04  energy without entropy=  -0.197190432849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6030: real time    0.4009
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6184: real time    2.1559
    FORCOR:  cpu time    1.0510: real time    0.2624
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1300: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.63370292 eV

  energy  without entropy=    -1971.90432849  energy(sigma->0) =    -1971.72391144
 
 d Force =-0.6143335E-01[-0.189E+00, 0.664E-01]  d Energy =-0.6141573E-01-0.176E-04
 d Force = 0.6520073E+01[-0.430E+01, 0.173E+02]  d Ewald  = 0.6516646E+01 0.343E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0760: real time    0.2788


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0086: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.633703  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.264503 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.6231: real time   10.8993
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.9545: real time    3.4886
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  653.2642: real time  166.3328


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4073: real time    0.3565
    SETDIJ:  cpu time    1.2793: real time    0.3172
     EDDAV:  cpu time  123.4530: real time   31.2719
       DOS:  cpu time    0.5663: real time    0.1416
    CHARGE:  cpu time    1.5884: real time    0.3972
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  128.3453: real time   32.4972

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.8333997E-01  (-0.2024169E-01)
 number of electron    3071.9999752 magnetization 
 augmentation part      927.7628681 magnetization 

  free energy =  -0.197155040320E+04  energy without entropy=  -0.197182797471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4102: real time    0.1075
    SETDIJ:  cpu time    0.3370: real time    0.0853
     EDDAV:  cpu time  127.0549: real time   32.1008
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6125: real time    0.4052
    MIXING:  cpu time    0.1415: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.5701: real time   32.7363

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1948395E-01  (-0.1973539E-01)
 number of electron    3071.9999753 magnetization 
 augmentation part      927.7681857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4146
  1.6289  1.0608  1.0608  1.0947  0.9542  0.8205  0.8205  0.6972  0.6972  0.6281
  0.4958  0.4958  0.3482  0.0735  0.2863  0.2863  0.0988  0.2612  0.2612  0.2093
  0.2093  0.1239  0.1413  0.1413  0.2610  0.2610  0.2471  0.2471  0.1666  0.2335
  0.2335  0.2246  0.2246  0.2107  0.1953  0.1953  0.1905  0.1905  0.1933

  free energy =  -0.197156988716E+04  energy without entropy=  -0.197184660456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3996: real time    0.1043
    SETDIJ:  cpu time    0.3320: real time    0.0837
     EDDAV:  cpu time  126.9670: real time   32.0742
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6312: real time    0.4079
    MIXING:  cpu time    0.1509: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  129.5001: real time   32.7124

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.5264289E-04  (-0.5949972E-03)
 number of electron    3071.9999752 magnetization 
 augmentation part      927.7691826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4087
  1.6652  1.0547  1.0547  1.0596  0.8715  0.7442  0.7442  0.6031  0.6031  0.5248
  0.4406  0.0743  0.2907  0.2907  0.1929  0.1929  0.1111  0.1236  0.2684  0.2684
  0.1479  0.1479  0.2590  0.2590  0.1748  0.2402  0.2338  0.2338  0.1836  0.2138
  0.2138  0.2167  0.1915  0.2042  0.2042

  free energy =  -0.197156983451E+04  energy without entropy=  -0.197184727736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4073: real time    0.1065
    SETDIJ:  cpu time    0.3367: real time    0.0853
     EDDAV:  cpu time  109.6690: real time   27.7458
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  110.4291: real time   27.9415

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.2786244E-04  (-0.6825086E-04)
 number of electron    3071.9999752 magnetization 
 augmentation part      927.7691826 magnetization 

  free energy =  -0.197156986238E+04  energy without entropy=  -0.197184716117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6026: real time    0.4007
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6477: real time    2.1623
    FORCOR:  cpu time    1.0470: real time    0.2621
    FORHAR:  cpu time    0.6072: real time    0.1519
    MIXING:  cpu time    0.1204: real time    0.0301
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.56986238 eV

  energy  without entropy=    -1971.84716117  energy(sigma->0) =    -1971.66229531
 
 d Force =-0.6404751E-01[-0.192E+00, 0.639E-01]  d Energy =-0.6384054E-01-0.207E-03
 d Force = 0.8041151E+01[-0.281E+01, 0.189E+02]  d Ewald  = 0.8037914E+01 0.324E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0550: real time    0.2710


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0359: real time    0.0123

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.569862  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.200662 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.6108: real time   10.9359
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.0402: real time    3.5128
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  565.5369: real time  144.1141


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time    1.7579: real time    0.4413
    SETDIJ:  cpu time    0.8950: real time    0.2239
     EDDAV:  cpu time  122.1989: real time   30.9143
       DOS:  cpu time    0.7321: real time    0.1973
    CHARGE:  cpu time    1.5587: real time    0.3923
    MIXING:  cpu time    0.0461: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  127.1918: real time   32.1815

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.8484576E-01  (-0.2073203E-01)
 number of electron    3071.9999218 magnetization 
 augmentation part      927.7900739 magnetization 

  free energy =  -0.197148498875E+04  energy without entropy=  -0.197176676911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4172: real time    0.1096
    SETDIJ:  cpu time    0.3307: real time    0.0832
     EDDAV:  cpu time  125.6199: real time   31.7369
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6120: real time    0.4047
    MIXING:  cpu time    0.1271: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  128.1214: real time   32.3699

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1936597E-01  (-0.1957384E-01)
 number of electron    3071.9999218 magnetization 
 augmentation part      927.7841634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4065
  1.6641  1.0650  1.0650  1.0199  0.9203  0.7440  0.7440  0.6467  0.6467  0.5978
  0.3254  0.3254  0.0741  0.3483  0.3483  0.2144  0.2144  0.1118  0.1204  0.1422
  0.1422  0.2538  0.2538  0.1673  0.2580  0.2580  0.1809  0.2331  0.2331  0.2438
  0.1905  0.2031  0.2031  0.2154  0.2154  0.2169  0.2333

  free energy =  -0.197150435473E+04  energy without entropy=  -0.197178723576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4038: real time    0.1049
    SETDIJ:  cpu time    0.3266: real time    0.0819
     EDDAV:  cpu time  127.4240: real time   32.1860
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6316: real time    0.4080
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  129.9380: real time   32.8184

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.1677460E-03  (-0.6987323E-03)
 number of electron    3071.9999218 magnetization 
 augmentation part      927.7826861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4157
  1.7011  1.0791  1.0791  1.0011  1.0011  0.7807  0.7807  0.7145  0.7145  0.6998
  0.4018  0.4018  0.0744  0.2050  0.2050  0.3107  0.3107  0.1095  0.1199  0.1421
  0.1421  0.2838  0.2602  0.2602  0.2577  0.2577  0.1756  0.1764  0.2427  0.1902
  0.2154  0.2154  0.2260  0.2260  0.2027  0.2027  0.2145  0.2145

  free energy =  -0.197150418698E+04  energy without entropy=  -0.197178601670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4039: real time    0.1053
    SETDIJ:  cpu time    0.3307: real time    0.0833
     EDDAV:  cpu time  120.4617: real time   30.4510
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6158: real time    0.4040
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  122.9660: real time   31.0822

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4154723E-04  (-0.1080676E-03)
 number of electron    3071.9999218 magnetization 
 augmentation part      927.7828810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4168
  1.7332  1.0859  1.0859  0.9965  0.9965  0.7667  0.7667  0.7968  0.7968  0.7144
  0.4228  0.4228  0.0739  0.3409  0.0965  0.2222  0.2222  0.1173  0.2875  0.2875
  0.1422  0.1422  0.2663  0.2663  0.1541  0.2576  0.2576  0.1751  0.2151  0.2151
  0.2408  0.2365  0.1912  0.2155  0.2155  0.2170  0.1998  0.2064  0.2064

  free energy =  -0.197150422853E+04  energy without entropy=  -0.197178660494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3947: real time    0.1043
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   84.2528: real time   21.3874
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   84.9917: real time   21.5780

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5327014E-04  (-0.3143148E-04)
 number of electron    3071.9999218 magnetization 
 augmentation part      927.7828810 magnetization 

  free energy =  -0.197150417526E+04  energy without entropy=  -0.197178618496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6165: real time    0.4042
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6230: real time    2.1563
    FORCOR:  cpu time    1.0533: real time    0.2642
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1463: real time    0.0366
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.50417526 eV

  energy  without entropy=    -1971.78618496  energy(sigma->0) =    -1971.59817849
 
 d Force =-0.6598654E-01[-0.193E+00, 0.615E-01]  d Energy =-0.6568712E-01-0.299E-03
 d Force = 0.9416724E+01[-0.147E+01, 0.203E+02]  d Ewald  = 0.9413683E+01 0.304E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0531: real time    0.2709


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0203: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.504175  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.134975 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.2436: real time   10.8947
    FEWALD:  cpu time    0.1514: real time    0.0385
    ORTHCH:  cpu time   14.0734: real time    3.5191
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  660.2712: real time  168.1488


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0429: real time    0.2625
    SETDIJ:  cpu time    1.1702: real time    0.2932
     EDDAV:  cpu time  124.3285: real time   31.4681
       DOS:  cpu time    0.4358: real time    0.1686
    CHARGE:  cpu time    1.5472: real time    0.3892
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  128.5722: real time   32.5936

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.8726146E-01  (-0.2073611E-01)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7982944 magnetization 

  free energy =  -0.197141696707E+04  energy without entropy=  -0.197170230824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4185: real time    0.1100
    SETDIJ:  cpu time    0.3352: real time    0.0847
     EDDAV:  cpu time  125.4601: real time   31.6955
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6347: real time    0.4087
    MIXING:  cpu time    0.1250: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  127.9913: real time   32.3348

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2346471E-01  (-0.2141784E-01)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7979590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4305
  1.8058  1.0624  1.0624  1.0247  1.0247  0.9467  0.9467  0.6848  0.6232  0.4605
  0.4605  0.0744  0.3448  0.3448  0.2473  0.2473  0.3263  0.1044  0.1389  0.1571
  0.1571  0.1601  0.2490  0.2490  0.1708  0.2484  0.2408  0.2408  0.2309  0.2309
  0.1910  0.2098  0.2098  0.2164  0.2023  0.2020

  free energy =  -0.197144043178E+04  energy without entropy=  -0.197172575561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3806: real time    0.1005
    SETDIJ:  cpu time    0.3669: real time    0.0954
     EDDAV:  cpu time  126.7294: real time   32.0167
       DOS:  cpu time    0.0169: real time    0.0042
    CHARGE:  cpu time    1.6217: real time    0.4055
    MIXING:  cpu time    0.1288: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.2437: real time   32.6544

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3025414E-02  (-0.2355784E-02)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7903439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4277
  1.8260  1.0568  1.0568  1.0266  1.0266  0.9549  0.9549  0.6902  0.6274  0.4525
  0.4525  0.4470  0.3423  0.3423  0.0736  0.2485  0.2485  0.1047  0.1153  0.1415
  0.1600  0.1600  0.2483  0.2483  0.1731  0.2551  0.2417  0.2417  0.2396  0.2298
  0.2298  0.2181  0.1874  0.2012  0.2012  0.2032  0.1965

  free energy =  -0.197143740636E+04  energy without entropy=  -0.197172143028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4154: real time    0.1082
    SETDIJ:  cpu time    0.3368: real time    0.0852
     EDDAV:  cpu time  133.0102: real time   33.5905
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6313: real time    0.4081
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  135.5443: real time   34.2298

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.1378575E-03  (-0.3919106E-03)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7916397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4274
  1.8238  1.0620  1.0620  1.0180  1.0180  0.9697  0.9697  0.6591  0.6357  0.5709
  0.4766  0.4766  0.3589  0.3589  0.0718  0.2458  0.2458  0.1063  0.1046  0.1541
  0.1541  0.1409  0.2614  0.2614  0.1680  0.1680  0.2264  0.2264  0.2484  0.2484
  0.2404  0.2404  0.2362  0.1901  0.2171  0.2110  0.2110  0.2022

  free energy =  -0.197143726850E+04  energy without entropy=  -0.197172240136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4042: real time    0.1053
    SETDIJ:  cpu time    0.3403: real time    0.0865
     EDDAV:  cpu time  115.8582: real time   29.2974
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  116.6198: real time   29.4936

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.3977714E-04  (-0.8295709E-04)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7916397 magnetization 

  free energy =  -0.197143722873E+04  energy without entropy=  -0.197172214688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5968: real time    0.3992
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.6361: real time    2.1598
    FORCOR:  cpu time    1.0460: real time    0.2614
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1345: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.43722873 eV

  energy  without entropy=    -1971.72214688  energy(sigma->0) =    -1971.53220145
 
 d Force =-0.6671218E-01[-0.194E+00, 0.604E-01]  d Energy =-0.6694653E-01 0.234E-03
 d Force = 0.1064053E+02[-0.292E+00, 0.216E+02]  d Ewald  = 0.1063756E+02 0.297E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0634: real time    0.2743


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0210: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.437229  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.068028 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.4996: real time   10.8802
    FEWALD:  cpu time    0.1513: real time    0.0384
    ORTHCH:  cpu time   13.9620: real time    3.4929
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  704.7461: real time  179.2736


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8416: real time    0.2106
    SETDIJ:  cpu time    0.8894: real time    0.2234
     EDDAV:  cpu time  125.2598: real time   31.7034
       DOS:  cpu time    0.4742: real time    0.1186
    CHARGE:  cpu time    1.5750: real time    0.3938
    MIXING:  cpu time    0.0472: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  129.0899: real time   32.6625

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.8761352E-01  (-0.1900877E-01)
 number of electron    3071.9998807 magnetization 
 augmentation part      927.8004856 magnetization 

  free energy =  -0.197134965498E+04  energy without entropy=  -0.197163548941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4038: real time    0.1074
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  125.3261: real time   31.6629
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6194: real time    0.4049
    MIXING:  cpu time    0.1533: real time    0.0385
    --------------------------------------------
      LOOP:  cpu time  127.8471: real time   32.3002

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1905779E-01  (-0.1976431E-01)
 number of electron    3071.9998807 magnetization 
 augmentation part      927.7952452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4086
  1.5168  1.0678  1.0678  1.0016  0.9120  0.8308  0.8308  0.6201  0.5321  0.3823
  0.3823  0.3881  0.3881  0.0728  0.1060  0.2477  0.2477  0.1241  0.1339  0.1639
  0.1639  0.2552  0.2552  0.2051  0.2051  0.1887  0.1887  0.2418  0.2418  0.2407
  0.2407  0.2207  0.2207  0.2081  0.2081

  free energy =  -0.197136871277E+04  energy without entropy=  -0.197165433742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3958: real time    0.1059
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  125.5736: real time   31.7340
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6546: real time    0.4137
    MIXING:  cpu time    0.1241: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  128.0911: real time   32.3706

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.6354548E-04  (-0.7856176E-03)
 number of electron    3071.9998808 magnetization 
 augmentation part      927.7965905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4122
  1.5180  1.0824  1.0824  1.1037  0.8330  0.8330  0.8367  0.6444  0.5884  0.5884
  0.4257  0.3408  0.3408  0.0726  0.2430  0.2430  0.3091  0.1056  0.1206  0.2658
  0.2658  0.1336  0.1836  0.1836  0.1642  0.1642  0.1923  0.1923  0.2427  0.2260
  0.2260  0.2303  0.2303  0.1978  0.2142  0.2142

  free energy =  -0.197136864923E+04  energy without entropy=  -0.197165494903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4096: real time    0.1083
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  121.7450: real time   30.7746
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6199: real time    0.4050
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  124.2465: real time   31.4062

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.7930154E-05  (-0.1500160E-03)
 number of electron    3071.9998808 magnetization 
 augmentation part      927.7967773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4124
  1.5115  1.1580  1.0848  1.0848  0.8489  0.8489  0.7985  0.6732  0.6732  0.6486
  0.4180  0.0730  0.3355  0.3355  0.2422  0.2422  0.3077  0.1047  0.1174  0.1232
  0.2713  0.2713  0.1512  0.1946  0.1946  0.1831  0.1831  0.1787  0.2429  0.2323
  0.2323  0.2299  0.2299  0.1991  0.2096  0.2096  0.2149

  free energy =  -0.197136864130E+04  energy without entropy=  -0.197165454090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1067
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   84.1755: real time   21.3672
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   84.9290: real time   21.5601

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5228922E-04  (-0.3895529E-04)
 number of electron    3071.9998808 magnetization 
 augmentation part      927.7967773 magnetization 

  free energy =  -0.197136858901E+04  energy without entropy=  -0.197165467117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6129: real time    0.4033
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6269: real time    2.1582
    FORCOR:  cpu time    1.0521: real time    0.2630
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1301: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.36858901 eV

  energy  without entropy=    -1971.65467117  energy(sigma->0) =    -1971.46394973
 
 d Force =-0.6790023E-01[-0.196E+00, 0.605E-01]  d Energy =-0.6863972E-01 0.739E-03
 d Force = 0.1170675E+02[ 0.730E+00, 0.227E+02]  d Ewald  = 0.1170399E+02 0.276E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0432: real time    0.2677


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0412: real time    0.0141

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.368589  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.999389 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.4700: real time   10.9419
    FEWALD:  cpu time    0.1502: real time    0.0382
    ORTHCH:  cpu time   14.0144: real time    3.5078
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  661.4289: real time  168.4590


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3810: real time    0.0970
    SETDIJ:  cpu time    1.1278: real time    0.2830
     EDDAV:  cpu time  119.5277: real time   30.2473
       DOS:  cpu time    0.5544: real time    0.1388
    CHARGE:  cpu time    1.5623: real time    0.3906
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  123.2031: real time   31.1693

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.8757286E-01  (-0.1810725E-01)
 number of electron    3071.9999069 magnetization 
 augmentation part      927.7956087 magnetization 

  free energy =  -0.197128106843E+04  energy without entropy=  -0.197156616653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4059: real time    0.1062
    SETDIJ:  cpu time    0.3371: real time    0.0853
     EDDAV:  cpu time  123.9547: real time   31.3195
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6297: real time    0.4075
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  126.4823: real time   31.9572

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1840777E-01  (-0.1854459E-01)
 number of electron    3071.9999070 magnetization 
 augmentation part      927.7999466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4171
  1.5175  1.0989  1.0989  1.0968  0.8943  0.8943  0.9538  0.7331  0.7331  0.6464
  0.4788  0.4117  0.3491  0.3491  0.0729  0.1011  0.1088  0.2912  0.2714  0.2714
  0.2441  0.2441  0.1306  0.2063  0.2063  0.1441  0.1614  0.1751  0.1751  0.2510
  0.1905  0.2270  0.2270  0.2068  0.2068  0.2274  0.2274  0.2143  0.2294

  free energy =  -0.197129947620E+04  energy without entropy=  -0.197158500814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3939: real time    0.1054
    SETDIJ:  cpu time    0.3453: real time    0.0848
     EDDAV:  cpu time  123.1582: real time   31.1196
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6147: real time    0.4038
    MIXING:  cpu time    0.1492: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  125.6776: real time   31.7550

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5102942E-03  (-0.8734665E-03)
 number of electron    3071.9999069 magnetization 
 augmentation part      927.8023995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3997
  1.5046  0.9992  0.9992  0.8337  0.8337  0.7504  0.7504  0.7517  0.5881  0.4616
  0.4616  0.3088  0.3088  0.0752  0.3376  0.1073  0.1169  0.1271  0.2872  0.2648
  0.2648  0.1499  0.1678  0.1782  0.1782  0.2103  0.2103  0.2452  0.2304  0.2304
  0.1958  0.2160  0.2160  0.2091  0.2177

  free energy =  -0.197129896591E+04  energy without entropy=  -0.197158440226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3949: real time    0.1025
    SETDIJ:  cpu time    0.3346: real time    0.0845
     EDDAV:  cpu time  120.0549: real time   30.3516
       DOS:  cpu time    0.0182: real time    0.0046
    CHARGE:  cpu time    1.6332: real time    0.4084
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  122.5603: real time   30.9829

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.6579049E-04  (-0.1155507E-03)
 number of electron    3071.9999069 magnetization 
 augmentation part      927.8044882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4007
  1.5248  1.0307  1.0307  0.8568  0.8568  0.8152  0.7459  0.7459  0.5766  0.4764
  0.4764  0.0749  0.3062  0.3062  0.3343  0.1045  0.1154  0.1283  0.2886  0.2603
  0.2603  0.1506  0.1675  0.1773  0.1773  0.2094  0.2094  0.2524  0.2524  0.2358
  0.2186  0.2186  0.1958  0.2087  0.2204  0.2155

  free energy =  -0.197129903170E+04  energy without entropy=  -0.197158432254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1063
    SETDIJ:  cpu time    0.3262: real time    0.0816
     EDDAV:  cpu time   84.1725: real time   21.3625
       DOS:  cpu time    0.0161: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   84.9170: real time   21.5543

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5437707E-04  (-0.2638792E-04)
 number of electron    3071.9999069 magnetization 
 augmentation part      927.8044882 magnetization 

  free energy =  -0.197129897732E+04  energy without entropy=  -0.197158430916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5927: real time    0.3982
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6442: real time    2.1618
    FORCOR:  cpu time    1.0499: real time    0.2624
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1254: real time    0.0314
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.29897732 eV

  energy  without entropy=    -1971.58430916  energy(sigma->0) =    -1971.39408793
 
 d Force =-0.7020173E-01[-0.199E+00, 0.588E-01]  d Energy =-0.6961168E-01-0.590E-03
 d Force = 0.1261033E+02[ 0.159E+01, 0.236E+02]  d Ewald  = 0.1260760E+02 0.273E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0575: real time    0.2725


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0213: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.298977  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.929777 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.2685: real time   10.8859
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   14.0721: real time    3.5212
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  649.7995: real time  165.4975


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7083: real time    0.1768
    SETDIJ:  cpu time    1.3134: real time    0.3289
     EDDAV:  cpu time  120.1999: real time   30.3919
       DOS:  cpu time    0.7246: real time    0.1902
    CHARGE:  cpu time    1.5512: real time    0.3916
    MIXING:  cpu time    0.0475: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  124.5453: real time   31.4915

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.8835169E-01  (-0.1809456E-01)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8167115 magnetization 

  free energy =  -0.197121068001E+04  energy without entropy=  -0.197149404605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1055
    SETDIJ:  cpu time    0.3370: real time    0.0852
     EDDAV:  cpu time  123.8744: real time   31.3082
       DOS:  cpu time    0.0177: real time    0.0044
    CHARGE:  cpu time    1.6267: real time    0.4068
    MIXING:  cpu time    0.1349: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  126.4016: real time   31.9439

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1839979E-01  (-0.1884465E-01)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8168612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4137
  1.5616  1.0718  1.0718  1.0378  1.0378  0.7389  0.7389  0.6924  0.6924  0.5476
  0.5476  0.3089  0.3089  0.0750  0.3509  0.3439  0.3439  0.1070  0.1145  0.1258
  0.2714  0.2714  0.2685  0.1536  0.2123  0.2123  0.1683  0.1795  0.1795  0.2494
  0.2398  0.2248  0.2248  0.2004  0.2004  0.2100  0.2193  0.2176

  free energy =  -0.197122907979E+04  energy without entropy=  -0.197151197810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4091: real time    0.1068
    SETDIJ:  cpu time    0.3332: real time    0.0841
     EDDAV:  cpu time  123.3575: real time   31.1675
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6331: real time    0.4084
    MIXING:  cpu time    0.1379: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  125.8888: real time   31.8058

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3633596E-04  (-0.6234011E-03)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8146323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4182
  1.5496  1.0923  1.0923  1.0605  1.0605  0.7833  0.7833  0.6821  0.6821  0.5768
  0.5768  0.3483  0.3483  0.4331  0.0749  0.3438  0.3438  0.1069  0.1129  0.1253
  0.2714  0.2714  0.2783  0.1525  0.1751  0.1751  0.1738  0.2141  0.2141  0.2508
  0.2278  0.2278  0.2399  0.2309  0.1923  0.2039  0.2066  0.2086  0.2181

  free energy =  -0.197122911613E+04  energy without entropy=  -0.197151199653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3921: real time    0.1033
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  119.3040: real time   30.1592
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6240: real time    0.4061
    MIXING:  cpu time    0.1500: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  121.8142: real time   30.7924

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2098037E-05  (-0.1141801E-03)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8145073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4137
  1.5122  1.3919  0.9157  0.9157  0.7744  0.7744  0.6490  0.6490  0.6418  0.5262
  0.3986  0.3986  0.3692  0.0779  0.3070  0.3070  0.1094  0.1094  0.2800  0.2800
  0.2813  0.1464  0.1533  0.1687  0.2478  0.2281  0.2281  0.2338  0.2073  0.2073
  0.2211  0.1805  0.1869  0.1990  0.2030

  free energy =  -0.197122911823E+04  energy without entropy=  -0.197151188525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1068
    SETDIJ:  cpu time    0.3512: real time    0.0901
     EDDAV:  cpu time   95.0969: real time   24.0993
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   95.8738: real time   24.3005

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.3962847E-04  (-0.5625220E-04)
 number of electron    3071.9999580 magnetization 
 augmentation part      927.8145073 magnetization 

  free energy =  -0.197122907860E+04  energy without entropy=  -0.197151192042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6065: real time    0.4017
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6539: real time    2.1644
    FORCOR:  cpu time    1.0550: real time    0.2642
    FORHAR:  cpu time    0.6088: real time    0.1523
    MIXING:  cpu time    0.1223: real time    0.0306
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.22907860 eV

  energy  without entropy=    -1971.51192042  energy(sigma->0) =    -1971.32335920
 
 d Force =-0.7041120E-01[-0.197E+00, 0.567E-01]  d Energy =-0.6989872E-01-0.512E-03
 d Force = 0.1335984E+02[ 0.230E+01, 0.244E+02]  d Ewald  = 0.1335723E+02 0.261E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0602: real time    0.2733


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0795: real time    0.0269

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.229079  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.859878 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3351: real time   10.8765
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   14.3242: real time    3.5792
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  662.0262: real time  168.5284


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8427: real time    0.2127
    SETDIJ:  cpu time    1.1429: real time    0.2866
     EDDAV:  cpu time  117.4205: real time   29.7212
       DOS:  cpu time    0.3940: real time    0.1114
    CHARGE:  cpu time    1.5557: real time    0.3913
    MIXING:  cpu time    0.0457: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  121.4041: real time   30.7354

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.8798065E-01  (-0.1811450E-01)
 number of electron    3072.0000309 magnetization 
 augmentation part      927.8276488 magnetization 

  free energy =  -0.197114113758E+04  energy without entropy=  -0.197141938061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4052: real time    0.1064
    SETDIJ:  cpu time    0.3281: real time    0.0821
     EDDAV:  cpu time  124.1228: real time   31.3627
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6327: real time    0.4082
    MIXING:  cpu time    0.1288: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  126.6349: real time   31.9961

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1950527E-01  (-0.1975368E-01)
 number of electron    3072.0000309 magnetization 
 augmentation part      927.8245638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4124
  1.4979  1.4979  0.9297  0.9297  0.7823  0.7823  0.6383  0.6383  0.6156  0.6156
  0.4350  0.4350  0.3622  0.3622  0.0778  0.3237  0.0931  0.1132  0.2824  0.2824
  0.2689  0.2689  0.1475  0.1475  0.1785  0.1785  0.1735  0.2069  0.2069  0.2166
  0.2166  0.1980  0.2098  0.2433  0.2398  0.2305  0.2310

  free energy =  -0.197116064285E+04  energy without entropy=  -0.197143884707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4094: real time    0.1070
    SETDIJ:  cpu time    0.3253: real time    0.0814
     EDDAV:  cpu time  123.2952: real time   31.1607
       DOS:  cpu time    0.0187: real time    0.0048
    CHARGE:  cpu time    1.6206: real time    0.4053
    MIXING:  cpu time    0.1337: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  125.8025: real time   31.7926

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3514686E-03  (-0.7965912E-03)
 number of electron    3072.0000309 magnetization 
 augmentation part      927.8262634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4197
  1.5546  1.3866  0.9619  0.9619  0.8248  0.8248  0.7286  0.7286  0.6203  0.6203
  0.4998  0.4072  0.4072  0.4299  0.0777  0.0947  0.3150  0.3150  0.1133  0.2937
  0.1497  0.1497  0.2615  0.2615  0.1713  0.1803  0.1803  0.2043  0.2043  0.2447
  0.2447  0.1938  0.2392  0.2300  0.2204  0.2204  0.2100  0.2158

  free energy =  -0.197116029138E+04  energy without entropy=  -0.197143880676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3756: real time    0.1029
    SETDIJ:  cpu time    0.3810: real time    0.0967
     EDDAV:  cpu time  121.6992: real time   30.7541
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6329: real time    0.4083
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  124.2429: real time   31.4007

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1680566E-04  (-0.1101895E-03)
 number of electron    3072.0000309 magnetization 
 augmentation part      927.8274398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4225
  1.5870  1.3182  1.0145  1.0145  0.8495  0.8495  0.7345  0.7345  0.6759  0.6759
  0.5041  0.4077  0.4077  0.3976  0.3373  0.3373  0.0768  0.0978  0.1119  0.2898
  0.2898  0.1515  0.1515  0.2520  0.2520  0.2608  0.1748  0.1748  0.1712  0.2082
  0.2082  0.2385  0.2385  0.2285  0.2285  0.2080  0.2080  0.2115  0.1978

  free energy =  -0.197116027458E+04  energy without entropy=  -0.197143854772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3944: real time    0.1046
    SETDIJ:  cpu time    0.3272: real time    0.0823
     EDDAV:  cpu time   86.8399: real time   22.0325
       DOS:  cpu time    0.0175: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   87.5790: real time   22.2239

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.5670229E-04  (-0.3322403E-04)
 number of electron    3072.0000309 magnetization 
 augmentation part      927.8274398 magnetization 

  free energy =  -0.197116021788E+04  energy without entropy=  -0.197143872973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6051: real time    0.4014
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6537: real time    2.1643
    FORCOR:  cpu time    1.0481: real time    0.2618
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1471: real time    0.0368
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.16021788 eV

  energy  without entropy=    -1971.43872973  energy(sigma->0) =    -1971.25305516
 
 d Force =-0.6907363E-01[-0.197E+00, 0.592E-01]  d Energy =-0.6886072E-01-0.213E-03
 d Force = 0.1395907E+02[ 0.286E+01, 0.251E+02]  d Ewald  = 0.1395656E+02 0.251E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0733: real time    0.2781


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0233: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.160218  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.791018 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.2399: real time   10.8965
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   14.0099: real time    3.5037
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  652.2785: real time  166.1639


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3755: real time    0.3456
    SETDIJ:  cpu time    1.1557: real time    0.2895
     EDDAV:  cpu time  119.5884: real time   30.2755
       DOS:  cpu time    0.6278: real time    0.1571
    CHARGE:  cpu time    1.6886: real time    0.4222
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  124.4838: real time   31.5020

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.8509808E-01  (-0.1776199E-01)
 number of electron    3072.0001139 magnetization 
 augmentation part      927.8477893 magnetization 

  free energy =  -0.197107517650E+04  energy without entropy=  -0.197134669937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4076: real time    0.1070
    SETDIJ:  cpu time    0.3295: real time    0.0828
     EDDAV:  cpu time  123.8108: real time   31.2848
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6262: real time    0.4067
    MIXING:  cpu time    0.1245: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  126.3171: real time   31.9171

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2295781E-01  (-0.2059149E-01)
 number of electron    3072.0001140 magnetization 
 augmentation part      927.8480795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4278
  1.5986  1.4854  1.0473  1.0473  0.8133  0.8133  0.6840  0.6840  0.6929  0.4785
  0.4785  0.4380  0.3712  0.3712  0.0770  0.0895  0.1098  0.2832  0.2832  0.1410
  0.2597  0.2523  0.2523  0.1638  0.1638  0.2481  0.2354  0.2354  0.1771  0.1879
  0.1879  0.2139  0.2139  0.2018  0.2018  0.2183

  free energy =  -0.197109813431E+04  energy without entropy=  -0.197137081191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3955: real time    0.1053
    SETDIJ:  cpu time    0.3316: real time    0.0835
     EDDAV:  cpu time  126.5541: real time   31.9708
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6437: real time    0.4085
    MIXING:  cpu time    0.1294: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  129.0697: real time   32.6047

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4787102E-02  (-0.3091394E-02)
 number of electron    3072.0001139 magnetization 
 augmentation part      927.8525959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4309
  1.6048  1.5116  1.0604  1.0604  0.8025  0.8025  0.7279  0.7279  0.7113  0.5477
  0.4489  0.4489  0.4050  0.4050  0.0770  0.0858  0.3209  0.1114  0.2813  0.2813
  0.1404  0.2598  0.2598  0.1631  0.1631  0.2433  0.2312  0.2312  0.2344  0.1767
  0.1840  0.2086  0.2086  0.2161  0.1954  0.2018  0.2018

  free energy =  -0.197109334721E+04  energy without entropy=  -0.197136604981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3977: real time    0.1035
    SETDIJ:  cpu time    0.3347: real time    0.0846
     EDDAV:  cpu time  128.9651: real time   32.5760
       DOS:  cpu time    0.5376: real time   33.1613
    CHARGE:  cpu time    1.5525: real time    0.3909
    MIXING:  cpu time    0.1288: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  131.9143: real time   66.3496

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1529681E-03  (-0.3783322E-03)
 number of electron    3072.0001139 magnetization 
 augmentation part      927.8505241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4333
  1.6433  1.5386  1.0545  1.0545  0.8385  0.8385  0.7684  0.7684  0.7247  0.6187
  0.4586  0.4586  0.4165  0.3977  0.0770  0.0846  0.1092  0.3212  0.2896  0.2896
  0.1402  0.1636  0.1636  0.2056  0.2056  0.1757  0.1863  0.1863  0.2544  0.2544
  0.1948  0.2025  0.2458  0.2240  0.2240  0.2350  0.2272  0.2272

  free energy =  -0.197109350017E+04  energy without entropy=  -0.197136547087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   5)  ---------------------------------------


    POTLOK:  cpu time    0.8323: real time    0.4338
    SETDIJ:  cpu time    0.3359: real time    0.0848
     EDDAV:  cpu time  114.0241: real time   28.8368
       DOS:  cpu time    0.0161: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  115.2083: real time   29.3596

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.6739673E-04  (-0.7808668E-04)
 number of electron    3072.0001139 magnetization 
 augmentation part      927.8505241 magnetization 

  free energy =  -0.197109343278E+04  energy without entropy=  -0.197136583044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6170: real time    0.4031
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6336: real time    2.1596
    FORCOR:  cpu time    1.0491: real time    0.2621
    FORHAR:  cpu time    0.6080: real time    0.1521
    MIXING:  cpu time    0.1355: real time    0.0339
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.09343278 eV

  energy  without entropy=    -1971.36583044  energy(sigma->0) =    -1971.18423200
 
 d Force =-0.6734080E-01[-0.195E+00, 0.601E-01]  d Energy =-0.6678510E-01-0.556E-03
 d Force = 0.1441849E+02[ 0.328E+01, 0.256E+02]  d Ewald  = 0.1441609E+02 0.240E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0531: real time    0.2710


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.093433  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.724233 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.3046: real time   10.9077
    FEWALD:  cpu time    0.1506: real time    0.0383
    ORTHCH:  cpu time   14.0492: real time    3.5130
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  694.0114: real time  209.8366


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8349: real time    0.2106
    SETDIJ:  cpu time    1.0003: real time    0.2505
     EDDAV:  cpu time  126.1468: real time   31.8909
       DOS:  cpu time    0.3887: real time    0.1084
    CHARGE:  cpu time    1.5322: real time    0.3882
    MIXING:  cpu time    0.0603: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time  129.9637: real time   32.8617

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.8404829E-01  (-0.1912049E-01)
 number of electron    3072.0001836 magnetization 
 augmentation part      927.8744502 magnetization 

  free energy =  -0.197100945189E+04  energy without entropy=  -0.197127506558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3858: real time    0.1028
    SETDIJ:  cpu time    0.3460: real time    0.0853
     EDDAV:  cpu time  125.4934: real time   31.7136
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6340: real time    0.4087
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  128.0278: real time   32.3521

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2018200E-01  (-0.2129206E-01)
 number of electron    3072.0001836 magnetization 
 augmentation part      927.8622573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4341
  1.5034  1.3554  1.1883  0.9585  0.9585  0.8596  0.6715  0.6127  0.6127  0.4861
  0.4861  0.4666  0.4104  0.0908  0.3439  0.1193  0.1335  0.2457  0.2457  0.2644
  0.2644  0.1555  0.1701  0.2560  0.2483  0.2278  0.2278  0.2344  0.1765  0.2099
  0.2099  0.2113  0.2030  0.1922  0.1922

  free energy =  -0.197102963388E+04  energy without entropy=  -0.197129456262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3981: real time    0.1035
    SETDIJ:  cpu time    0.3347: real time    0.0844
     EDDAV:  cpu time  120.1965: real time   30.3816
       DOS:  cpu time    0.0161: real time    0.0042
    CHARGE:  cpu time    1.6320: real time    0.4065
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  122.7018: real time   31.0115

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1433710E-03  (-0.6868199E-03)
 number of electron    3072.0001836 magnetization 
 augmentation part      927.8610916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4431
  1.7372  1.4525  1.1853  0.9234  0.9234  0.8042  0.8042  0.8108  0.6477  0.4647
  0.4647  0.4674  0.4187  0.0910  0.3360  0.1187  0.1336  0.2529  0.2529  0.2651
  0.2651  0.1556  0.1713  0.1737  0.2558  0.2327  0.2327  0.2425  0.2360  0.1904
  0.1904  0.2070  0.2070  0.2025  0.2123  0.2202

  free energy =  -0.197102977726E+04  energy without entropy=  -0.197129516916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4131: real time    0.1082
    SETDIJ:  cpu time    0.3464: real time    0.0884
     EDDAV:  cpu time  124.5274: real time   31.4704
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6361: real time    0.4091
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  127.0687: real time   32.1127

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3806979E-04  (-0.1258427E-03)
 number of electron    3072.0001835 magnetization 
 augmentation part      927.8600170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4464
  1.7746  1.4499  1.1916  0.9082  0.9082  0.9170  0.9170  0.7991  0.6437  0.4675
  0.4675  0.4684  0.3919  0.3118  0.3118  0.0894  0.3503  0.1193  0.1316  0.1555
  0.2657  0.2657  0.1708  0.1753  0.2449  0.2449  0.2555  0.1905  0.1905  0.2086
  0.2086  0.2034  0.2102  0.2206  0.2206  0.2326  0.2326

  free energy =  -0.197102973919E+04  energy without entropy=  -0.197129477147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4112: real time    0.1081
    SETDIJ:  cpu time    0.3320: real time    0.0837
     EDDAV:  cpu time   90.9510: real time   23.0637
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   91.7115: real time   23.2599

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.4734611E-06  (-0.6143400E-04)
 number of electron    3072.0001835 magnetization 
 augmentation part      927.8600170 magnetization 

  free energy =  -0.197102973871E+04  energy without entropy=  -0.197129513249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6105: real time    0.4026
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6670: real time    2.1679
    FORCOR:  cpu time    1.0480: real time    0.2617
    FORHAR:  cpu time    0.5949: real time    0.1517
    MIXING:  cpu time    0.1284: real time    0.0319
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.02973871 eV

  energy  without entropy=    -1971.29513249  energy(sigma->0) =    -1971.11820331
 
 d Force =-0.6421096E-01[-0.192E+00, 0.631E-01]  d Energy =-0.6369407E-01-0.517E-03
 d Force = 0.1472800E+02[ 0.355E+01, 0.259E+02]  d Ewald  = 0.1472577E+02 0.223E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0669: real time    0.2758


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.029739  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.660538 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6274: real time   10.9176
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   14.0143: real time    3.5053
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  666.8636: real time  169.7266


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8979: real time    0.2262
    SETDIJ:  cpu time    1.3181: real time    0.3297
     EDDAV:  cpu time  119.6248: real time   30.3081
       DOS:  cpu time    0.6808: real time    0.1703
    CHARGE:  cpu time    1.5755: real time    0.3939
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  124.1470: real time   31.4406

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.8006696E-01  (-0.2123760E-01)
 number of electron    3072.0002223 magnetization 
 augmentation part      927.8651312 magnetization 

  free energy =  -0.197094967223E+04  energy without entropy=  -0.197120603102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4150: real time    0.1088
    SETDIJ:  cpu time    0.3339: real time    0.0842
     EDDAV:  cpu time  125.6081: real time   31.7381
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6206: real time    0.4054
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  128.1322: real time   32.3751

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2566433E-01  (-0.2453868E-01)
 number of electron    3072.0002223 magnetization 
 augmentation part      927.8651677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4469
  1.7602  1.4490  1.1812  1.0452  1.0452  0.9624  0.8914  0.8914  0.6464  0.4279
  0.4279  0.4805  0.4805  0.4722  0.0898  0.3334  0.1128  0.1218  0.2875  0.1603
  0.1603  0.1554  0.2671  0.2671  0.2551  0.2551  0.1708  0.2565  0.1865  0.1994
  0.2096  0.2096  0.2368  0.2368  0.2273  0.2233  0.2233  0.2120  0.2100

  free energy =  -0.197097533656E+04  energy without entropy=  -0.197123396518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4071: real time    0.1076
    SETDIJ:  cpu time    0.3277: real time    0.0821
     EDDAV:  cpu time  125.2731: real time   31.6491
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6357: real time    0.4090
    MIXING:  cpu time    0.1487: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  127.8093: real time   32.2894

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4089863E-02  (-0.2971308E-02)
 number of electron    3072.0002223 magnetization 
 augmentation part      927.8634200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4397
  1.7090  1.4760  1.0870  0.9680  0.9680  0.9056  0.6391  0.6391  0.5553  0.5553
  0.4206  0.4206  0.0908  0.3552  0.3437  0.3437  0.1218  0.1340  0.1424  0.2617
  0.2617  0.1680  0.1680  0.1769  0.2629  0.2014  0.2014  0.2135  0.2135  0.2381
  0.2381  0.2141  0.2324  0.2324  0.2282

  free energy =  -0.197097124669E+04  energy without entropy=  -0.197122858175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3755: real time    0.0973
    SETDIJ:  cpu time    0.3534: real time    0.0908
     EDDAV:  cpu time  135.0996: real time   34.1119
       DOS:  cpu time    0.0162: real time    0.0044
    CHARGE:  cpu time    1.6245: real time    0.4058
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  137.5923: real time   34.7413

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.1054421E-03  (-0.4345781E-03)
 number of electron    3072.0002223 magnetization 
 augmentation part      927.8649130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4407
  1.7098  1.4647  1.0900  0.9833  0.9833  0.9091  0.6246  0.6246  0.6803  0.6416
  0.4285  0.4285  0.3740  0.3740  0.3414  0.0907  0.1261  0.1261  0.2645  0.2645
  0.1418  0.1598  0.1598  0.2610  0.1790  0.2398  0.2398  0.2353  0.2353  0.2141
  0.2141  0.2014  0.2014  0.2223  0.2223  0.2093

  free energy =  -0.197097135214E+04  energy without entropy=  -0.197122857749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3943: real time    0.1021
    SETDIJ:  cpu time    0.3355: real time    0.0849
     EDDAV:  cpu time  123.3544: real time   31.1719
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6315: real time    0.4080
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  125.8612: real time   31.8035

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6349740E-04  (-0.1419211E-03)
 number of electron    3072.0002223 magnetization 
 augmentation part      927.8640806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4430
  1.6966  1.4782  1.1666  0.9716  0.9716  0.9096  0.7533  0.6938  0.6938  0.6066
  0.4309  0.4309  0.3881  0.3881  0.0907  0.3175  0.3047  0.1239  0.1353  0.1353
  0.2650  0.2650  0.1584  0.1709  0.1709  0.1943  0.1943  0.2154  0.2154  0.2108
  0.2108  0.2396  0.2396  0.2426  0.2426  0.2342  0.2342

  free energy =  -0.197097128864E+04  energy without entropy=  -0.197122850135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4095: real time    0.1067
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time   87.0090: real time   22.0773
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.7621: real time   22.2701

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3626599E-04  (-0.4761212E-04)
 number of electron    3072.0002223 magnetization 
 augmentation part      927.8640806 magnetization 

  free energy =  -0.197097125237E+04  energy without entropy=  -0.197122836318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6153: real time    0.4043
    FORLOC:  cpu time    0.5452: real time    0.1373
    FORNL :  cpu time    8.6599: real time    2.1643
    FORCOR:  cpu time    1.0483: real time    0.2617
    FORHAR:  cpu time    0.6087: real time    0.1522
    MIXING:  cpu time    0.1290: real time    0.0323
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.97125237 eV

  energy  without entropy=    -1971.22836318  energy(sigma->0) =    -1971.05695597
 
 d Force =-0.5870252E-01[-0.184E+00, 0.671E-01]  d Energy =-0.5848634E-01-0.216E-03
 d Force = 0.1490801E+02[ 0.370E+01, 0.261E+02]  d Ewald  = 0.1490600E+02 0.201E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0635: real time    0.2745


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0164: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.971252  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.602052 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4891: real time   10.9357
    FEWALD:  cpu time    0.1499: real time    0.0380
    ORTHCH:  cpu time   14.0152: real time    3.5059
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  798.1557: real time  202.9693


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7467: real time    0.1864
    SETDIJ:  cpu time    1.4815: real time    0.3709
     EDDAV:  cpu time  125.7181: real time   31.7963
       DOS:  cpu time    0.6959: real time    0.1742
    CHARGE:  cpu time    1.5741: real time    0.3936
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  130.2662: real time   32.9339

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.7363280E-01  (-0.2256477E-01)
 number of electron    3072.0002402 magnetization 
 augmentation part      927.8629696 magnetization 

  free energy =  -0.197089765584E+04  energy without entropy=  -0.197114754551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4100: real time    0.1080
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  125.8357: real time   31.7936
       DOS:  cpu time    0.0281: real time    0.0045
    CHARGE:  cpu time    1.6198: real time    0.4050
    MIXING:  cpu time    0.1381: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  128.3586: real time   32.4274

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2281328E-01  (-0.2473089E-01)
 number of electron    3072.0002403 magnetization 
 augmentation part      927.8614409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4530
  1.7666  1.5504  1.3211  0.9196  0.9196  0.9157  0.8846  0.8846  0.6675  0.6675
  0.5476  0.4252  0.4252  0.3982  0.3982  0.3631  0.0910  0.1120  0.1320  0.1320
  0.1528  0.1657  0.2575  0.2575  0.1781  0.1792  0.2608  0.2608  0.2364  0.2364
  0.2475  0.2330  0.2330  0.2143  0.2143  0.1950  0.2084  0.2084  0.2065

  free energy =  -0.197092046912E+04  energy without entropy=  -0.197116822883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4156: real time    0.1087
    SETDIJ:  cpu time    0.3330: real time    0.0840
     EDDAV:  cpu time  121.4019: real time   30.6827
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6407: real time    0.4079
    MIXING:  cpu time    0.1501: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  123.9578: real time   31.3253

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1547108E-03  (-0.1290199E-02)
 number of electron    3072.0002403 magnetization 
 augmentation part      927.8609919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4491
  1.8320  1.4820  1.0738  0.8515  0.8515  0.9183  0.8297  0.6813  0.6813  0.5402
  0.4478  0.4478  0.4178  0.3702  0.0981  0.1161  0.1269  0.2746  0.2746  0.2657
  0.2657  0.1587  0.1587  0.2520  0.1837  0.2321  0.2299  0.2191  0.2191  0.1886
  0.2050  0.2050  0.2020  0.2087  0.2087

  free energy =  -0.197092031441E+04  energy without entropy=  -0.197116928361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4953: real time    0.1402
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  127.4288: real time   32.2007
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6299: real time    0.4077
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  130.0203: real time   32.8653

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1080059E-03  (-0.2452596E-03)
 number of electron    3072.0002403 magnetization 
 augmentation part      927.8626400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4484
  1.8320  1.4833  1.0523  1.0523  0.8842  0.8842  0.8426  0.7240  0.7240  0.4945
  0.4437  0.4437  0.4320  0.0960  0.3456  0.1246  0.1246  0.2885  0.2885  0.2612
  0.2612  0.1510  0.1642  0.1642  0.2537  0.2443  0.2210  0.2210  0.2315  0.2000
  0.2000  0.2163  0.2085  0.2085  0.1880  0.1858

  free energy =  -0.197092042241E+04  energy without entropy=  -0.197116911441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3920: real time    0.1028
    SETDIJ:  cpu time    0.3334: real time    0.0832
     EDDAV:  cpu time  109.8219: real time   27.7827
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6362: real time    0.4091
    MIXING:  cpu time    0.1280: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  112.3296: real time   28.4144

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.1180167E-03  (-0.8378238E-04)
 number of electron    3072.0002403 magnetization 
 augmentation part      927.8650144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4594
  1.8278  1.5019  1.2418  1.0676  0.9753  0.9753  0.8410  0.7638  0.7638  0.5226
  0.5226  0.4024  0.4024  0.3510  0.3510  0.0967  0.2864  0.2864  0.1236  0.1236
  0.2638  0.2638  0.1566  0.1566  0.2462  0.2462  0.2363  0.2172  0.2172  0.1763
  0.1763  0.2163  0.1984  0.1984  0.2074  0.2074  0.1881

  free energy =  -0.197092030439E+04  energy without entropy=  -0.197116915563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1053
    SETDIJ:  cpu time    0.3281: real time    0.0823
     EDDAV:  cpu time   86.9497: real time   22.0617
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   87.6977: real time   22.2534

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1661869E-04  (-0.3298964E-04)
 number of electron    3072.0002403 magnetization 
 augmentation part      927.8650144 magnetization 

  free energy =  -0.197092032101E+04  energy without entropy=  -0.197116912740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6012: real time    0.4004
    FORLOC:  cpu time    0.5505: real time    0.1377
    FORNL :  cpu time    8.6432: real time    2.1620
    FORCOR:  cpu time    1.0490: real time    0.2622
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.92032101 eV

  energy  without entropy=    -1971.16912740  energy(sigma->0) =    -1971.00325647
 
 d Force =-0.5035506E-01[-0.176E+00, 0.750E-01]  d Energy =-0.5093136E-01 0.576E-03
 d Force = 0.1498220E+02[ 0.374E+01, 0.262E+02]  d Ewald  = 0.1498043E+02 0.177E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0874: real time    0.2828


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0073: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.920321  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.551121 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.7139: real time   10.8980
    FEWALD:  cpu time    0.1542: real time    0.0388
    ORTHCH:  cpu time   14.1336: real time    3.5349
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  780.0836: real time  198.3256


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3288: real time    0.3340
    SETDIJ:  cpu time    1.2161: real time    0.3042
     EDDAV:  cpu time  122.8377: real time   31.0759
       DOS:  cpu time    0.3072: real time    0.1057
    CHARGE:  cpu time    1.5573: real time    0.3922
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  127.2973: real time   32.2247

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.6339865E-01  (-0.2085010E-01)
 number of electron    3072.0002455 magnetization 
 augmentation part      927.8679201 magnetization 

  free energy =  -0.197085690575E+04  energy without entropy=  -0.197109671863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4044: real time    0.1076
    SETDIJ:  cpu time    0.3297: real time    0.0828
     EDDAV:  cpu time  127.1118: real time   32.1111
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6170: real time    0.4043
    MIXING:  cpu time    0.1239: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.6139: real time   32.7438

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2220265E-01  (-0.2258132E-01)
 number of electron    3072.0002455 magnetization 
 augmentation part      927.8728879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4664
  1.8672  1.7550  1.4427  1.0722  0.9280  0.9280  0.8425  0.8425  0.8808  0.5661
  0.5661  0.3900  0.3900  0.3739  0.3739  0.0942  0.1209  0.1209  0.3035  0.3035
  0.1457  0.1615  0.1615  0.2581  0.2581  0.2554  0.2554  0.1773  0.2443  0.1849
  0.2338  0.2197  0.2197  0.2093  0.2093  0.2047  0.2047  0.2163  0.2059

  free energy =  -0.197087910840E+04  energy without entropy=  -0.197111970550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4241: real time    0.1108
    SETDIJ:  cpu time    0.3327: real time    0.0817
     EDDAV:  cpu time  123.5161: real time   31.2073
       DOS:  cpu time    0.0092: real time    0.0042
    CHARGE:  cpu time    1.6418: real time    0.4086
    MIXING:  cpu time    0.1501: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  126.0637: real time   31.8500

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6521117E-03  (-0.1153377E-02)
 number of electron    3072.0002455 magnetization 
 augmentation part      927.8732261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4652
  1.8295  1.7319  1.2947  1.0237  0.9026  0.9026  0.8113  0.6693  0.6693  0.5065
  0.5065  0.4318  0.3700  0.1162  0.1162  0.3069  0.1453  0.1453  0.2803  0.2803
  0.1663  0.1663  0.2470  0.2470  0.2593  0.1863  0.2451  0.2177  0.2177  0.2318
  0.2318  0.1939  0.2071  0.2071  0.2187

  free energy =  -0.197087845628E+04  energy without entropy=  -0.197111906388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4167: real time    0.1089
    SETDIJ:  cpu time    0.3380: real time    0.0857
     EDDAV:  cpu time  125.9177: real time   31.8109
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6218: real time    0.4055
    MIXING:  cpu time    0.1240: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.4358: real time   32.4465

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.8326373E-04  (-0.2056652E-03)
 number of electron    3072.0002455 magnetization 
 augmentation part      927.8766754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4619
  1.8295  1.7289  1.3158  0.9776  0.9656  0.9656  0.8057  0.6656  0.6656  0.5220
  0.5220  0.4233  0.3740  0.3305  0.1159  0.1159  0.2890  0.2890  0.1438  0.1438
  0.2500  0.2500  0.2597  0.1637  0.1663  0.2419  0.2208  0.2208  0.1878  0.1926
  0.1951  0.2329  0.2070  0.2171  0.2171  0.2177

  free energy =  -0.197087853955E+04  energy without entropy=  -0.197111969661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4152: real time    0.1091
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time   93.6187: real time   23.7314
       DOS:  cpu time    0.0180: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   94.3774: real time   23.9266

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.9322976E-04  (-0.8022897E-04)
 number of electron    3072.0002455 magnetization 
 augmentation part      927.8766754 magnetization 

  free energy =  -0.197087844632E+04  energy without entropy=  -0.197111883430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6203: real time    0.4052
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6313: real time    2.1589
    FORCOR:  cpu time    1.0471: real time    0.2614
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1258: real time    0.0314
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.87844632 eV

  energy  without entropy=    -1971.11883430  energy(sigma->0) =    -1970.95857564
 
 d Force =-0.4156029E-01[-0.167E+00, 0.842E-01]  d Energy =-0.4187470E-01 0.314E-03
 d Force = 0.1494195E+02[ 0.368E+01, 0.262E+02]  d Ewald  = 0.1494049E+02 0.146E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0617: real time    0.2737


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.878446  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.509246 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.7316: real time   10.8918
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0863: real time    3.5234
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  672.9305: real time  171.2087


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3818: real time    0.0972
    SETDIJ:  cpu time    0.8508: real time    0.2128
     EDDAV:  cpu time  122.9640: real time   31.1054
       DOS:  cpu time    0.5410: real time    0.1345
    CHARGE:  cpu time    1.5712: real time    0.3929
    MIXING:  cpu time    0.0461: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  126.3570: real time   31.9549

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.5161896E-01  (-0.1997851E-01)
 number of electron    3072.0002185 magnetization 
 augmentation part      927.9016988 magnetization 

  free energy =  -0.197082692058E+04  energy without entropy=  -0.197106092845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1097
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  127.3575: real time   32.1709
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6214: real time    0.4069
    MIXING:  cpu time    0.1285: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time  129.8600: real time   32.8066

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2019524E-01  (-0.2043788E-01)
 number of electron    3072.0002185 magnetization 
 augmentation part      927.8925004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4564
  1.8277  1.7241  1.3314  1.0629  1.0629  0.9036  0.8052  0.6731  0.6731  0.5604
  0.5604  0.4262  0.3815  0.3815  0.1115  0.1115  0.2852  0.2852  0.2893  0.1391
  0.1391  0.1513  0.1648  0.2180  0.2180  0.2515  0.2515  0.1806  0.2425  0.2425
  0.2330  0.2183  0.2183  0.1949  0.1949  0.2045  0.2045  0.2196

  free energy =  -0.197084711582E+04  energy without entropy=  -0.197107953694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4212: real time    0.1081
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  121.4499: real time   30.6962
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6219: real time    0.4055
    MIXING:  cpu time    0.1345: real time    0.0339
    --------------------------------------------
      LOOP:  cpu time  123.9702: real time   31.3297

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5032782E-03  (-0.9489903E-03)
 number of electron    3072.0002185 magnetization 
 augmentation part      927.8881166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4618
  1.8392  1.7237  1.3314  1.1195  1.1195  0.8417  0.7980  0.7071  0.7071  0.6316
  0.6316  0.4805  0.4805  0.4060  0.3191  0.1046  0.1116  0.2833  0.2833  0.1420
  0.1420  0.1491  0.2609  0.2478  0.2478  0.2145  0.2145  0.1673  0.1725  0.2440
  0.1915  0.1915  0.2329  0.2040  0.2040  0.2115  0.2115  0.2206  0.2206

  free energy =  -0.197084661254E+04  energy without entropy=  -0.197108003099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1049
    SETDIJ:  cpu time    0.3304: real time    0.0818
     EDDAV:  cpu time  121.7714: real time   30.7766
       DOS:  cpu time    0.0188: real time    0.0048
    CHARGE:  cpu time    1.6429: real time    0.4108
    MIXING:  cpu time    0.1347: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time  124.3090: real time   31.4159

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3845640E-04  (-0.1433553E-03)
 number of electron    3072.0002185 magnetization 
 augmentation part      927.8843439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4688
  1.8843  1.6814  1.2960  1.0567  1.0567  0.8016  0.8016  0.7296  0.7296  0.5418
  0.4319  0.4319  0.3668  0.3076  0.3076  0.1150  0.1351  0.1468  0.1468  0.1501
  0.2734  0.1607  0.2422  0.2422  0.2454  0.2454  0.2237  0.2237  0.1842  0.1962
  0.1962  0.2298  0.2077  0.2077  0.2122

  free energy =  -0.197084665100E+04  energy without entropy=  -0.197107966843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4653: real time    0.1215
    SETDIJ:  cpu time    0.3301: real time    0.0817
     EDDAV:  cpu time   98.0662: real time   24.8422
       DOS:  cpu time    0.0161: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   98.8676: real time   25.0491

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1282984E-04  (-0.8439222E-04)
 number of electron    3072.0002185 magnetization 
 augmentation part      927.8843439 magnetization 

  free energy =  -0.197084663817E+04  energy without entropy=  -0.197107988774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6005: real time    0.4001
    FORLOC:  cpu time    0.5399: real time    0.1372
    FORNL :  cpu time    8.6730: real time    2.1670
    FORCOR:  cpu time    1.0463: real time    0.2612
    FORHAR:  cpu time    0.6080: real time    0.1520
    MIXING:  cpu time    0.1207: real time    0.0302
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.84663817 eV

  energy  without entropy=    -1971.07988774  energy(sigma->0) =    -1970.92438803
 
 d Force =-0.3164487E-01[-0.157E+00, 0.933E-01]  d Energy =-0.3180815E-01 0.163E-03
 d Force = 0.1481781E+02[ 0.352E+01, 0.261E+02]  d Ewald  = 0.1481676E+02 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0664: real time    0.2756


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0215: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.846638  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.477438 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6582: real time   10.9714
    FEWALD:  cpu time    0.1508: real time    0.0382
    ORTHCH:  cpu time   14.0207: real time    3.5063
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  670.3672: real time  170.6381


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1347: real time    0.2858
    SETDIJ:  cpu time    1.2271: real time    0.3069
     EDDAV:  cpu time  121.7522: real time   30.7961
       DOS:  cpu time    0.5513: real time    0.1387
    CHARGE:  cpu time    1.7356: real time    0.4334
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  126.4491: real time   31.9730

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.4118336E-01  (-0.2068469E-01)
 number of electron    3072.0001598 magnetization 
 augmentation part      927.8884666 magnetization 

  free energy =  -0.197080546764E+04  energy without entropy=  -0.197103136128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4096: real time    0.1072
    SETDIJ:  cpu time    0.3302: real time    0.0831
     EDDAV:  cpu time  125.4671: real time   31.7072
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6172: real time    0.4044
    MIXING:  cpu time    0.1295: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.9699: real time   32.3384

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2218777E-01  (-0.2191456E-01)
 number of electron    3072.0001599 magnetization 
 augmentation part      927.8875511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4612
  1.9110  1.6834  1.2962  1.0736  1.0736  0.8229  0.8229  0.7343  0.7343  0.5259
  0.4489  0.4489  0.4315  0.3643  0.1091  0.3038  0.1183  0.1425  0.1425  0.1496
  0.2752  0.1575  0.2447  0.2447  0.2490  0.2490  0.2190  0.2190  0.1822  0.1963
  0.1963  0.2343  0.2156  0.2156  0.2074  0.2074  0.2131

  free energy =  -0.197082765541E+04  energy without entropy=  -0.197105344547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3956: real time    0.1044
    SETDIJ:  cpu time    0.3314: real time    0.0834
     EDDAV:  cpu time  123.3143: real time   31.1701
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6384: real time    0.4097
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  125.8291: real time   31.8051

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1488412E-02  (-0.1449764E-02)
 number of electron    3072.0001599 magnetization 
 augmentation part      927.8914698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4656
  1.9269  1.6818  1.2958  1.1232  1.1232  0.7956  0.7956  0.7246  0.7246  0.6030
  0.6030  0.5439  0.4477  0.3653  0.1036  0.3037  0.3037  0.1153  0.1387  0.1387
  0.1547  0.1547  0.2605  0.2389  0.2389  0.2460  0.2460  0.1800  0.2163  0.2163
  0.1960  0.1960  0.2322  0.2055  0.2055  0.2148  0.2148  0.2168

  free energy =  -0.197082616700E+04  energy without entropy=  -0.197105261875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4166: real time    0.1087
    SETDIJ:  cpu time    0.3279: real time    0.0822
     EDDAV:  cpu time  138.4938: real time   34.9618
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6144: real time    0.4048
    MIXING:  cpu time    0.1361: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  141.0037: real time   35.5954

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.5581282E-04  (-0.2093854E-03)
 number of electron    3072.0001599 magnetization 
 augmentation part      927.8912423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4687
  1.9271  1.6697  1.3469  1.1626  1.1626  0.8380  0.8380  0.7204  0.7204  0.6683
  0.6683  0.5565  0.4432  0.3653  0.1009  0.3049  0.3049  0.1185  0.1259  0.1352
  0.2555  0.2555  0.1538  0.1608  0.2592  0.2149  0.2149  0.2469  0.2469  0.1787
  0.2341  0.2341  0.1974  0.1974  0.2169  0.2169  0.2021  0.2076  0.2076

  free energy =  -0.197082622281E+04  energy without entropy=  -0.197105254881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3902: real time    0.1054
    SETDIJ:  cpu time    0.3314: real time    0.0814
     EDDAV:  cpu time   93.6651: real time   23.7417
       DOS:  cpu time    0.0187: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   94.4073: real time   23.9333

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.4255335E-04  (-0.4616407E-04)
 number of electron    3072.0001599 magnetization 
 augmentation part      927.8912423 magnetization 

  free energy =  -0.197082618026E+04  energy without entropy=  -0.197105240725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6202: real time    0.4051
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6284: real time    2.1578
    FORCOR:  cpu time    1.0471: real time    0.2616
    FORHAR:  cpu time    0.6082: real time    0.1522
    MIXING:  cpu time    0.1466: real time    0.0367
    OFIELD:  cpu time    0.0021: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.82618026 eV

  energy  without entropy=    -1971.05240725  energy(sigma->0) =    -1970.90158926
 
 d Force =-0.2057154E-01[-0.145E+00, 0.104E+00]  d Energy =-0.2045791E-01-0.114E-03
 d Force = 0.1457856E+02[ 0.326E+01, 0.259E+02]  d Ewald  = 0.1457782E+02 0.735E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0677: real time    0.2760


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0173: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.826180  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.456980 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5492: real time   10.9201
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.9645: real time    3.4921
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  682.5092: real time  173.6695


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3185: real time    0.3317
    SETDIJ:  cpu time    1.2264: real time    0.3076
     EDDAV:  cpu time  119.6537: real time   30.2803
       DOS:  cpu time    0.4974: real time    0.1244
    CHARGE:  cpu time    1.5575: real time    0.3894
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  124.3013: real time   31.4454

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.2813549E-01  (-0.1936469E-01)
 number of electron    3072.0001003 magnetization 
 augmentation part      927.8998264 magnetization 

  free energy =  -0.197079808733E+04  energy without entropy=  -0.197101851539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4129: real time    0.1081
    SETDIJ:  cpu time    0.3286: real time    0.0824
     EDDAV:  cpu time  125.5829: real time   31.7299
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6330: real time    0.4083
    MIXING:  cpu time    0.1245: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  128.0980: real time   32.3640

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2053726E-01  (-0.2074960E-01)
 number of electron    3072.0001004 magnetization 
 augmentation part      927.8932850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4475
  1.6986  1.5666  1.3193  0.9127  0.9127  0.8901  0.7857  0.7857  0.5457  0.5457
  0.5310  0.5310  0.3301  0.3301  0.1066  0.1225  0.1225  0.1373  0.2785  0.2785
  0.2764  0.1558  0.1639  0.2456  0.2361  0.2361  0.2087  0.2087  0.1796  0.2235
  0.2265  0.1999  0.1999  0.2100  0.2020  0.2048

  free energy =  -0.197081862458E+04  energy without entropy=  -0.197103901515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1065
    SETDIJ:  cpu time    0.3323: real time    0.0839
     EDDAV:  cpu time  121.8701: real time   30.7990
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6178: real time    0.4045
    MIXING:  cpu time    0.1299: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  124.3667: real time   31.4310

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8564579E-03  (-0.1190386E-02)
 number of electron    3072.0001003 magnetization 
 augmentation part      927.8966880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4492
  1.6989  1.5582  1.3191  0.9342  0.9342  0.8110  0.8110  0.8426  0.6100  0.6100
  0.5467  0.5467  0.4158  0.3354  0.0983  0.1229  0.1229  0.2785  0.2753  0.2753
  0.1360  0.2538  0.2538  0.1558  0.1646  0.2095  0.2095  0.1748  0.2078  0.2078
  0.2008  0.2008  0.2285  0.2285  0.2252  0.2036  0.2111

  free energy =  -0.197081776813E+04  energy without entropy=  -0.197103788814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4238: real time    0.1117
    SETDIJ:  cpu time    0.3316: real time    0.0837
     EDDAV:  cpu time  124.4736: real time   31.4528
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6358: real time    0.4080
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.0140: real time   32.0940

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.3389211E-04  (-0.1730531E-03)
 number of electron    3072.0001003 magnetization 
 augmentation part      927.8943229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4480
  1.6988  1.5612  1.2914  0.9778  0.9520  0.9520  0.7793  0.7793  0.6411  0.6411
  0.5494  0.4858  0.4858  0.0956  0.3205  0.1273  0.1273  0.1244  0.2682  0.2682
  0.2745  0.2745  0.2760  0.1576  0.1646  0.1641  0.2021  0.2021  0.2470  0.2342
  0.2342  0.2257  0.2257  0.1983  0.1983  0.2113  0.2064  0.2022

  free energy =  -0.197081780202E+04  energy without entropy=  -0.197103808112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4558: real time    0.1174
    SETDIJ:  cpu time    0.3331: real time    0.0841
     EDDAV:  cpu time   87.9618: real time   22.3146
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   88.7680: real time   22.5205

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.3876252E-04  (-0.3969286E-04)
 number of electron    3072.0001003 magnetization 
 augmentation part      927.8943229 magnetization 

  free energy =  -0.197081776326E+04  energy without entropy=  -0.197103800943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5999: real time    0.4000
    FORLOC:  cpu time    0.5459: real time    0.1373
    FORNL :  cpu time    8.6346: real time    2.1587
    FORCOR:  cpu time    1.0644: real time    0.2672
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1348: real time    0.0337
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.81776326 eV

  energy  without entropy=    -1971.03800943  energy(sigma->0) =    -1970.89117865
 
 d Force =-0.9005115E-02[-0.133E+00, 0.115E+00]  d Energy =-0.8417003E-02-0.588E-03
 d Force = 0.1420566E+02[ 0.286E+01, 0.256E+02]  d Ewald  = 0.1420531E+02 0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1055: real time    0.2883


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0214: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.817763  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.448563 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4459: real time   10.9399
    FEWALD:  cpu time    0.1567: real time    0.0406
    ORTHCH:  cpu time   13.9058: real time    3.4780
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  659.7042: real time  167.9980


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7204: real time    0.1822
    SETDIJ:  cpu time    1.3614: real time    0.3410
     EDDAV:  cpu time  128.0700: real time   32.4264
       DOS:  cpu time    0.3867: real time    0.1059
    CHARGE:  cpu time    1.5698: real time    0.3948
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  132.1588: real time   33.4630

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1723085E-01  (-0.1877614E-01)
 number of electron    3072.0000621 magnetization 
 augmentation part      927.8953827 magnetization 

  free energy =  -0.197080057117E+04  energy without entropy=  -0.197101528180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3994: real time    0.1031
    SETDIJ:  cpu time    0.3383: real time    0.0858
     EDDAV:  cpu time  127.1628: real time   32.1281
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6228: real time    0.4058
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.6904: real time   32.7647

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1936393E-01  (-0.1981427E-01)
 number of electron    3072.0000621 magnetization 
 augmentation part      927.8912595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4539
  1.7112  1.5133  1.2933  1.0013  1.0013  0.9820  0.7032  0.7032  0.5466  0.5466
  0.5036  0.5036  0.4203  0.0959  0.1223  0.1368  0.1368  0.2866  0.2866  0.1577
  0.1577  0.2688  0.2020  0.2020  0.2410  0.2410  0.2476  0.2396  0.2256  0.1923
  0.1923  0.1937  0.2122  0.2122  0.2075

  free energy =  -0.197081993510E+04  energy without entropy=  -0.197103466387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4002: real time    0.1051
    SETDIJ:  cpu time    0.3304: real time    0.0831
     EDDAV:  cpu time  118.4715: real time   29.9526
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6363: real time    0.4094
    MIXING:  cpu time    0.1250: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  120.9806: real time   30.5859

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1677359E-03  (-0.8014810E-03)
 number of electron    3072.0000621 magnetization 
 augmentation part      927.8938045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4558
  1.7294  1.5137  1.2933  1.0256  1.0256  0.9912  0.7212  0.7212  0.6184  0.5442
  0.5442  0.5056  0.4156  0.0958  0.3181  0.2955  0.1205  0.1358  0.1358  0.2700
  0.2700  0.1573  0.1573  0.2652  0.1977  0.1977  0.2465  0.2396  0.1917  0.1917
  0.1941  0.2269  0.2175  0.2175  0.2086  0.2105

  free energy =  -0.197081976737E+04  energy without entropy=  -0.197103393549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4052: real time    0.1057
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  123.0999: real time   31.1142
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6284: real time    0.4072
    MIXING:  cpu time    0.1299: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  125.6076: real time   31.7458

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3139774E-04  (-0.1531387E-03)
 number of electron    3072.0000621 magnetization 
 augmentation part      927.8934804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4562
  1.7403  1.5017  1.3133  1.0729  1.0729  1.0097  0.7421  0.7421  0.6801  0.5525
  0.5525  0.5069  0.4135  0.0939  0.3030  0.3030  0.1133  0.2986  0.1359  0.1359
  0.1565  0.1565  0.2718  0.1682  0.1973  0.1973  0.2568  0.2568  0.2437  0.2287
  0.2287  0.1943  0.1961  0.2006  0.2109  0.2109  0.2206

  free energy =  -0.197081979877E+04  energy without entropy=  -0.197103476386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1039
    SETDIJ:  cpu time    0.3348: real time    0.0846
     EDDAV:  cpu time   86.6447: real time   21.9852
       DOS:  cpu time    0.0179: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   87.3963: real time   22.1782

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.6248191E-04  (-0.4222056E-04)
 number of electron    3072.0000621 magnetization 
 augmentation part      927.8934804 magnetization 

  free energy =  -0.197081973628E+04  energy without entropy=  -0.197103414632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6219: real time    0.4055
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6551: real time    2.1661
    FORCOR:  cpu time    1.0502: real time    0.2612
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1320: real time    0.0330
    OFIELD:  cpu time    0.0021: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.81973628 eV

  energy  without entropy=    -1971.03414632  energy(sigma->0) =    -1970.89120630
 
 d Force = 0.1042148E-02[-0.124E+00, 0.126E+00]  d Energy = 0.1973027E-02-0.931E-03
 d Force = 0.1368996E+02[ 0.231E+01, 0.251E+02]  d Ewald  = 0.1368994E+02 0.162E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0993: real time    0.2869


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0406: real time    0.0139

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.819736  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.450536 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.7731: real time   10.9069
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   14.0895: real time    3.5222
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  663.0947: real time  168.7960


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8430: real time    0.2132
    SETDIJ:  cpu time    1.5353: real time    0.3845
     EDDAV:  cpu time  125.6726: real time   31.7879
       DOS:  cpu time    0.3885: real time    0.1089
    CHARGE:  cpu time    1.5521: real time    0.3903
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  130.0414: real time   32.8975

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1069187E-01  (-0.2029915E-01)
 number of electron    3072.0000591 magnetization 
 augmentation part      927.8923204 magnetization 

  free energy =  -0.197080910689E+04  energy without entropy=  -0.197101827632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1060
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  127.6743: real time   32.2506
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6338: real time    0.4087
    MIXING:  cpu time    0.1402: real time    0.0351
    --------------------------------------------
      LOOP:  cpu time  130.1960: real time   32.8863

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2008936E-01  (-0.2078533E-01)
 number of electron    3072.0000590 magnetization 
 augmentation part      927.8863656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4608
  1.7423  1.4994  1.3411  1.0491  1.0491  1.0605  0.7480  0.7480  0.7275  0.7275
  0.6302  0.4743  0.4743  0.4539  0.3908  0.0896  0.1011  0.1326  0.1326  0.2881
  0.2828  0.1568  0.1568  0.1689  0.1975  0.1975  0.2596  0.2596  0.2652  0.2527
  0.2321  0.2321  0.2250  0.1938  0.2118  0.2118  0.1985  0.2002  0.2091

  free energy =  -0.197082919625E+04  energy without entropy=  -0.197103841733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3970: real time    0.1066
    SETDIJ:  cpu time    0.3326: real time    0.0838
     EDDAV:  cpu time  123.1036: real time   31.1136
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6225: real time    0.4057
    MIXING:  cpu time    0.1492: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  125.6220: real time   31.7514

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1376320E-05  (-0.6733670E-03)
 number of electron    3072.0000590 magnetization 
 augmentation part      927.8849712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4573
  1.5701  1.5701  1.1482  1.1482  0.9707  0.7799  0.7799  0.6837  0.6837  0.6233
  0.6233  0.5173  0.3922  0.3234  0.0903  0.1217  0.1217  0.2786  0.2724  0.2606
  0.2606  0.1599  0.1599  0.1565  0.2054  0.2054  0.1827  0.2218  0.2218  0.2295
  0.1967  0.2192  0.2101  0.2101  0.2078

  free energy =  -0.197082919488E+04  energy without entropy=  -0.197103808867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4129: real time    0.1078
    SETDIJ:  cpu time    0.3259: real time    0.0815
     EDDAV:  cpu time  117.2720: real time   29.6524
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  118.0271: real time   29.8458

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1443323E-04  (-0.9627072E-04)
 number of electron    3072.0000590 magnetization 
 augmentation part      927.8849712 magnetization 

  free energy =  -0.197082920931E+04  energy without entropy=  -0.197103812873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6170: real time    0.4043
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6482: real time    2.1658
    FORCOR:  cpu time    1.0629: real time    0.2638
    FORHAR:  cpu time    0.6069: real time    0.1517
    MIXING:  cpu time    0.1208: real time    0.0302
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.82920931 eV

  energy  without entropy=    -1971.03812873  energy(sigma->0) =    -1970.89884912
 
 d Force = 0.8328051E-02[-0.117E+00, 0.134E+00]  d Energy = 0.9473025E-02-0.114E-02
 d Force = 0.1302323E+02[ 0.162E+01, 0.244E+02]  d Ewald  = 0.1302340E+02-0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0576: real time    0.2724


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.829209  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.460009 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5306: real time   10.9531
    FEWALD:  cpu time    0.1575: real time    0.0379
    ORTHCH:  cpu time   14.1179: real time    3.5313
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  571.2522: real time  145.5638


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8627: real time    0.2175
    SETDIJ:  cpu time    0.7971: real time    0.1995
     EDDAV:  cpu time  135.9004: real time   34.3094
       DOS:  cpu time    0.5114: real time    0.1280
    CHARGE:  cpu time    1.5859: real time    0.3965
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  139.7051: real time   35.2629

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.6596793E-02  (-0.2114745E-01)
 number of electron    3072.0000691 magnetization 
 augmentation part      927.8714396 magnetization 

  free energy =  -0.197082259808E+04  energy without entropy=  -0.197102537590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4096: real time    0.1078
    SETDIJ:  cpu time    0.3299: real time    0.0830
     EDDAV:  cpu time  125.7992: real time   31.7843
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6464: real time    0.4118
    MIXING:  cpu time    0.1289: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  128.3307: real time   32.4233

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2083787E-01  (-0.2135758E-01)
 number of electron    3072.0000692 magnetization 
 augmentation part      927.8746653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4542
  1.6074  1.6074  1.1676  1.1676  0.9560  0.7989  0.7989  0.6890  0.6890  0.6094
  0.5630  0.5630  0.4529  0.3677  0.3677  0.0902  0.1224  0.1224  0.1562  0.1562
  0.1572  0.2752  0.2640  0.2640  0.2026  0.2026  0.1838  0.2430  0.2430  0.1989
  0.2201  0.2201  0.2247  0.2181  0.2181  0.2080  0.2080

  free energy =  -0.197084343596E+04  energy without entropy=  -0.197104685387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3931: real time    0.1051
    SETDIJ:  cpu time    0.3277: real time    0.0822
     EDDAV:  cpu time  126.1322: real time   31.8717
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6225: real time    0.4057
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  128.6274: real time   32.5028

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1749999E-03  (-0.7870656E-03)
 number of electron    3072.0000691 magnetization 
 augmentation part      927.8743850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4602
  1.6544  1.6544  1.1872  1.1872  0.9537  0.8994  0.8994  0.6740  0.6740  0.5947
  0.5947  0.6272  0.4526  0.3978  0.3978  0.0897  0.1219  0.1219  0.1569  0.1569
  0.1555  0.2742  0.2742  0.2736  0.2036  0.2036  0.2503  0.1811  0.2439  0.2327
  0.2181  0.2181  0.1990  0.2178  0.2178  0.2066  0.2119  0.2119

  free energy =  -0.197084326096E+04  energy without entropy=  -0.197104625305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3894: real time    0.1044
    SETDIJ:  cpu time    0.3573: real time    0.0884
     EDDAV:  cpu time  124.5809: real time   31.4775
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6296: real time    0.4075
    MIXING:  cpu time    0.1369: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  127.1111: real time   32.1164

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.7244933E-05  (-0.1178012E-03)
 number of electron    3072.0000691 magnetization 
 augmentation part      927.8784350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4584
  1.6649  1.6649  1.2084  1.2084  0.9710  0.9133  0.9133  0.6700  0.6700  0.6078
  0.6078  0.6255  0.4512  0.4031  0.4031  0.0898  0.1213  0.1213  0.2797  0.2797
  0.1495  0.1561  0.1561  0.2767  0.2606  0.2606  0.2466  0.1790  0.2037  0.2037
  0.1960  0.2157  0.2157  0.2194  0.2194  0.2208  0.2054  0.2061  0.2102

  free energy =  -0.197084326820E+04  energy without entropy=  -0.197104648375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4179: real time    0.1091
    SETDIJ:  cpu time    0.3314: real time    0.0833
     EDDAV:  cpu time   81.5611: real time   20.7159
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.3273: real time   20.9126

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.3881374E-04  (-0.2659417E-04)
 number of electron    3072.0000691 magnetization 
 augmentation part      927.8784350 magnetization 

  free energy =  -0.197084322939E+04  energy without entropy=  -0.197104637856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6056: real time    0.4008
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6445: real time    2.1622
    FORCOR:  cpu time    1.0503: real time    0.2627
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1471: real time    0.0368
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.84322939 eV

  energy  without entropy=    -1971.04637856  energy(sigma->0) =    -1970.91094578
 
 d Force = 0.1351784E-01[-0.112E+00, 0.139E+00]  d Energy = 0.1402008E-01-0.502E-03
 d Force = 0.1220013E+02[ 0.774E+00, 0.236E+02]  d Ewald  = 0.1220051E+02-0.376E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0892: real time    0.2830


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0315: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.843229  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.474029 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2522: real time   10.8843
    FEWALD:  cpu time    0.1487: real time    0.0376
    ORTHCH:  cpu time   13.7605: real time    3.4428
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  672.8986: real time  171.2672


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5846: real time    0.3978
    SETDIJ:  cpu time    1.1916: real time    0.2982
     EDDAV:  cpu time  134.6604: real time   34.1024
       DOS:  cpu time    0.0032: real time    0.0034
    CHARGE:  cpu time    1.5518: real time    0.3930
    MIXING:  cpu time    0.0471: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  139.0391: real time   35.2067

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7538122E-02  (-0.2557380E-01)
 number of electron    3072.0000641 magnetization 
 augmentation part      927.8831469 magnetization 

  free energy =  -0.197083573008E+04  energy without entropy=  -0.197103329180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4189: real time    0.1080
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  127.0052: real time   32.0869
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6147: real time    0.4037
    MIXING:  cpu time    0.1256: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  129.5102: real time   32.7164

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3020957E-01  (-0.2664433E-01)
 number of electron    3072.0000641 magnetization 
 augmentation part      927.8751874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4405
  1.4374  1.4374  1.1302  1.1302  0.8611  0.8611  0.6825  0.6825  0.7392  0.5568
  0.5568  0.4343  0.4088  0.4088  0.3476  0.0951  0.1243  0.1422  0.1422  0.2698
  0.2698  0.1519  0.1635  0.2471  0.2471  0.2034  0.2034  0.1910  0.1946  0.2346
  0.2243  0.2243  0.2153  0.2153  0.2052  0.2175

  free energy =  -0.197086593965E+04  energy without entropy=  -0.197106104965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1081
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time  125.1448: real time   31.6208
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6228: real time    0.4058
    MIXING:  cpu time    0.1289: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.6453: real time   32.2531

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6642324E-02  (-0.3963156E-02)
 number of electron    3072.0000641 magnetization 
 augmentation part      927.8772307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4420
  1.4368  1.4368  1.1302  1.1302  0.8681  0.8681  0.6938  0.6938  0.7476  0.6048
  0.6048  0.4442  0.4442  0.4203  0.4203  0.0947  0.1123  0.1425  0.1425  0.1521
  0.1636  0.2632  0.2632  0.2628  0.2444  0.2444  0.2425  0.2054  0.2054  0.1873
  0.2226  0.2226  0.1943  0.2018  0.2068  0.2186  0.2186

  free energy =  -0.197085929732E+04  energy without entropy=  -0.197105629296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4013: real time    0.1051
    SETDIJ:  cpu time    0.3315: real time    0.0834
     EDDAV:  cpu time  142.0514: real time   35.8576
       DOS:  cpu time    0.0181: real time    0.0047
    CHARGE:  cpu time    1.6177: real time    0.4047
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  144.5519: real time   36.4885

 eigenvalue-minimisations  :  5824
 total energy-change (2. order) :-0.2214558E-03  (-0.4248154E-03)
 number of electron    3072.0000641 magnetization 
 augmentation part      927.8766267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  1.4396  1.4396  1.1284  1.1284  0.9142  0.9142  0.6842  0.6842  0.7425  0.6300
  0.6300  0.4842  0.4842  0.4290  0.4290  0.0946  0.1112  0.1409  0.1409  0.1508
  0.1597  0.2652  0.2652  0.2633  0.2195  0.2195  0.2407  0.2407  0.2433  0.1917
  0.1917  0.1869  0.1948  0.2220  0.2220  0.2067  0.2167  0.2177

  free energy =  -0.197085951878E+04  energy without entropy=  -0.197105643484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4101: real time    0.1066
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  111.9564: real time   28.3204
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  112.7111: real time   28.5134

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.4806294E-04  (-0.7704136E-04)
 number of electron    3072.0000641 magnetization 
 augmentation part      927.8766267 magnetization 

  free energy =  -0.197085947072E+04  energy without entropy=  -0.197105655990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6137: real time    0.4036
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6756: real time    2.1691
    FORCOR:  cpu time    1.0824: real time    0.2715
    FORHAR:  cpu time    0.6077: real time    0.1519
    MIXING:  cpu time    0.1341: real time    0.0335
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.85947072 eV

  energy  without entropy=    -1971.05655990  energy(sigma->0) =    -1970.92516711
 
 d Force = 0.1535862E-01[-0.111E+00, 0.142E+00]  d Energy = 0.1624133E-01-0.883E-03
 d Force = 0.1120383E+02[-0.244E+00, 0.227E+02]  d Ewald  = 0.1120429E+02-0.463E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1184: real time    0.2931


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0200: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.859471  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.490270 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5969: real time   10.9815
    FEWALD:  cpu time    0.1516: real time    0.0385
    ORTHCH:  cpu time   13.8887: real time    3.4732
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  720.3942: real time  183.2726


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6994: real time    0.1767
    SETDIJ:  cpu time    1.1414: real time    0.2857
     EDDAV:  cpu time  134.8906: real time   34.1468
       DOS:  cpu time    0.4840: real time    0.1186
    CHARGE:  cpu time    1.5831: real time    0.3959
    MIXING:  cpu time    0.0481: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  138.8492: real time   35.1366

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7908486E-02  (-0.2475657E-01)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.8765683 magnetization 

  free energy =  -0.197085161029E+04  energy without entropy=  -0.197104157044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4369: real time    0.1164
    SETDIJ:  cpu time    0.3268: real time    0.0819
     EDDAV:  cpu time  127.0669: real time   32.1046
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6288: real time    0.4074
    MIXING:  cpu time    0.1431: real time    0.0368
    --------------------------------------------
      LOOP:  cpu time  129.6177: real time   32.7514

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2238521E-01  (-0.2286490E-01)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.8673410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4228
  1.4643  1.1371  1.1371  0.8299  0.8299  0.7415  0.7415  0.6325  0.6325  0.6506
  0.4637  0.4637  0.4560  0.2897  0.2897  0.1035  0.1151  0.1407  0.1407  0.2856
  0.1613  0.2752  0.2582  0.2582  0.1814  0.1886  0.1886  0.1984  0.1984  0.2271
  0.2271  0.2388  0.2232  0.2149  0.2124

  free energy =  -0.197087399550E+04  energy without entropy=  -0.197106527480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3991: real time    0.1056
    SETDIJ:  cpu time    0.3458: real time    0.0852
     EDDAV:  cpu time  130.0323: real time   32.8458
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6083: real time    0.4038
    MIXING:  cpu time    0.1262: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time  132.5291: real time   33.4750

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1050224E-03  (-0.7994150E-03)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.8687594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  1.4641  1.1437  1.1437  0.8186  0.8186  0.7454  0.7454  0.6568  0.6568  0.6912
  0.4793  0.4793  0.4882  0.3789  0.1033  0.2978  0.2978  0.1151  0.1414  0.1414
  0.2841  0.1584  0.2586  0.2586  0.2349  0.2349  0.2384  0.1808  0.1928  0.1928
  0.1915  0.1915  0.2235  0.2140  0.2087  0.2087

  free energy =  -0.197087389048E+04  energy without entropy=  -0.197106454795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4261: real time    0.1131
    SETDIJ:  cpu time    0.3293: real time    0.0827
     EDDAV:  cpu time  121.6936: real time   30.7587
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6204: real time    0.4069
    MIXING:  cpu time    0.1271: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  124.2139: real time   31.3970

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3794965E-05  (-0.1071938E-03)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.8680864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4252
  1.4688  1.1599  1.1599  0.8436  0.8436  0.6831  0.6831  0.7407  0.7407  0.7031
  0.5163  0.5163  0.4789  0.3913  0.2783  0.2783  0.2959  0.2959  0.1047  0.1150
  0.1150  0.2683  0.1445  0.2489  0.2489  0.1580  0.2390  0.1809  0.1889  0.1889
  0.1890  0.1930  0.2240  0.2037  0.2157  0.2157  0.2107

  free energy =  -0.197087389428E+04  energy without entropy=  -0.197106450434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4112: real time    0.1064
    SETDIJ:  cpu time    0.3346: real time    0.0844
     EDDAV:  cpu time   80.5953: real time   20.4687
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   81.3592: real time   20.6636

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4037097E-04  (-0.2474912E-04)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.8680864 magnetization 

  free energy =  -0.197087385391E+04  energy without entropy=  -0.197106454360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5994: real time    0.4001
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6521: real time    2.1632
    FORCOR:  cpu time    1.0320: real time    0.2612
    FORHAR:  cpu time    0.6176: real time    0.1516
    MIXING:  cpu time    0.1313: real time    0.0328
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.87385391 eV

  energy  without entropy=    -1971.06454360  energy(sigma->0) =    -1970.93741714
 
 d Force = 0.1350606E-01[-0.114E+00, 0.141E+00]  d Energy = 0.1438319E-01-0.877E-03
 d Force = 0.1005922E+02[-0.141E+01, 0.215E+02]  d Ewald  = 0.1005959E+02-0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0650: real time    0.2753


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0319: real time    0.0110

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.873854  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.504654 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7165: real time   10.9494
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.0368: real time    3.5081
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time  674.2499: real time  171.6362


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2892: real time    0.3256
    SETDIJ:  cpu time    1.1318: real time    0.2826
     EDDAV:  cpu time  123.8582: real time   31.3130
       DOS:  cpu time    0.7610: real time    0.2228
    CHARGE:  cpu time    1.5670: real time    0.3941
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  128.6571: real time   32.5506

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1157050E-01  (-0.2080184E-01)
 number of electron    3072.0000108 magnetization 
 augmentation part      927.8577095 magnetization 

  free energy =  -0.197086232378E+04  energy without entropy=  -0.197104748649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4130: real time    0.1078
    SETDIJ:  cpu time    0.3289: real time    0.0825
     EDDAV:  cpu time  125.7728: real time   31.7804
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6281: real time    0.4071
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.2975: real time   32.4166

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2069769E-01  (-0.2086702E-01)
 number of electron    3072.0000108 magnetization 
 augmentation part      927.8618100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4288
  1.4864  1.1870  1.1870  0.9230  0.9230  0.7262  0.7262  0.7495  0.7495  0.7219
  0.5487  0.5487  0.4836  0.3834  0.3834  0.2954  0.2954  0.1068  0.1068  0.1160
  0.3107  0.1453  0.1574  0.2600  0.2509  0.2509  0.2497  0.1787  0.1787  0.1903
  0.1903  0.2364  0.1928  0.1970  0.2191  0.2149  0.2112  0.2112  0.2282

  free energy =  -0.197088302147E+04  energy without entropy=  -0.197106750693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1064
    SETDIJ:  cpu time    0.3302: real time    0.0833
     EDDAV:  cpu time  127.4330: real time   32.1952
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6366: real time    0.4092
    MIXING:  cpu time    0.1486: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  129.9722: real time   32.8354

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2848942E-03  (-0.7463146E-03)
 number of electron    3072.0000108 magnetization 
 augmentation part      927.8609383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4149
  1.1007  1.1007  0.9498  0.9498  0.9278  0.9278  0.6412  0.6412  0.6080  0.6080
  0.5213  0.4145  0.3916  0.3916  0.3152  0.3152  0.1087  0.1162  0.1245  0.2890
  0.2621  0.1499  0.1638  0.1681  0.2388  0.2285  0.2285  0.1843  0.2183  0.2183
  0.2116  0.2116  0.2011  0.1974  0.1974

  free energy =  -0.197088273657E+04  energy without entropy=  -0.197106777310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3998: real time    0.1041
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  120.6202: real time   30.4902
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6193: real time    0.4049
    MIXING:  cpu time    0.1225: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  123.1069: real time   31.1164

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.5224743E-04  (-0.1160739E-03)
 number of electron    3072.0000108 magnetization 
 augmentation part      927.8634210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4155
  1.1054  1.1054  0.9513  0.9513  0.9753  0.9753  0.6678  0.6678  0.6176  0.6176
  0.4800  0.4800  0.3833  0.3833  0.3173  0.3173  0.1101  0.1169  0.1240  0.2738
  0.2738  0.1430  0.1535  0.2564  0.1738  0.1806  0.2383  0.2288  0.2288  0.2143
  0.2143  0.2178  0.2138  0.1995  0.1995  0.2004

  free energy =  -0.197088278882E+04  energy without entropy=  -0.197106734040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4162: real time    0.1093
    SETDIJ:  cpu time    0.3344: real time    0.0845
     EDDAV:  cpu time   81.9453: real time   20.8097
       DOS:  cpu time    0.0163: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   82.7116: real time   21.0074

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.3975409E-04  (-0.2875110E-04)
 number of electron    3072.0000108 magnetization 
 augmentation part      927.8634210 magnetization 

  free energy =  -0.197088274907E+04  energy without entropy=  -0.197106742495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6156: real time    0.4040
    FORLOC:  cpu time    0.5527: real time    0.1384
    FORNL :  cpu time    8.6878: real time    2.1727
    FORCOR:  cpu time    1.0500: real time    0.2625
    FORHAR:  cpu time    0.6102: real time    0.1527
    MIXING:  cpu time    0.1249: real time    0.0312
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.88274907 eV

  energy  without entropy=    -1971.06742495  energy(sigma->0) =    -1970.94430769
 
 d Force = 0.8356189E-02[-0.119E+00, 0.136E+00]  d Energy = 0.8895160E-02-0.539E-03
 d Force = 0.8784347E+01[-0.269E+01, 0.203E+02]  d Ewald  = 0.8784604E+01-0.257E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0841: real time    0.2816


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0235: real time    0.0083

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.882749  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.513549 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4903: real time   10.9138
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   13.7051: real time    3.4273
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  659.6335: real time  167.9619


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7152: real time    0.1807
    SETDIJ:  cpu time    0.8277: real time    0.2071
     EDDAV:  cpu time  128.2282: real time   32.4443
       DOS:  cpu time    0.6869: real time    0.1705
    CHARGE:  cpu time    1.5653: real time    0.3914
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  132.0737: real time   33.4067

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1857096E-01  (-0.1911580E-01)
 number of electron    3071.9999963 magnetization 
 augmentation part      927.8653101 magnetization 

  free energy =  -0.197086421786E+04  energy without entropy=  -0.197104377548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4185: real time    0.1105
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  127.3147: real time   32.1649
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6269: real time    0.4074
    MIXING:  cpu time    0.1285: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  129.8309: real time   32.8016

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1960917E-01  (-0.1986477E-01)
 number of electron    3071.9999964 magnetization 
 augmentation part      927.8582364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4160
  1.1116  1.1116  0.9644  0.9644  0.9834  0.9834  0.6989  0.6989  0.6248  0.6248
  0.5209  0.5209  0.3961  0.3813  0.3813  0.3250  0.3250  0.1108  0.1108  0.2824
  0.2824  0.1320  0.1320  0.1514  0.2424  0.2424  0.1747  0.1789  0.2362  0.2362
  0.2239  0.2239  0.2164  0.2106  0.2106  0.1947  0.1994  0.1994

  free energy =  -0.197088382703E+04  energy without entropy=  -0.197106298766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1056
    SETDIJ:  cpu time    0.3488: real time    0.0893
     EDDAV:  cpu time  120.1291: real time   30.3651
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6187: real time    0.4047
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  122.6627: real time   31.0036

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1829219E-03  (-0.6342687E-03)
 number of electron    3071.9999962 magnetization 
 augmentation part      927.8556556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4191
  1.1283  1.1283  0.9890  0.9890  0.9171  0.9171  0.7053  0.7053  0.6744  0.6744
  0.6044  0.5215  0.5215  0.3990  0.3508  0.3508  0.3172  0.3172  0.1115  0.1100
  0.2795  0.1273  0.1338  0.2600  0.2600  0.1543  0.1685  0.2335  0.2335  0.2267
  0.2267  0.1838  0.1931  0.1931  0.2134  0.2134  0.2095  0.1996  0.2027

  free energy =  -0.197088364411E+04  energy without entropy=  -0.197106330266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4023: real time    0.1045
    SETDIJ:  cpu time    0.3300: real time    0.0828
     EDDAV:  cpu time  119.0769: real time   30.1043
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.8259: real time   30.2959

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2710742E-04  (-0.8867023E-04)
 number of electron    3071.9999962 magnetization 
 augmentation part      927.8556556 magnetization 

  free energy =  -0.197088367122E+04  energy without entropy=  -0.197106323832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6125: real time    0.4032
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6422: real time    2.1613
    FORCOR:  cpu time    1.0463: real time    0.2616
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1475: real time    0.0369
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.88367122 eV

  energy  without entropy=    -1971.06323832  energy(sigma->0) =    -1970.94352692
 
 d Force = 0.7243181E-03[-0.127E+00, 0.128E+00]  d Energy = 0.9221516E-03-0.198E-03
 d Force = 0.7397990E+01[-0.408E+01, 0.189E+02]  d Ewald  = 0.7398046E+01-0.561E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0841: real time    0.2819


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0144: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.883671  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.514471 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7788: real time   10.9486
    FEWALD:  cpu time    0.1494: real time    0.0379
    ORTHCH:  cpu time   13.6855: real time    3.4225
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  571.8387: real time  145.6462


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7266: real time    0.1843
    SETDIJ:  cpu time    1.2810: real time    0.3204
     EDDAV:  cpu time  127.0324: real time   32.1222
       DOS:  cpu time    0.4951: real time    0.1222
    CHARGE:  cpu time    1.5801: real time    0.3951
    MIXING:  cpu time    0.0449: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  131.1623: real time   33.1561

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2783000E-01  (-0.1809944E-01)
 number of electron    3072.0000086 magnetization 
 augmentation part      927.8509189 magnetization 

  free energy =  -0.197085581411E+04  energy without entropy=  -0.197103169448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4157: real time    0.1086
    SETDIJ:  cpu time    0.3282: real time    0.0821
     EDDAV:  cpu time  127.3426: real time   32.1726
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6254: real time    0.4091
    MIXING:  cpu time    0.1261: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  129.8526: real time   32.8069

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2008448E-01  (-0.1930239E-01)
 number of electron    3072.0000086 magnetization 
 augmentation part      927.8509323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4043
  1.1053  1.1053  0.9930  0.9930  0.8183  0.8183  0.6533  0.6533  0.5598  0.5598
  0.5421  0.4327  0.3329  0.3329  0.3404  0.3404  0.2867  0.2867  0.1112  0.1140
  0.1328  0.1468  0.1468  0.2447  0.2447  0.1709  0.2289  0.2289  0.2256  0.1885
  0.1885  0.1971  0.1971  0.2081  0.2161  0.2116

  free energy =  -0.197087589859E+04  energy without entropy=  -0.197104994753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4103: real time    0.1071
    SETDIJ:  cpu time    0.3288: real time    0.0816
     EDDAV:  cpu time  123.2673: real time   31.1531
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6180: real time    0.4046
    MIXING:  cpu time    0.1285: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  125.7731: real time   31.7832

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1700497E-02  (-0.1489875E-02)
 number of electron    3072.0000086 magnetization 
 augmentation part      927.8523249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4102
  1.1170  1.1170  0.9901  0.9901  0.8500  0.8500  0.7244  0.7244  0.6472  0.5573
  0.4197  0.4197  0.4261  0.3636  0.3498  0.3498  0.3230  0.1117  0.1140  0.2918
  0.2918  0.1343  0.1473  0.1473  0.1728  0.1728  0.2446  0.2307  0.2307  0.2350
  0.2222  0.1888  0.1970  0.1970  0.2139  0.2074  0.2058

  free energy =  -0.197087419810E+04  energy without entropy=  -0.197104988454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3960: real time    0.1041
    SETDIJ:  cpu time    0.3306: real time    0.0831
     EDDAV:  cpu time  128.6420: real time   32.4922
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6290: real time    0.4076
    MIXING:  cpu time    0.1281: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  131.1405: real time   33.1236

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1015771E-03  (-0.1960479E-03)
 number of electron    3072.0000086 magnetization 
 augmentation part      927.8529699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4131
  1.1245  1.1245  1.0102  1.0102  0.9073  0.9073  0.7670  0.7670  0.6503  0.5594
  0.4688  0.4688  0.4061  0.3423  0.3423  0.3600  0.1022  0.3013  0.3013  0.3129
  0.1144  0.1319  0.1453  0.1453  0.1638  0.1778  0.1778  0.2524  0.2323  0.2323
  0.2354  0.1963  0.1963  0.2218  0.2136  0.2136  0.2071  0.2052

  free energy =  -0.197087429967E+04  energy without entropy=  -0.197104990151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4010: real time    0.1039
    SETDIJ:  cpu time    0.3324: real time    0.0837
     EDDAV:  cpu time   85.4637: real time   21.6868
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   86.2164: real time   21.8787

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4778203E-04  (-0.4114192E-04)
 number of electron    3072.0000086 magnetization 
 augmentation part      927.8529699 magnetization 

  free energy =  -0.197087425189E+04  energy without entropy=  -0.197104985747E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6018: real time    0.4005
    FORLOC:  cpu time    0.5482: real time    0.1370
    FORNL :  cpu time    8.6406: real time    2.1615
    FORCOR:  cpu time    1.0817: real time    0.2731
    FORHAR:  cpu time    0.6082: real time    0.1521
    MIXING:  cpu time    0.1350: real time    0.0338
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.87425189 eV

  energy  without entropy=    -1971.04985747  energy(sigma->0) =    -1970.93278708
 
 d Force =-0.9417164E-02[-0.138E+00, 0.119E+00]  d Energy =-0.9419325E-02 0.216E-05
 d Force = 0.5935740E+01[-0.554E+01, 0.174E+02]  d Ewald  = 0.5935557E+01 0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0599: real time    0.2729


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0348: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.874252  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.505052 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3634: real time   10.8888
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.9525: real time    3.4923
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  670.8233: real time  170.7463


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8067: real time    0.2037
    SETDIJ:  cpu time    1.2866: real time    0.3218
     EDDAV:  cpu time  131.2750: real time   33.2033
       DOS:  cpu time    0.7455: real time    0.2108
    CHARGE:  cpu time    1.5641: real time    0.3934
    MIXING:  cpu time    0.0481: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  135.7284: real time   34.3458

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4093066E-01  (-0.1890775E-01)
 number of electron    3072.0000396 magnetization 
 augmentation part      927.8535428 magnetization 

  free energy =  -0.197083336901E+04  energy without entropy=  -0.197100662415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3986: real time    0.1068
    SETDIJ:  cpu time    0.3366: real time    0.0851
     EDDAV:  cpu time  123.9890: real time   31.3372
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6206: real time    0.4052
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  126.5114: real time   31.9760

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2022656E-01  (-0.2046838E-01)
 number of electron    3072.0000397 magnetization 
 augmentation part      927.8490926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4059
  1.0313  1.0313  0.9503  0.9503  0.8769  0.8769  0.6940  0.6940  0.6436  0.4557
  0.4557  0.4330  0.3711  0.3711  0.3211  0.3211  0.1175  0.1255  0.2671  0.2671
  0.1434  0.1553  0.1553  0.1741  0.1741  0.2431  0.2337  0.2337  0.1826  0.1987
  0.1987  0.2000  0.2234  0.2234  0.2121

  free energy =  -0.197085359557E+04  energy without entropy=  -0.197102795874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1046
    SETDIJ:  cpu time    0.3308: real time    0.0833
     EDDAV:  cpu time  123.7182: real time   31.2635
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6359: real time    0.4090
    MIXING:  cpu time    0.1246: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  126.2291: real time   31.8964

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3689465E-03  (-0.8494191E-03)
 number of electron    3072.0000396 magnetization 
 augmentation part      927.8481906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4067
  1.0233  1.0233  0.9592  0.9592  0.8862  0.8862  0.7223  0.7223  0.6321  0.4514
  0.4514  0.4682  0.4682  0.3793  0.3082  0.3082  0.1129  0.2818  0.2818  0.1255
  0.2821  0.1449  0.1449  0.2393  0.2393  0.1561  0.1702  0.1702  0.2275  0.2275
  0.2168  0.2038  0.2038  0.2008  0.1868  0.1754

  free energy =  -0.197085322662E+04  energy without entropy=  -0.197102660829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4085: real time    0.1067
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  123.2751: real time   31.1498
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6295: real time    0.4075
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  125.7846: real time   31.7819

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.8287781E-05  (-0.1347959E-03)
 number of electron    3072.0000396 magnetization 
 augmentation part      927.8473954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4088
  1.0343  1.0343  0.9172  0.9172  0.9720  0.9720  0.7312  0.6766  0.6766  0.6599
  0.4397  0.4397  0.4507  0.3788  0.3063  0.3063  0.2987  0.2987  0.1146  0.1250
  0.2660  0.1372  0.1451  0.1467  0.1561  0.1746  0.1746  0.2412  0.2412  0.1866
  0.2019  0.2019  0.2006  0.2307  0.2307  0.2171  0.2235

  free energy =  -0.197085323491E+04  energy without entropy=  -0.197102697301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1057
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   80.6847: real time   20.4963
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   81.4345: real time   20.6882

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4080468E-04  (-0.2471859E-04)
 number of electron    3072.0000396 magnetization 
 augmentation part      927.8473954 magnetization 

  free energy =  -0.197085319411E+04  energy without entropy=  -0.197102688167E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6176: real time    0.4044
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.6375: real time    2.1604
    FORCOR:  cpu time    1.0559: real time    0.2644
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1301: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.85319411 eV

  energy  without entropy=    -1971.02688167  energy(sigma->0) =    -1970.91108996
 
 d Force =-0.2113141E-01[-0.149E+00, 0.107E+00]  d Energy =-0.2105778E-01-0.736E-04
 d Force = 0.4427023E+01[-0.704E+01, 0.159E+02]  d Ewald  = 0.4426619E+01 0.405E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0845: real time    0.2793


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.853194  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.483994 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5890: real time   10.9615
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   14.0241: real time    3.5090
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  663.2778: real time  168.9232


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7467: real time    0.1885
    SETDIJ:  cpu time    1.1896: real time    0.2985
     EDDAV:  cpu time  133.0136: real time   33.6085
       DOS:  cpu time    0.5087: real time    0.1273
    CHARGE:  cpu time    1.5681: real time    0.3930
    MIXING:  cpu time    0.0477: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  137.0749: real time   34.6280

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5313453E-01  (-0.1948342E-01)
 number of electron    3072.0000704 magnetization 
 augmentation part      927.8413149 magnetization 

  free energy =  -0.197080010038E+04  energy without entropy=  -0.197097396635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3900: real time    0.1052
    SETDIJ:  cpu time    0.3465: real time    0.0864
     EDDAV:  cpu time  127.4643: real time   32.2058
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6363: real time    0.4091
    MIXING:  cpu time    0.1389: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  129.9948: real time   32.8456

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2019837E-01  (-0.2064302E-01)
 number of electron    3072.0000704 magnetization 
 augmentation part      927.8347136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4179
  1.1088  1.1088  0.9705  0.9705  0.8977  0.8977  0.8278  0.8278  0.6618  0.6618
  0.6179  0.4292  0.4292  0.4213  0.3890  0.3380  0.3156  0.3156  0.1112  0.1232
  0.2574  0.2574  0.1471  0.1471  0.1466  0.1577  0.1716  0.1716  0.2564  0.1854
  0.2359  0.2359  0.2009  0.2059  0.2059  0.2291  0.2291  0.2202  0.2140

  free energy =  -0.197082029875E+04  energy without entropy=  -0.197099422537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1053
    SETDIJ:  cpu time    0.3354: real time    0.0848
     EDDAV:  cpu time  120.0380: real time   30.3441
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6152: real time    0.4039
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  122.5559: real time   30.9799

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1309995E-03  (-0.6982557E-03)
 number of electron    3072.0000704 magnetization 
 augmentation part      927.8332518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4070
  0.9965  0.9965  1.0407  1.0407  0.7839  0.7839  0.6885  0.6885  0.7299  0.5478
  0.4293  0.4293  0.4442  0.3767  0.3006  0.3006  0.1130  0.1373  0.1437  0.1437
  0.2410  0.2410  0.1626  0.1710  0.1921  0.1921  0.2430  0.1802  0.2365  0.2286
  0.2201  0.2151  0.2151  0.2036  0.1871

  free energy =  -0.197082016775E+04  energy without entropy=  -0.197099414053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3963: real time    0.1062
    SETDIJ:  cpu time    0.3327: real time    0.0839
     EDDAV:  cpu time  122.0312: real time   30.8375
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6468: real time    0.4118
    MIXING:  cpu time    0.1245: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  124.5480: real time   31.4747

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.6038911E-04  (-0.1045375E-03)
 number of electron    3072.0000704 magnetization 
 augmentation part      927.8345676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4056
  1.0605  1.0605  0.9832  0.9832  0.7984  0.7984  0.7903  0.6787  0.6787  0.5627
  0.4429  0.4429  0.4025  0.3611  0.3611  0.1131  0.2896  0.1320  0.1455  0.1455
  0.2394  0.2394  0.2614  0.1600  0.1648  0.1915  0.1915  0.1814  0.2413  0.2019
  0.2264  0.2264  0.2237  0.2196  0.2153  0.1865

  free energy =  -0.197082022814E+04  energy without entropy=  -0.197099402142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4024: real time    0.1044
    SETDIJ:  cpu time    0.3306: real time    0.0830
     EDDAV:  cpu time   83.0349: real time   21.0836
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.7845: real time   21.2753

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4752830E-04  (-0.3029730E-04)
 number of electron    3072.0000704 magnetization 
 augmentation part      927.8345676 magnetization 

  free energy =  -0.197082018061E+04  energy without entropy=  -0.197099417103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6077: real time    0.4020
    FORLOC:  cpu time    0.5505: real time    0.1377
    FORNL :  cpu time    8.6401: real time    2.1609
    FORCOR:  cpu time    1.0570: real time    0.2646
    FORHAR:  cpu time    0.6067: real time    0.1518
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.82018061 eV

  energy  without entropy=    -1970.99417103  energy(sigma->0) =    -1970.87817742
 
 d Force =-0.3295208E-01[-0.161E+00, 0.947E-01]  d Energy =-0.3301350E-01 0.614E-04
 d Force = 0.2926146E+01[-0.851E+01, 0.144E+02]  d Ewald  = 0.2925421E+01 0.725E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0491: real time    0.2720


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.820181  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.450980 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6363: real time   10.9423
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   13.6788: real time    3.4216
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  664.8756: real time  169.2374


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7152: real time    0.1808
    SETDIJ:  cpu time    1.3358: real time    0.3341
     EDDAV:  cpu time  126.9714: real time   32.0948
       DOS:  cpu time    0.0353: real time    0.0089
    CHARGE:  cpu time    1.5786: real time    0.3948
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  130.6854: real time   33.0257

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6600358E-01  (-0.2121984E-01)
 number of electron    3072.0000907 magnetization 
 augmentation part      927.8184829 magnetization 

  free energy =  -0.197075422456E+04  energy without entropy=  -0.197093084859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4147: real time    0.1082
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  125.6435: real time   31.7473
       DOS:  cpu time    0.0184: real time    0.0047
    CHARGE:  cpu time    1.6193: real time    0.4049
    MIXING:  cpu time    0.1351: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  128.1584: real time   32.3809

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2163266E-01  (-0.2193387E-01)
 number of electron    3072.0000907 magnetization 
 augmentation part      927.8221598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4153
  1.2425  1.0417  1.0417  0.9673  0.9673  0.8168  0.8168  0.6601  0.6601  0.6733
  0.5152  0.5152  0.4012  0.4012  0.3814  0.1120  0.1191  0.2463  0.2463  0.2746
  0.2746  0.1393  0.1456  0.2491  0.2491  0.1596  0.1619  0.1681  0.1905  0.1905
  0.2462  0.1951  0.2001  0.2300  0.2300  0.2246  0.2122  0.2162

  free energy =  -0.197077585722E+04  energy without entropy=  -0.197095183129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4082: real time    0.1061
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  123.3992: real time   31.1817
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6266: real time    0.4079
    MIXING:  cpu time    0.1294: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  125.9048: real time   31.8151

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1646508E-03  (-0.7396545E-03)
 number of electron    3072.0000907 magnetization 
 augmentation part      927.8272114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4186
  1.2399  0.9649  0.9649  1.0136  1.0136  0.9122  0.9122  0.6563  0.6563  0.7014
  0.5234  0.5234  0.4321  0.4321  0.3957  0.3657  0.2507  0.2507  0.1108  0.1190
  0.2702  0.2616  0.2616  0.1365  0.1440  0.1483  0.1565  0.1643  0.1957  0.1957
  0.2454  0.1971  0.2028  0.2346  0.2285  0.2239  0.2171  0.2139  0.1881

  free energy =  -0.197077569257E+04  energy without entropy=  -0.197095264502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4092: real time    0.1044
    SETDIJ:  cpu time    0.3358: real time    0.0849
     EDDAV:  cpu time  121.9242: real time   30.8199
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6135: real time    0.4041
    MIXING:  cpu time    0.1445: real time    0.0367
    --------------------------------------------
      LOOP:  cpu time  124.4454: real time   31.4546

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2555887E-04  (-0.1211819E-03)
 number of electron    3072.0000907 magnetization 
 augmentation part      927.8262381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  0.9989  0.9989  0.9800  0.9800  0.8528  0.8528  0.7169  0.7169  0.7385  0.4760
  0.4760  0.3905  0.3905  0.4016  0.3056  0.3056  0.1088  0.1261  0.1287  0.1495
  0.1495  0.2447  0.2447  0.2571  0.2510  0.1660  0.1865  0.1865  0.1928  0.1928
  0.2323  0.2245  0.2245  0.2101  0.1978

  free energy =  -0.197077571813E+04  energy without entropy=  -0.197095211197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4208: real time    0.1088
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time   86.8388: real time   22.0370
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   87.6050: real time   22.2319

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3856100E-04  (-0.3191148E-04)
 number of electron    3072.0000907 magnetization 
 augmentation part      927.8262381 magnetization 

  free energy =  -0.197077567957E+04  energy without entropy=  -0.197095221841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6150: real time    0.4038
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6436: real time    2.1622
    FORCOR:  cpu time    1.0521: real time    0.2630
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1129: real time    0.0302
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.77567957 eV

  energy  without entropy=    -1970.95221841  energy(sigma->0) =    -1970.83452585
 
 d Force =-0.4433637E-01[-0.171E+00, 0.827E-01]  d Energy =-0.4450104E-01 0.165E-03
 d Force = 0.1476348E+01[-0.993E+01, 0.129E+02]  d Ewald  = 0.1475426E+01 0.923E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0390: real time    0.2654


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.775680  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.406479 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3551: real time   10.8969
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   14.0566: real time    3.5156
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  663.7674: real time  168.9828


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2750: real time    0.3210
    SETDIJ:  cpu time    1.2991: real time    0.3255
     EDDAV:  cpu time  133.0415: real time   33.6325
       DOS:  cpu time    0.4931: real time    0.1238
    CHARGE:  cpu time    1.5796: real time    0.3946
    MIXING:  cpu time    0.0465: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  137.7372: real time   34.8098

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.7690482E-01  (-0.2354564E-01)
 number of electron    3072.0000907 magnetization 
 augmentation part      927.8257959 magnetization 

  free energy =  -0.197069881330E+04  energy without entropy=  -0.197087980688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1066
    SETDIJ:  cpu time    0.3297: real time    0.0829
     EDDAV:  cpu time  127.3399: real time   32.1725
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6338: real time    0.4085
    MIXING:  cpu time    0.1298: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  129.8515: real time   32.8073

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2317735E-01  (-0.2358146E-01)
 number of electron    3072.0000907 magnetization 
 augmentation part      927.8252298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4097
  1.0892  1.0001  1.0001  0.8802  0.8802  0.9316  0.6992  0.6992  0.7259  0.4973
  0.4973  0.5615  0.4038  0.4038  0.3460  0.3460  0.1055  0.1265  0.1305  0.1398
  0.2748  0.2635  0.2635  0.1524  0.1622  0.2246  0.2246  0.2523  0.1988  0.1988
  0.2379  0.2324  0.2235  0.2114  0.1869  0.1914  0.1957

  free energy =  -0.197072199065E+04  energy without entropy=  -0.197090337541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3971: real time    0.1082
    SETDIJ:  cpu time    0.3332: real time    0.0820
     EDDAV:  cpu time  131.4372: real time   33.1958
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6236: real time    0.4062
    MIXING:  cpu time    0.1333: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  133.9409: real time   33.8297

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.2487371E-04  (-0.7239370E-03)
 number of electron    3072.0000906 magnetization 
 augmentation part      927.8255658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4147
  1.0249  1.0249  1.0480  0.9812  0.8991  0.8991  0.7208  0.7208  0.7098  0.6722
  0.5111  0.5111  0.4033  0.4033  0.4180  0.3227  0.3086  0.3086  0.1046  0.1270
  0.1270  0.1442  0.2657  0.1525  0.1600  0.2236  0.2236  0.2514  0.2430  0.1877
  0.1877  0.1849  0.2115  0.2115  0.1971  0.2314  0.2247  0.2119

  free energy =  -0.197072196578E+04  energy without entropy=  -0.197090304259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4023: real time    0.1047
    SETDIJ:  cpu time    0.3264: real time    0.0818
     EDDAV:  cpu time  116.4610: real time   29.4480
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  117.2072: real time   29.6388

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.6329501E-06  (-0.9666860E-04)
 number of electron    3072.0000906 magnetization 
 augmentation part      927.8255658 magnetization 

  free energy =  -0.197072196514E+04  energy without entropy=  -0.197090316625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6154: real time    0.4039
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6514: real time    2.1637
    FORCOR:  cpu time    1.0627: real time    0.2666
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1339: real time    0.0335
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.72196514 eV

  energy  without entropy=    -1970.90316625  energy(sigma->0) =    -1970.78236551
 
 d Force =-0.5411428E-01[-0.180E+00, 0.721E-01]  d Energy =-0.5371442E-01-0.400E-03
 d Force = 0.1137618E+00[-0.113E+02, 0.115E+02]  d Ewald  = 0.1126768E+00 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1080: real time    0.2902


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0145: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.721965  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.352765 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5499: real time   10.8915
    FEWALD:  cpu time    0.1499: real time    0.0381
    ORTHCH:  cpu time   14.0755: real time    3.5198
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  586.0758: real time  149.2055


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3727: real time    0.3450
    SETDIJ:  cpu time    0.6539: real time    0.1638
     EDDAV:  cpu time  140.7637: real time   35.5482
       DOS:  cpu time    0.7152: real time    0.1805
    CHARGE:  cpu time    1.5472: real time    0.3888
    MIXING:  cpu time    0.0476: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  145.1027: real time   36.6389

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.8366970E-01  (-0.2599865E-01)
 number of electron    3072.0000603 magnetization 
 augmentation part      927.8343519 magnetization 

  free energy =  -0.197063829608E+04  energy without entropy=  -0.197082541894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4264: real time    0.1116
    SETDIJ:  cpu time    0.3417: real time    0.0870
     EDDAV:  cpu time  125.6009: real time   31.7386
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6317: real time    0.4080
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  128.1702: real time   32.3879

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2403222E-01  (-0.2408588E-01)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.8253819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4029
  1.0767  1.0288  1.0288  0.8572  0.8572  0.7255  0.7255  0.7431  0.6375  0.4492
  0.4492  0.4323  0.4323  0.0998  0.3127  0.3127  0.1287  0.1308  0.2575  0.2575
  0.2740  0.2740  0.1466  0.1575  0.1710  0.1710  0.2553  0.1936  0.2018  0.2047
  0.2130  0.2130  0.2335  0.2276  0.2221

  free energy =  -0.197066232829E+04  energy without entropy=  -0.197084916205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4588: real time    0.1226
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  134.8771: real time   34.0596
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6244: real time    0.4051
    MIXING:  cpu time    0.1234: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  137.4251: real time   34.7038

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.4896345E-03  (-0.1068047E-02)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.8248414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4078
  1.1104  1.0431  1.0431  0.8593  0.8593  0.7429  0.7429  0.7288  0.6454  0.5060
  0.5060  0.5002  0.5002  0.3213  0.3213  0.0982  0.2885  0.2885  0.1236  0.1289
  0.2579  0.2579  0.1486  0.1486  0.2441  0.2441  0.1713  0.1713  0.2272  0.2272
  0.1922  0.1990  0.1990  0.2099  0.2099  0.2159

  free energy =  -0.197066183866E+04  energy without entropy=  -0.197084863835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4101: real time    0.1070
    SETDIJ:  cpu time    0.3329: real time    0.0839
     EDDAV:  cpu time  125.9709: real time   31.8292
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6334: real time    0.4084
    MIXING:  cpu time    0.1261: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time  128.4900: real time   32.4641

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1053879E-04  (-0.1519615E-03)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.8231611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4123
  1.1185  1.0708  1.0708  0.8653  0.8653  0.8258  0.8258  0.7419  0.5559  0.5559
  0.6335  0.5058  0.5058  0.3249  0.3249  0.0982  0.2883  0.2883  0.1271  0.1238
  0.2607  0.2607  0.1486  0.1486  0.2430  0.2430  0.1700  0.1700  0.2302  0.2302
  0.1958  0.1958  0.2097  0.2097  0.2006  0.2006  0.2202

  free energy =  -0.197066184919E+04  energy without entropy=  -0.197084910669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3928: real time    0.1044
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time   87.3551: real time   22.1580
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   88.0922: real time   22.3486

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.5558965E-04  (-0.4082825E-04)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.8231611 magnetization 

  free energy =  -0.197066179361E+04  energy without entropy=  -0.197084862141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6079: real time    0.4021
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6563: real time    2.1649
    FORCOR:  cpu time    1.0473: real time    0.2615
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.66179361 eV

  energy  without entropy=    -1970.84862141  energy(sigma->0) =    -1970.72406954
 
 d Force =-0.6048578E-01[-0.185E+00, 0.637E-01]  d Energy =-0.6017154E-01-0.314E-03
 d Force =-0.1128411E+01[-0.125E+02, 0.102E+02]  d Ewald  =-0.1129572E+01 0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0762: real time    0.2789


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0220: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.661794  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.292593 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.8042: real time   10.9157
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.0993: real time    3.5260
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  694.5370: real time  176.5930


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.9682: real time    0.2438
    SETDIJ:  cpu time    1.1755: real time    0.2942
     EDDAV:  cpu time  134.6651: real time   34.0250
       DOS:  cpu time    0.4370: real time    0.1085
    CHARGE:  cpu time    1.8494: real time    0.4625
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  139.1442: real time   35.1462

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.8498986E-01  (-0.2270038E-01)
 number of electron    3072.0000239 magnetization 
 augmentation part      927.8229109 magnetization 

  free energy =  -0.197057685934E+04  energy without entropy=  -0.197077040885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4392: real time    0.1164
    SETDIJ:  cpu time    0.3334: real time    0.0841
     EDDAV:  cpu time  127.4485: real time   32.1988
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6197: real time    0.4058
    MIXING:  cpu time    0.1297: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  129.9852: real time   32.8433

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2264660E-01  (-0.2254461E-01)
 number of electron    3072.0000240 magnetization 
 augmentation part      927.8239903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4130
  1.1299  1.1299  1.1248  0.9519  0.9519  0.8105  0.8105  0.7469  0.6050  0.6050
  0.6590  0.4488  0.4488  0.3516  0.3516  0.0952  0.3151  0.3151  0.1256  0.1256
  0.1479  0.1479  0.2593  0.2593  0.2590  0.2590  0.1673  0.1673  0.1775  0.2357
  0.2272  0.2272  0.2318  0.1943  0.2160  0.2034  0.2034  0.2097  0.2097

  free energy =  -0.197059950594E+04  energy without entropy=  -0.197079299307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4088: real time    0.1067
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  124.8417: real time   31.5455
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6380: real time    0.4095
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  127.3833: real time   32.1849

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7905553E-03  (-0.1080873E-02)
 number of electron    3072.0000239 magnetization 
 augmentation part      927.8230777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4074
  1.1842  1.0341  1.0341  0.8526  0.8526  0.6642  0.6642  0.6987  0.6765  0.6765
  0.4497  0.4497  0.3776  0.0991  0.3196  0.3196  0.1310  0.2674  0.2674  0.1461
  0.1515  0.1679  0.1679  0.1808  0.2348  0.2348  0.2342  0.2342  0.1951  0.2284
  0.2284  0.2003  0.2080  0.2080  0.2197

  free energy =  -0.197059871539E+04  energy without entropy=  -0.197079198153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4078: real time    0.1060
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time  131.5355: real time   33.2193
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6164: real time    0.4042
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  134.0266: real time   33.8465

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.7889321E-04  (-0.1445225E-03)
 number of electron    3072.0000239 magnetization 
 augmentation part      927.8232179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4088
  1.2101  1.0769  1.0769  0.8616  0.8616  0.7183  0.7183  0.7162  0.6385  0.6385
  0.4674  0.4674  0.3615  0.3229  0.3229  0.0985  0.2805  0.2805  0.1339  0.2635
  0.1432  0.1508  0.1667  0.1667  0.2335  0.2335  0.1807  0.2354  0.2276  0.2276
  0.1920  0.1999  0.1999  0.2088  0.2179  0.2179

  free energy =  -0.197059879428E+04  energy without entropy=  -0.197079216793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4136: real time    0.1077
    SETDIJ:  cpu time    0.3274: real time    0.0821
     EDDAV:  cpu time   83.0299: real time   21.0775
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.7871: real time   21.2713

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3195531E-04  (-0.3625519E-04)
 number of electron    3072.0000239 magnetization 
 augmentation part      927.8232179 magnetization 

  free energy =  -0.197059876232E+04  energy without entropy=  -0.197079239108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6194: real time    0.4049
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.7014: real time    2.1758
    FORCOR:  cpu time    1.0534: real time    0.2649
    FORHAR:  cpu time    0.6099: real time    0.1525
    MIXING:  cpu time    0.1258: real time    0.0314
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.59876232 eV

  energy  without entropy=    -1970.79239108  energy(sigma->0) =    -1970.66330524
 
 d Force =-0.6294460E-01[-0.186E+00, 0.603E-01]  d Energy =-0.6303128E-01 0.867E-04
 d Force =-0.2209170E+01[-0.135E+02, 0.908E+01]  d Ewald  =-0.2210309E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1017: real time    0.2871


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0365: real time    0.0125

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.598762  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.229562 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3467: real time   10.9092
    FEWALD:  cpu time    0.1499: real time    0.0381
    ORTHCH:  cpu time   13.7192: real time    3.4311
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  681.8988: real time  174.9689


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6607: real time    0.1809
    SETDIJ:  cpu time    1.3625: real time    0.3409
     EDDAV:  cpu time  132.4581: real time   33.4787
       DOS:  cpu time    0.7229: real time    0.1880
    CHARGE:  cpu time    1.5888: real time    0.3995
    MIXING:  cpu time    0.0466: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  136.8419: real time   34.6004

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.8154551E-01  (-0.2166815E-01)
 number of electron    3071.9999963 magnetization 
 augmentation part      927.8267025 magnetization 

  free energy =  -0.197051724877E+04  energy without entropy=  -0.197071519646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4112: real time    0.1079
    SETDIJ:  cpu time    0.3279: real time    0.0822
     EDDAV:  cpu time  125.9091: real time   31.8161
       DOS:  cpu time    0.0182: real time    0.0046
    CHARGE:  cpu time    1.6345: real time    0.4087
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  128.4335: real time   32.4527

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2149606E-01  (-0.2175831E-01)
 number of electron    3071.9999964 magnetization 
 augmentation part      927.8231604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4080
  1.2032  1.1298  1.1298  0.8841  0.8841  0.7122  0.7122  0.7329  0.6606  0.6606
  0.4730  0.4730  0.3964  0.3964  0.0981  0.3178  0.3178  0.1229  0.2722  0.2722
  0.1395  0.1528  0.1652  0.1652  0.2508  0.2508  0.1880  0.1880  0.1946  0.1946
  0.2354  0.2259  0.2259  0.2264  0.2063  0.2106  0.2172  0.2172

  free energy =  -0.197053874483E+04  energy without entropy=  -0.197073997167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4186: real time    0.1098
    SETDIJ:  cpu time    0.3258: real time    0.0815
     EDDAV:  cpu time  127.6575: real time   32.2511
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6124: real time    0.4032
    MIXING:  cpu time    0.1365: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  130.1678: real time   32.8841

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7473562E-03  (-0.1166532E-02)
 number of electron    3071.9999964 magnetization 
 augmentation part      927.8230576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4146
  1.1782  1.1782  1.2041  0.8928  0.8928  0.7538  0.7538  0.7216  0.6862  0.6025
  0.6025  0.4747  0.4747  0.3770  0.3770  0.0972  0.3123  0.3123  0.1175  0.2727
  0.2727  0.1360  0.1531  0.1557  0.1728  0.1728  0.2367  0.2367  0.1913  0.1913
  0.2362  0.2328  0.2328  0.2007  0.2007  0.2216  0.2119  0.2166  0.2166

  free energy =  -0.197053799748E+04  energy without entropy=  -0.197073699012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4098: real time    0.1071
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time  130.1623: real time   32.8783
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6382: real time    0.4096
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  132.7034: real time   33.5185

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.7439213E-04  (-0.1589487E-03)
 number of electron    3071.9999964 magnetization 
 augmentation part      927.8236851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4098
  1.1735  1.0758  1.0758  0.8417  0.8417  0.7985  0.7985  0.6411  0.6411  0.5343
  0.4450  0.4450  0.3762  0.3762  0.0959  0.1221  0.2570  0.2570  0.2610  0.2610
  0.2544  0.1481  0.1619  0.1694  0.1694  0.2236  0.2236  0.1900  0.2017  0.2017
  0.2265  0.2112  0.2112  0.2179  0.2142

  free energy =  -0.197053807187E+04  energy without entropy=  -0.197073709084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3909: real time    0.1044
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   90.6636: real time   22.9885
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   91.3984: real time   23.1790

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.3433501E-04  (-0.4346495E-04)
 number of electron    3071.9999964 magnetization 
 augmentation part      927.8236851 magnetization 

  free energy =  -0.197053803753E+04  energy without entropy=  -0.197073722580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6070: real time    0.4018
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.6604: real time    2.1662
    FORCOR:  cpu time    1.0475: real time    0.2615
    FORHAR:  cpu time    0.6054: real time    0.1514
    MIXING:  cpu time    0.1216: real time    0.0304
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.53803753 eV

  energy  without entropy=    -1970.73722580  energy(sigma->0) =    -1970.60443362
 
 d Force =-0.6114423E-01[-0.182E+00, 0.597E-01]  d Energy =-0.6072479E-01-0.419E-03
 d Force =-0.3132361E+01[-0.144E+02, 0.811E+01]  d Ewald  =-0.3133279E+01 0.918E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0682: real time    0.2766


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0144: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.538038  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.168837 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7984: real time   10.9245
    FEWALD:  cpu time    0.1522: real time    0.0387
    ORTHCH:  cpu time   14.0594: real time    3.5184
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  686.7038: real time  174.8034


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3867: real time    0.0989
    SETDIJ:  cpu time    1.2008: real time    0.3003
     EDDAV:  cpu time  132.8308: real time   33.5804
       DOS:  cpu time    0.6269: real time    0.1568
    CHARGE:  cpu time    1.6231: real time    0.4058
    MIXING:  cpu time    0.0461: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  136.7169: real time   34.5546

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7608982E-01  (-0.2262169E-01)
 number of electron    3071.9999764 magnetization 
 augmentation part      927.8271646 magnetization 

  free energy =  -0.197046198205E+04  energy without entropy=  -0.197066688502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4170: real time    0.1090
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  127.3250: real time   32.1666
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6182: real time    0.4052
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.8334: real time   32.7994

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2052937E-01  (-0.2085699E-01)
 number of electron    3071.9999763 magnetization 
 augmentation part      927.8232770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4102
  1.1833  1.0912  1.0912  0.8150  0.8150  0.8476  0.8476  0.6746  0.5928  0.5928
  0.4902  0.4902  0.3984  0.3552  0.3552  0.0962  0.3200  0.1246  0.1479  0.2401
  0.2401  0.2511  0.2511  0.2587  0.1618  0.1688  0.1688  0.1764  0.1896  0.2352
  0.2027  0.2142  0.2142  0.2231  0.2231  0.2187  0.2122

  free energy =  -0.197048251141E+04  energy without entropy=  -0.197068651676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1068
    SETDIJ:  cpu time    0.3326: real time    0.0839
     EDDAV:  cpu time  131.7959: real time   33.2865
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6337: real time    0.4090
    MIXING:  cpu time    0.1282: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  134.3113: real time   33.9228

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.3400317E-03  (-0.8870021E-03)
 number of electron    3071.9999764 magnetization 
 augmentation part      927.8246817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4212
  1.2476  1.1394  1.1394  0.8730  0.8730  0.8383  0.8383  0.6364  0.6364  0.6535
  0.6535  0.4952  0.4135  0.3985  0.3489  0.3489  0.0973  0.2885  0.2885  0.1202
  0.1480  0.1507  0.1666  0.1666  0.1658  0.2416  0.2416  0.2502  0.2419  0.1925
  0.1925  0.2246  0.2246  0.2140  0.2140  0.2190  0.2109  0.2143

  free energy =  -0.197048217138E+04  energy without entropy=  -0.197068594737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4422: real time    0.1174
    SETDIJ:  cpu time    0.3281: real time    0.0823
     EDDAV:  cpu time  120.2656: real time   30.3961
       DOS:  cpu time    0.0158: real time    0.0040
    CHARGE:  cpu time    1.6226: real time    0.4060
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  122.8137: real time   31.0403

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.6650120E-04  (-0.1587455E-03)
 number of electron    3071.9999764 magnetization 
 augmentation part      927.8259038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4264
  1.4207  1.1525  1.1525  0.9228  0.9228  0.8261  0.8261  0.6427  0.6427  0.6775
  0.6775  0.4860  0.3942  0.3942  0.3983  0.3641  0.2968  0.2968  0.0975  0.1208
  0.1398  0.1475  0.2626  0.1667  0.1667  0.1659  0.2445  0.2445  0.2180  0.2180
  0.1946  0.1946  0.2403  0.2295  0.2193  0.2193  0.2190  0.2110  0.2145

  free energy =  -0.197048223788E+04  energy without entropy=  -0.197068656970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4171: real time    0.1090
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time   98.9683: real time   25.0713
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   99.7285: real time   25.2662

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.9117194E-04  (-0.7467155E-04)
 number of electron    3071.9999764 magnetization 
 augmentation part      927.8259038 magnetization 

  free energy =  -0.197048214671E+04  energy without entropy=  -0.197068596689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6160: real time    0.4040
    FORLOC:  cpu time    0.5373: real time    0.1374
    FORNL :  cpu time    8.6498: real time    2.1597
    FORCOR:  cpu time    1.0642: real time    0.2681
    FORHAR:  cpu time    0.6075: real time    0.1519
    MIXING:  cpu time    0.1466: real time    0.0367
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.48214671 eV

  energy  without entropy=    -1970.68596689  energy(sigma->0) =    -1970.55008677
 
 d Force =-0.5622828E-01[-0.177E+00, 0.647E-01]  d Energy =-0.5589082E-01-0.337E-03
 d Force =-0.3882251E+01[-0.151E+02, 0.731E+01]  d Ewald  =-0.3882809E+01 0.558E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0723: real time    0.2775


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0635: real time    0.0215

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.482147  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.112946 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6545: real time   10.9607
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.0446: real time    3.5125
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  690.9352: real time  175.7941


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7010: real time    0.1777
    SETDIJ:  cpu time    1.2952: real time    0.3239
     EDDAV:  cpu time  134.3067: real time   33.9260
       DOS:  cpu time    0.7563: real time    0.2214
    CHARGE:  cpu time    1.5530: real time    0.3905
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  138.6618: real time   35.0520

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.6844862E-01  (-0.2308187E-01)
 number of electron    3071.9999712 magnetization 
 augmentation part      927.8288977 magnetization 

  free energy =  -0.197041378926E+04  energy without entropy=  -0.197062169807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4361: real time    0.1147
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  127.1932: real time   32.1361
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6336: real time    0.4085
    MIXING:  cpu time    0.1250: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.7321: real time   32.7767

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2581010E-01  (-0.2264210E-01)
 number of electron    3071.9999714 magnetization 
 augmentation part      927.8213963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4379
  1.6192  1.1351  1.1351  0.9657  0.9657  0.7991  0.7991  0.6866  0.6773  0.6773
  0.5045  0.4253  0.3913  0.3913  0.1021  0.3071  0.3071  0.1264  0.1402  0.1509
  0.1509  0.2694  0.2564  0.2372  0.2372  0.1866  0.1866  0.2338  0.2338  0.2301
  0.2062  0.2062  0.1955  0.1976  0.2190  0.2100

  free energy =  -0.197043959936E+04  energy without entropy=  -0.197064379015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1032
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time  128.0903: real time   32.3579
       DOS:  cpu time    0.0223: real time    0.0043
    CHARGE:  cpu time    1.6199: real time    0.4051
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  130.5851: real time   32.9846

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.5919821E-02  (-0.3833145E-02)
 number of electron    3071.9999712 magnetization 
 augmentation part      927.8139429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4389
  1.6766  1.1390  1.1390  0.9582  0.9582  0.8047  0.8047  0.6968  0.6968  0.6894
  0.5343  0.4541  0.3871  0.3871  0.3286  0.3286  0.1016  0.1190  0.2916  0.1415
  0.1415  0.1548  0.2704  0.2579  0.2373  0.2373  0.1793  0.1840  0.2329  0.2329
  0.2315  0.1985  0.1985  0.2037  0.2131  0.2131  0.2146

  free energy =  -0.197043367954E+04  energy without entropy=  -0.197064200925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4241: real time    0.1113
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time  133.3029: real time   33.6607
       DOS:  cpu time    0.0206: real time    0.0055
    CHARGE:  cpu time    1.6361: real time    0.4091
    MIXING:  cpu time    0.1328: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  135.8418: real time   34.3013

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.7509260E-04  (-0.5649830E-03)
 number of electron    3071.9999713 magnetization 
 augmentation part      927.8122100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4391
  1.6777  1.1318  1.1318  0.9786  0.9786  0.8048  0.8048  0.7468  0.7468  0.6990
  0.5461  0.4839  0.3906  0.3906  0.3961  0.3192  0.3192  0.0989  0.1168  0.1385
  0.1385  0.1542  0.2665  0.2574  0.2331  0.2331  0.1788  0.1788  0.2340  0.2340
  0.2321  0.2018  0.2018  0.1948  0.2032  0.2152  0.2152  0.2136

  free energy =  -0.197043375463E+04  energy without entropy=  -0.197064081228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4032: real time    0.1054
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  121.9659: real time   30.8222
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6222: real time    0.4056
    MIXING:  cpu time    0.1364: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  124.4727: real time   31.4539

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8933176E-04  (-0.1344648E-03)
 number of electron    3071.9999713 magnetization 
 augmentation part      927.8112944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4425
  1.6780  1.1385  1.1385  1.0140  1.0140  0.8394  0.8394  0.7439  0.7439  0.6695
  0.6034  0.6034  0.3931  0.3931  0.3824  0.3824  0.3354  0.0988  0.1172  0.1252
  0.1428  0.1511  0.2330  0.2330  0.1702  0.2588  0.1805  0.2421  0.2421  0.2289
  0.2289  0.2269  0.2269  0.1967  0.1967  0.2026  0.2137  0.2137  0.2134

  free energy =  -0.197043366530E+04  energy without entropy=  -0.197064106984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4100: real time    0.1083
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time   81.8473: real time   20.7796
       DOS:  cpu time    0.0161: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   82.5997: real time   20.9737

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2870848E-04  (-0.2742776E-04)
 number of electron    3071.9999713 magnetization 
 augmentation part      927.8112944 magnetization 

  free energy =  -0.197043363659E+04  energy without entropy=  -0.197064072513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6114: real time    0.4029
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6363: real time    2.1600
    FORCOR:  cpu time    1.0474: real time    0.2617
    FORHAR:  cpu time    0.6072: real time    0.1520
    MIXING:  cpu time    0.1438: real time    0.0359
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.43363659 eV

  energy  without entropy=    -1970.64072513  energy(sigma->0) =    -1970.50266610
 
 d Force =-0.4876911E-01[-0.168E+00, 0.703E-01]  d Energy =-0.4851012E-01-0.259E-03
 d Force =-0.4470324E+01[-0.156E+02, 0.668E+01]  d Ewald  =-0.4470438E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0800: real time    0.2795


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0347: real time    0.0117

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.433637  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.064436 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5673: real time   10.9350
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.9697: real time    3.4939
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  809.4093: real time  205.7369


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7411: real time    0.1873
    SETDIJ:  cpu time    1.1269: real time    0.2828
     EDDAV:  cpu time  137.1246: real time   34.6257
       DOS:  cpu time    0.4235: real time    0.1408
    CHARGE:  cpu time    1.5468: real time    0.3893
    MIXING:  cpu time    0.0449: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  141.0107: real time   35.6379

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.5855961E-01  (-0.2332974E-01)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7825930 magnetization 

  free energy =  -0.197037510569E+04  energy without entropy=  -0.197058282889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4109: real time    0.1101
    SETDIJ:  cpu time    0.3298: real time    0.0828
     EDDAV:  cpu time  126.9932: real time   32.0817
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6318: real time    0.4080
    MIXING:  cpu time    0.1252: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  129.5077: real time   32.7182

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2149870E-01  (-0.2231415E-01)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7899274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  1.6888  1.2158  0.9919  0.9919  0.9583  0.9583  0.7474  0.7474  0.7450  0.5240
  0.5240  0.4636  0.3781  0.3781  0.3854  0.0976  0.1122  0.1368  0.1425  0.1681
  0.1766  0.1766  0.2324  0.2324  0.2598  0.2442  0.2442  0.2374  0.2374  0.1952
  0.2000  0.2218  0.2218  0.2234  0.2163  0.2071

  free energy =  -0.197039660439E+04  energy without entropy=  -0.197060595437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4440: real time    0.1179
    SETDIJ:  cpu time    0.3354: real time    0.0847
     EDDAV:  cpu time  123.1838: real time   31.1294
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6187: real time    0.4050
    MIXING:  cpu time    0.1292: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  125.7295: real time   31.7740

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1179286E-02  (-0.1774940E-02)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7932432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4443
  1.7336  1.1763  0.9976  0.9976  0.9987  0.9987  0.7601  0.7601  0.7488  0.6034
  0.6034  0.4644  0.3875  0.3666  0.3666  0.0966  0.3393  0.1122  0.1383  0.1425
  0.1562  0.1755  0.1755  0.2346  0.2346  0.2521  0.2521  0.2384  0.2384  0.2247
  0.2247  0.1950  0.1977  0.2008  0.2197  0.2162  0.2104

  free energy =  -0.197039542511E+04  energy without entropy=  -0.197060382933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4197: real time    0.1097
    SETDIJ:  cpu time    0.3306: real time    0.0832
     EDDAV:  cpu time  135.8866: real time   34.3061
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6371: real time    0.4094
    MIXING:  cpu time    0.1329: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  138.4228: real time   34.9456

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.1446792E-04  (-0.3057768E-03)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7988079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4454
  1.7360  1.2467  1.0600  1.0600  0.9479  0.9479  0.7921  0.7921  0.7857  0.5971
  0.5971  0.4847  0.4075  0.3575  0.3575  0.3687  0.0969  0.1118  0.1335  0.1491
  0.1491  0.2692  0.2692  0.1701  0.1701  0.2282  0.2282  0.2405  0.2405  0.2275
  0.2275  0.2353  0.1954  0.2195  0.2022  0.2022  0.2144  0.2080

  free energy =  -0.197039543957E+04  energy without entropy=  -0.197060438471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4393: real time    0.1164
    SETDIJ:  cpu time    0.3283: real time    0.0824
     EDDAV:  cpu time  109.7769: real time   27.7699
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  110.5624: real time   27.9734

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.6393349E-04  (-0.7600990E-04)
 number of electron    3071.9999961 magnetization 
 augmentation part      927.7988079 magnetization 

  free energy =  -0.197039537564E+04  energy without entropy=  -0.197060412959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6000: real time    0.4000
    FORLOC:  cpu time    0.5474: real time    0.1374
    FORNL :  cpu time    8.6505: real time    2.1633
    FORCOR:  cpu time    1.0539: real time    0.2638
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1335: real time    0.0334
    OFIELD:  cpu time    0.0020: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.39537564 eV

  energy  without entropy=    -1970.60412959  energy(sigma->0) =    -1970.46496029
 
 d Force =-0.3857219E-01[-0.158E+00, 0.807E-01]  d Energy =-0.3826095E-01-0.311E-03
 d Force =-0.4876748E+01[-0.160E+02, 0.624E+01]  d Ewald  =-0.4876276E+01-0.472E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0995: real time    0.2865


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0201: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.395376  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.026175 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6353: real time   10.9234
    FEWALD:  cpu time    0.1575: real time    0.0381
    ORTHCH:  cpu time   13.9613: real time    3.4914
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  712.6654: real time  181.1939


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7257: real time    0.1864
    SETDIJ:  cpu time    0.8122: real time    0.2004
     EDDAV:  cpu time  132.6077: real time   33.4868
       DOS:  cpu time    0.3370: real time    0.1278
    CHARGE:  cpu time    1.5608: real time    0.3924
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  136.0939: real time   34.4066

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4532089E-01  (-0.2277560E-01)
 number of electron    3072.0000361 magnetization 
 augmentation part      927.7939966 magnetization 

  free energy =  -0.197035011869E+04  energy without entropy=  -0.197056037484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4140: real time    0.1083
    SETDIJ:  cpu time    0.3717: real time    0.0967
     EDDAV:  cpu time  125.3761: real time   31.6801
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6255: real time    0.4064
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  127.9544: real time   32.3334

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2085653E-01  (-0.2062616E-01)
 number of electron    3072.0000362 magnetization 
 augmentation part      927.7934216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4375
  1.7214  1.1473  1.0542  1.0542  0.9031  0.7831  0.7831  0.7019  0.7019  0.5321
  0.5321  0.3697  0.3697  0.3418  0.3418  0.1161  0.1161  0.1312  0.1535  0.2437
  0.2437  0.1649  0.1765  0.1765  0.2598  0.1932  0.2377  0.2377  0.2037  0.2111
  0.2111  0.2238  0.2238  0.2260  0.2260

  free energy =  -0.197037097521E+04  energy without entropy=  -0.197057915594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4084: real time    0.1075
    SETDIJ:  cpu time    0.3330: real time    0.0839
     EDDAV:  cpu time  126.2348: real time   31.8914
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6354: real time    0.4089
    MIXING:  cpu time    0.1241: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.7529: real time   32.5272

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1498422E-02  (-0.1528336E-02)
 number of electron    3072.0000361 magnetization 
 augmentation part      927.7956566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4390
  1.7146  1.2415  1.0219  1.0219  0.9384  0.8299  0.8299  0.7000  0.7000  0.5349
  0.5349  0.3848  0.3848  0.3579  0.3579  0.1153  0.1153  0.1305  0.2737  0.2737
  0.1499  0.2448  0.2448  0.1657  0.1755  0.1755  0.2374  0.2374  0.2280  0.2280
  0.2272  0.1941  0.2167  0.2000  0.2118  0.2038

  free energy =  -0.197036947679E+04  energy without entropy=  -0.197057907167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4195: real time    0.1093
    SETDIJ:  cpu time    0.3297: real time    0.0829
     EDDAV:  cpu time  134.4090: real time   33.9434
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6192: real time    0.4049
    MIXING:  cpu time    0.1284: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  136.9235: real time   34.5771

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.1518009E-04  (-0.2387860E-03)
 number of electron    3072.0000361 magnetization 
 augmentation part      927.7965191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4402
  1.7259  1.3298  1.0117  1.0117  0.9564  0.8703  0.8703  0.6984  0.6984  0.5302
  0.5302  0.4216  0.4216  0.3741  0.3741  0.1114  0.1171  0.1251  0.1319  0.2935
  0.2935  0.1614  0.1746  0.1746  0.2402  0.2402  0.2033  0.2033  0.1957  0.2035
  0.2358  0.2358  0.2365  0.2268  0.2268  0.2160  0.2160

  free energy =  -0.197036949197E+04  energy without entropy=  -0.197057880808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3966: real time    0.1051
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time   98.6791: real time   25.0000
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   99.4183: real time   25.1910

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.5451142E-04  (-0.6990553E-04)
 number of electron    3072.0000361 magnetization 
 augmentation part      927.7965191 magnetization 

  free energy =  -0.197036943746E+04  energy without entropy=  -0.197057871406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6153: real time    0.4039
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6595: real time    2.1653
    FORCOR:  cpu time    1.0452: real time    0.2614
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1310: real time    0.0328
    OFIELD:  cpu time    0.0025: real time    0.0007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.36943746 eV

  energy  without entropy=    -1970.57871406  energy(sigma->0) =    -1970.43919633
 
 d Force =-0.2690914E-01[-0.145E+00, 0.912E-01]  d Energy =-0.2593818E-01-0.971E-03
 d Force =-0.5134368E+01[-0.162E+02, 0.595E+01]  d Ewald  =-0.5133244E+01-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0692: real time    0.2760


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0077: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.369437  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.000237 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3510: real time   10.9018
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.0818: real time    3.5227
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  696.5550: real time  177.2271


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time    1.7506: real time    0.4398
    SETDIJ:  cpu time    0.9867: real time    0.2468
     EDDAV:  cpu time  131.5061: real time   33.2844
       DOS:  cpu time    0.5005: real time    0.1253
    CHARGE:  cpu time    1.5787: real time    0.3947
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  136.3725: real time   34.5035

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3168388E-01  (-0.2152742E-01)
 number of electron    3072.0000531 magnetization 
 augmentation part      927.8035878 magnetization 

  free energy =  -0.197033780809E+04  energy without entropy=  -0.197054704403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3988: real time    0.1056
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  122.6268: real time   30.9864
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6439: real time    0.4112
    MIXING:  cpu time    0.1379: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  125.1504: real time   31.6237

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1884968E-01  (-0.1964919E-01)
 number of electron    3072.0000531 magnetization 
 augmentation part      927.7945487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4353
  1.7315  1.3406  1.0032  1.0032  0.9635  0.8708  0.8708  0.6675  0.6675  0.4991
  0.4991  0.5523  0.5523  0.3722  0.3722  0.3657  0.3194  0.1062  0.1176  0.1176
  0.1315  0.2341  0.2341  0.1574  0.1716  0.1716  0.1757  0.2589  0.2382  0.2382
  0.2371  0.2328  0.2328  0.2229  0.2183  0.2183  0.2115  0.2015  0.1997

  free energy =  -0.197035665778E+04  energy without entropy=  -0.197056590227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4035: real time    0.1057
    SETDIJ:  cpu time    0.3312: real time    0.0834
     EDDAV:  cpu time  125.6918: real time   31.7632
       DOS:  cpu time    0.0277: real time    0.0044
    CHARGE:  cpu time    1.6272: real time    0.4069
    MIXING:  cpu time    0.6696: real time    1.7551
    --------------------------------------------
      LOOP:  cpu time  128.7508: real time   34.1186

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2029319E-03  (-0.8883333E-03)
 number of electron    3072.0000531 magnetization 
 augmentation part      927.7950640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4381
  1.5837  1.4725  0.9827  0.9253  0.9253  0.8509  0.8509  0.6327  0.6327  0.5129
  0.5129  0.4766  0.3494  0.3494  0.1103  0.1103  0.1281  0.2951  0.1562  0.1599
  0.1747  0.1747  0.2381  0.2381  0.2667  0.2023  0.2023  0.2116  0.2116  0.2386
  0.2386  0.2385  0.2276  0.2276  0.2263

  free energy =  -0.197035645484E+04  energy without entropy=  -0.197056592707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7132: real time    0.2067
    SETDIJ:  cpu time    0.3311: real time    0.0837
     EDDAV:  cpu time  124.3268: real time   31.4118
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6392: real time    0.4099
    MIXING:  cpu time    0.1230: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  127.1498: real time   32.1470

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.8852687E-05  (-0.1355967E-03)
 number of electron    3072.0000531 magnetization 
 augmentation part      927.7934701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4389
  1.6542  1.4365  0.9758  0.9288  0.9288  0.8536  0.8536  0.6115  0.6115  0.6331
  0.6331  0.4595  0.3485  0.3485  0.1079  0.1079  0.3005  0.1263  0.2440  0.2440
  0.2695  0.1565  0.1633  0.1726  0.1726  0.2491  0.2491  0.2343  0.2343  0.2268
  0.2268  0.2012  0.2012  0.2063  0.2152  0.2152

  free energy =  -0.197035646370E+04  energy without entropy=  -0.197056551671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4204: real time    0.1116
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time   90.8527: real time   23.0441
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   91.6175: real time   23.2420

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.5868840E-04  (-0.4401380E-04)
 number of electron    3072.0000531 magnetization 
 augmentation part      927.7934701 magnetization 

  free energy =  -0.197035640501E+04  energy without entropy=  -0.197056570810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6091: real time    0.4023
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6661: real time    2.1668
    FORCOR:  cpu time    1.0535: real time    0.2646
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1151: real time    0.0308
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.35640501 eV

  energy  without entropy=    -1970.56570810  energy(sigma->0) =    -1970.42617271
 
 d Force =-0.1443909E-01[-0.133E+00, 0.104E+00]  d Energy =-0.1303245E-01-0.141E-02
 d Force =-0.5263128E+01[-0.163E+02, 0.580E+01]  d Ewald  =-0.5261173E+01-0.196E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0512: real time    0.2693


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.356405  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.987205 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5887: real time   10.9257
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.7105: real time    3.4293
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  675.6812: real time  173.5947


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4076: real time    0.1060
    SETDIJ:  cpu time    0.9033: real time    0.2264
     EDDAV:  cpu time  137.4043: real time   34.7141
       DOS:  cpu time    0.4938: real time    0.1235
    CHARGE:  cpu time    1.8233: real time    0.4559
    MIXING:  cpu time    0.0466: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  141.0813: real time   35.6382

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.2342424E-01  (-0.2452306E-01)
 number of electron    3072.0000436 magnetization 
 augmentation part      927.7885401 magnetization 

  free energy =  -0.197033303946E+04  energy without entropy=  -0.197054130079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4036: real time    0.1074
    SETDIJ:  cpu time    0.3559: real time    0.0915
     EDDAV:  cpu time  125.6565: real time   31.7568
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6241: real time    0.4061
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  128.1901: real time   32.3993

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2273257E-01  (-0.2313437E-01)
 number of electron    3072.0000435 magnetization 
 augmentation part      927.7895830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4483
  1.6273  1.4677  1.0476  1.0476  0.9806  0.8762  0.8762  0.8046  0.8046  0.6128
  0.6128  0.4808  0.3632  0.3632  0.3212  0.1033  0.1097  0.1278  0.2794  0.2794
  0.2602  0.2602  0.1557  0.1648  0.1715  0.1715  0.2476  0.2362  0.2362  0.2343
  0.2282  0.2282  0.2008  0.2008  0.2070  0.2070  0.2194  0.2194

  free energy =  -0.197035577203E+04  energy without entropy=  -0.197056516111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4123: real time    0.1081
    SETDIJ:  cpu time    0.3314: real time    0.0834
     EDDAV:  cpu time  124.5090: real time   31.4583
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6345: real time    0.4087
    MIXING:  cpu time    0.1372: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  127.0421: real time   32.0973

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2426503E-03  (-0.9307161E-03)
 number of electron    3072.0000435 magnetization 
 augmentation part      927.7890977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4512
  1.6917  1.4432  1.0653  1.0653  0.9644  0.8969  0.8969  0.8015  0.8015  0.6066
  0.6066  0.5228  0.4771  0.3923  0.3923  0.1000  0.1047  0.1326  0.2938  0.2796
  0.2796  0.2457  0.2457  0.1564  0.1634  0.1684  0.1763  0.1824  0.2417  0.2417
  0.2298  0.2298  0.2007  0.2007  0.2045  0.2343  0.2140  0.2178  0.2276

  free energy =  -0.197035552938E+04  energy without entropy=  -0.197056404445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4104: real time    0.1071
    SETDIJ:  cpu time    0.3306: real time    0.0832
     EDDAV:  cpu time  129.1199: real time   32.6234
       DOS:  cpu time    0.0180: real time    0.0045
    CHARGE:  cpu time    1.6188: real time    0.4047
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  131.6465: real time   33.2602

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.2265617E-04  (-0.1604501E-03)
 number of electron    3072.0000436 magnetization 
 augmentation part      927.7909200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4341
  1.6018  1.4042  1.0487  1.0487  0.8434  0.8434  0.6978  0.6978  0.7446  0.6185
  0.4948  0.2919  0.2919  0.3211  0.3211  0.1040  0.1233  0.1233  0.1485  0.1566
  0.2611  0.2611  0.1714  0.1790  0.2347  0.2347  0.2310  0.2253  0.2253  0.2141
  0.2141  0.1999  0.1999  0.2037  0.2138

  free energy =  -0.197035555203E+04  energy without entropy=  -0.197056434251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4047: real time    0.1053
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time   84.3202: real time   21.4035
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   85.0693: real time   21.5952

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4384102E-04  (-0.4609005E-04)
 number of electron    3072.0000436 magnetization 
 augmentation part      927.7909200 magnetization 

  free energy =  -0.197035550819E+04  energy without entropy=  -0.197056455856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6005: real time    0.4001
    FORLOC:  cpu time    0.5498: real time    0.1375
    FORNL :  cpu time    8.6388: real time    2.1605
    FORCOR:  cpu time    1.0465: real time    0.2614
    FORHAR:  cpu time    0.6005: real time    0.1516
    MIXING:  cpu time    0.1133: real time    0.0293
    OFIELD:  cpu time    0.0123: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.35550819 eV

  energy  without entropy=    -1970.56455856  energy(sigma->0) =    -1970.42519165
 
 d Force =-0.1870061E-02[-0.120E+00, 0.116E+00]  d Energy =-0.8968161E-03-0.973E-03
 d Force =-0.5284356E+01[-0.163E+02, 0.576E+01]  d Ewald  =-0.5281661E+01-0.270E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1245: real time    0.3001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0100: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.355508  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.986308 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4040: real time   10.9176
    FEWALD:  cpu time    0.1499: real time    0.0381
    ORTHCH:  cpu time   13.6841: real time    3.4219
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  679.5492: real time  172.9809


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0150: real time    0.2563
    SETDIJ:  cpu time    1.2806: real time    0.3218
     EDDAV:  cpu time  130.2327: real time   32.9288
       DOS:  cpu time    0.6062: real time    0.1516
    CHARGE:  cpu time    1.5692: real time    0.3923
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  134.7520: real time   34.0630

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.9460545E-02  (-0.2157551E-01)
 number of electron    3072.0000284 magnetization 
 augmentation part      927.7894274 magnetization 

  free energy =  -0.197034609149E+04  energy without entropy=  -0.197055476697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3834: real time    0.1017
    SETDIJ:  cpu time    0.3329: real time    0.0821
     EDDAV:  cpu time  125.6649: real time   31.7538
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6348: real time    0.4088
    MIXING:  cpu time    0.1284: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  128.1621: real time   32.3831

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2013900E-01  (-0.1999981E-01)
 number of electron    3072.0000285 magnetization 
 augmentation part      927.7839980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4290
  1.6056  1.3928  1.0543  1.0543  0.8498  0.8498  0.7970  0.7970  0.7257  0.6143
  0.4884  0.0978  0.0978  0.2965  0.2965  0.3383  0.3383  0.1321  0.1321  0.2893
  0.1529  0.2590  0.2590  0.1640  0.1781  0.2472  0.2412  0.2288  0.2237  0.2237
  0.2106  0.2106  0.2067  0.2067  0.2005  0.2005  0.2126

  free energy =  -0.197036623049E+04  energy without entropy=  -0.197057556637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5409: real time    0.1497
    SETDIJ:  cpu time    0.3305: real time    0.0830
     EDDAV:  cpu time  126.0888: real time   31.8563
       DOS:  cpu time    0.0186: real time    0.0049
    CHARGE:  cpu time    1.6254: real time    0.4064
    MIXING:  cpu time    0.1287: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  128.7303: real time   32.5325

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.9483445E-03  (-0.1156890E-02)
 number of electron    3072.0000284 magnetization 
 augmentation part      927.7834885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4319
  1.6045  1.3975  1.0499  1.0499  0.8854  0.8854  0.8172  0.8172  0.6212  0.5852
  0.5852  0.5359  0.3329  0.3329  0.0973  0.0973  0.3154  0.1341  0.1341  0.2984
  0.2769  0.2769  0.1529  0.1679  0.1679  0.2442  0.2412  0.2074  0.2074  0.1953
  0.1953  0.2007  0.2007  0.2102  0.2102  0.2284  0.2284  0.2221

  free energy =  -0.197036528214E+04  energy without entropy=  -0.197057375447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4124: real time    0.1107
    SETDIJ:  cpu time    0.3461: real time    0.0854
     EDDAV:  cpu time  134.3792: real time   33.9350
       DOS:  cpu time    0.5379: real time    0.7164
    CHARGE:  cpu time    1.5159: real time    0.3915
    MIXING:  cpu time    0.1362: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  137.3300: real time   35.2732

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.7018336E-04  (-0.1553470E-03)
 number of electron    3072.0000284 magnetization 
 augmentation part      927.7846000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4325
  1.5985  1.4074  1.0468  1.0468  0.8992  0.8992  0.8620  0.8620  0.6387  0.6387
  0.6240  0.5222  0.3349  0.3349  0.0968  0.0968  0.3376  0.1368  0.1368  0.2793
  0.2793  0.2685  0.2685  0.1494  0.1589  0.1698  0.2101  0.2101  0.2421  0.1902
  0.2125  0.2125  0.2318  0.2017  0.2017  0.2034  0.2153  0.2236  0.2200

  free energy =  -0.197036535233E+04  energy without entropy=  -0.197057405446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5571: real time    0.1435
    SETDIJ:  cpu time    0.3330: real time    0.0834
     EDDAV:  cpu time   82.6392: real time   20.9829
       DOS:  cpu time    0.5376: real time    0.7976
    --------------------------------------------
      LOOP:  cpu time   84.0647: real time   22.0164

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3459223E-04  (-0.2648444E-04)
 number of electron    3072.0000284 magnetization 
 augmentation part      927.7846000 magnetization 

  free energy =  -0.197036531773E+04  energy without entropy=  -0.197057398943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5515: real time    0.3895
    FORLOC:  cpu time    0.5503: real time    0.1376
    FORNL :  cpu time    8.5496: real time    2.1386
    FORCOR:  cpu time    1.0574: real time    0.2649
    FORHAR:  cpu time    0.6078: real time    0.1520
    MIXING:  cpu time    0.1473: real time    0.0368
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.36531773 eV

  energy  without entropy=    -1970.57398943  energy(sigma->0) =    -1970.43487497
 
 d Force = 0.9624644E-02[-0.109E+00, 0.129E+00]  d Energy = 0.9809541E-02-0.185E-03
 d Force =-0.5250882E+01[-0.163E+02, 0.579E+01]  d Ewald  =-0.5247518E+01-0.336E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1113: real time    0.2906


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0076: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.365318  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.996117 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2287: real time   10.9016
    FEWALD:  cpu time    0.1532: real time    0.0390
    ORTHCH:  cpu time   13.8842: real time    3.4720
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  679.5576: real time  174.3014


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8618: real time    0.2338
    SETDIJ:  cpu time    1.2907: real time    0.3229
     EDDAV:  cpu time  125.0278: real time   31.6153
       DOS:  cpu time    0.5435: real time    0.1361
    CHARGE:  cpu time    1.5844: real time    0.3974
    MIXING:  cpu time    0.0471: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  129.3557: real time   32.7173

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1328911E-02  (-0.2119808E-01)
 number of electron    3072.0000115 magnetization 
 augmentation part      927.7804430 magnetization 

  free energy =  -0.197036402341E+04  energy without entropy=  -0.197057312889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4096: real time    0.1086
    SETDIJ:  cpu time    0.3318: real time    0.0819
     EDDAV:  cpu time  127.1270: real time   32.1154
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6313: real time    0.4079
    MIXING:  cpu time    0.1244: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.6434: real time   32.7494

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2044586E-01  (-0.2022046E-01)
 number of electron    3072.0000115 magnetization 
 augmentation part      927.7807410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4428
  1.5623  1.3186  1.0304  1.0304  0.9725  0.9725  0.7582  0.7582  0.7260  0.6037
  0.6037  0.3865  0.3865  0.3555  0.3086  0.1017  0.1200  0.1290  0.1290  0.2525
  0.2525  0.1542  0.1685  0.2527  0.2388  0.2388  0.2412  0.2363  0.2091  0.2091
  0.2210  0.2170  0.2073  0.1927  0.1952  0.2006

  free energy =  -0.197038446927E+04  energy without entropy=  -0.197059112883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1061
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  123.6395: real time   31.2475
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6313: real time    0.4079
    MIXING:  cpu time    0.1273: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  126.1481: real time   31.8793

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1188089E-02  (-0.1384816E-02)
 number of electron    3072.0000115 magnetization 
 augmentation part      927.7777154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4512
  1.5376  1.3480  1.0979  1.0979  0.9685  0.9685  0.8079  0.8079  0.7270  0.5941
  0.5941  0.6466  0.4214  0.3266  0.3011  0.3011  0.0989  0.1191  0.1272  0.1272
  0.2599  0.2599  0.1549  0.2613  0.1659  0.1784  0.2456  0.2365  0.2365  0.2114
  0.2114  0.2208  0.2208  0.2120  0.2005  0.2005  0.1997

  free energy =  -0.197038328118E+04  energy without entropy=  -0.197059185668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4132: real time    0.1078
    SETDIJ:  cpu time    0.3645: real time    0.0946
     EDDAV:  cpu time  137.2077: real time   34.6369
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6228: real time    0.4061
    MIXING:  cpu time    0.1328: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  139.7591: real time   35.2834

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1294000E-03  (-0.2008311E-03)
 number of electron    3072.0000115 magnetization 
 augmentation part      927.7778184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4508
  1.5375  1.3054  1.1464  1.1464  0.9760  0.9760  0.8572  0.7450  0.7450  0.7307
  0.6156  0.6156  0.4238  0.3290  0.0987  0.1192  0.1241  0.1241  0.2907  0.2907
  0.2973  0.1537  0.2374  0.2374  0.1628  0.2538  0.2538  0.2410  0.2342  0.2342
  0.1820  0.2180  0.2123  0.2123  0.2075  0.1968  0.1968  0.2012

  free energy =  -0.197038341058E+04  energy without entropy=  -0.197059161322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4445: real time    0.1151
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time   96.1482: real time   24.3654
       DOS:  cpu time    0.0178: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   96.9360: real time   24.5665

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.6837095E-04  (-0.6238288E-04)
 number of electron    3072.0000115 magnetization 
 augmentation part      927.7778184 magnetization 

  free energy =  -0.197038334221E+04  energy without entropy=  -0.197059166138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6182: real time    0.4046
    FORLOC:  cpu time    0.5483: real time    0.1371
    FORNL :  cpu time    8.6574: real time    2.1663
    FORCOR:  cpu time    1.0519: real time    0.2631
    FORHAR:  cpu time    0.5952: real time    0.1515
    MIXING:  cpu time    0.1410: real time    0.0330
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.38334221 eV

  energy  without entropy=    -1970.59166138  energy(sigma->0) =    -1970.45278193
 
 d Force = 0.1768877E-01[-0.103E+00, 0.138E+00]  d Energy = 0.1802448E-01-0.336E-03
 d Force =-0.5176793E+01[-0.162E+02, 0.586E+01]  d Ewald  =-0.5172763E+01-0.403E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0389: real time    0.2671


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0208: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.383342  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.014142 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4013: real time   10.9187
    FEWALD:  cpu time    0.1513: real time    0.0384
    ORTHCH:  cpu time   14.0153: real time    3.5048
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  688.9498: real time  175.3173


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7167: real time    0.1810
    SETDIJ:  cpu time    1.2006: real time    0.3003
     EDDAV:  cpu time  135.9460: real time   34.3994
       DOS:  cpu time    0.6879: real time    0.1720
    CHARGE:  cpu time    1.5619: real time    0.3905
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  140.1638: real time   35.4559

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2125611E-02  (-0.2325761E-01)
 number of electron    3071.9999999 magnetization 
 augmentation part      927.7692636 magnetization 

  free energy =  -0.197038553619E+04  energy without entropy=  -0.197059209089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3990: real time    0.1044
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  127.4608: real time   32.1988
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6439: real time    0.4110
    MIXING:  cpu time    0.1497: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.9973: real time   32.8378

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2143806E-01  (-0.2198014E-01)
 number of electron    3071.9999999 magnetization 
 augmentation part      927.7548787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4418
  1.3313  1.3313  1.1170  1.1170  0.9842  0.9842  0.8115  0.6275  0.6275  0.6502
  0.4827  0.4282  0.4282  0.3288  0.1087  0.1189  0.1232  0.2633  0.2633  0.1480
  0.2591  0.2591  0.1609  0.1609  0.1708  0.2322  0.2322  0.2405  0.1948  0.2043
  0.2043  0.2071  0.2246  0.2198  0.2168

  free energy =  -0.197040697425E+04  energy without entropy=  -0.197061501255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4006: real time    0.1044
    SETDIJ:  cpu time    0.3246: real time    0.0813
     EDDAV:  cpu time  123.3224: real time   31.1667
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  125.8112: real time   31.7935

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6716382E-03  (-0.1270916E-02)
 number of electron    3071.9999999 magnetization 
 augmentation part      927.7597070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4484
  1.3936  1.3936  1.1229  1.1229  0.9813  0.9813  0.7040  0.7040  0.7031  0.6532
  0.6532  0.4453  0.3964  0.3964  0.3097  0.1061  0.1200  0.1200  0.2596  0.2596
  0.1477  0.1607  0.1607  0.1691  0.2529  0.2529  0.2426  0.2302  0.2302  0.2218
  0.2218  0.2092  0.2092  0.2112  0.1961  0.2015

  free energy =  -0.197040630261E+04  energy without entropy=  -0.197061358518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4237: real time    0.1126
    SETDIJ:  cpu time    0.3318: real time    0.0836
     EDDAV:  cpu time  137.2452: real time   34.6475
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6379: real time    0.4095
    MIXING:  cpu time    0.1273: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  139.7833: real time   35.2894

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.3467296E-04  (-0.2052114E-03)
 number of electron    3071.9999999 magnetization 
 augmentation part      927.7580143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4511
  1.4430  1.4430  1.1291  1.1291  1.0211  1.0211  0.7808  0.7808  0.6553  0.6553
  0.6623  0.4482  0.3929  0.3929  0.1045  0.1197  0.1197  0.3011  0.2712  0.2712
  0.1464  0.1570  0.1612  0.1695  0.2534  0.2483  0.2483  0.2345  0.2345  0.2364
  0.1910  0.2293  0.2049  0.2049  0.2079  0.2079  0.2145

  free energy =  -0.197040633729E+04  energy without entropy=  -0.197061392015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3816: real time    0.0980
    SETDIJ:  cpu time    0.3354: real time    0.0847
     EDDAV:  cpu time   97.5023: real time   24.7029
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   98.2358: real time   24.8898

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.7180788E-04  (-0.5937367E-04)
 number of electron    3071.9999999 magnetization 
 augmentation part      927.7580143 magnetization 

  free energy =  -0.197040626548E+04  energy without entropy=  -0.197061378840E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6074: real time    0.4020
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6469: real time    2.1630
    FORCOR:  cpu time    1.0458: real time    0.2613
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1311: real time    0.0328
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.40626548 eV

  energy  without entropy=    -1970.61378840  energy(sigma->0) =    -1970.47543979
 
 d Force = 0.2269367E-01[-0.982E-01, 0.144E+00]  d Energy = 0.2292326E-01-0.230E-03
 d Force =-0.5084707E+01[-0.161E+02, 0.596E+01]  d Ewald  =-0.5080061E+01-0.465E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0528: real time    0.2713


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.406265  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.037065 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5611: real time   10.9645
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.9758: real time    3.4957
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  701.1309: real time  178.3994


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7131: real time    0.1801
    SETDIJ:  cpu time    1.6403: real time    0.4416
     EDDAV:  cpu time  126.0731: real time   31.8588
       DOS:  cpu time    0.6279: real time    0.1577
    CHARGE:  cpu time    1.6244: real time    0.4055
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  130.7290: real time   33.0564

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.5282297E-02  (-0.2197665E-01)
 number of electron    3072.0000070 magnetization 
 augmentation part      927.7280893 magnetization 

  free energy =  -0.197041161958E+04  energy without entropy=  -0.197061826597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4060: real time    0.1059
    SETDIJ:  cpu time    0.3332: real time    0.0840
     EDDAV:  cpu time  127.1779: real time   32.1296
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6260: real time    0.4066
    MIXING:  cpu time    0.1413: real time    0.0355
    --------------------------------------------
      LOOP:  cpu time  129.7015: real time   32.7660

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2016499E-01  (-0.2045118E-01)
 number of electron    3072.0000071 magnetization 
 augmentation part      927.7397393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4553
  1.5025  1.5025  1.1106  1.1106  1.0586  1.0586  0.8478  0.8478  0.6854  0.6460
  0.6460  0.4746  0.4746  0.4166  0.4166  0.3338  0.0997  0.1186  0.1186  0.1450
  0.2686  0.2686  0.2513  0.2513  0.1577  0.1612  0.1706  0.2453  0.2453  0.2304
  0.2304  0.1929  0.2035  0.2035  0.2017  0.2200  0.2116  0.2116  0.2165

  free energy =  -0.197043178457E+04  energy without entropy=  -0.197063694723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4076: real time    0.1064
    SETDIJ:  cpu time    0.3372: real time    0.0855
     EDDAV:  cpu time  123.3181: real time   31.1631
       DOS:  cpu time    0.0290: real time    0.0083
    CHARGE:  cpu time    1.6356: real time    0.4090
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  125.8766: real time   31.8097

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5148274E-03  (-0.1050033E-02)
 number of electron    3072.0000070 magnetization 
 augmentation part      927.7378092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4568
  1.4639  1.4639  1.0495  1.0495  1.0577  1.0577  0.7563  0.7563  0.6496  0.5253
  0.5253  0.5016  0.5016  0.3630  0.1016  0.2782  0.2782  0.1258  0.1347  0.2653
  0.1559  0.1575  0.2551  0.2411  0.2411  0.1808  0.1808  0.2057  0.2057  0.1900
  0.1999  0.2241  0.2162  0.2196  0.2098

  free energy =  -0.197043126974E+04  energy without entropy=  -0.197063729755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4039: real time    0.1054
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  128.5137: real time   32.4645
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6204: real time    0.4052
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  131.0041: real time   33.0918

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.8887245E-04  (-0.1917893E-03)
 number of electron    3072.0000071 magnetization 
 augmentation part      927.7401180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4553
  1.4792  1.4792  1.0893  1.0893  1.0570  1.0570  0.7691  0.7691  0.6587  0.5236
  0.5236  0.5116  0.5116  0.3553  0.1006  0.2938  0.2938  0.1262  0.1343  0.2679
  0.1495  0.1573  0.2544  0.2364  0.2364  0.1750  0.1757  0.2403  0.1918  0.2101
  0.2101  0.2266  0.2196  0.2007  0.2084  0.2084

  free energy =  -0.197043135862E+04  energy without entropy=  -0.197063766783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4059: real time    0.1062
    SETDIJ:  cpu time    0.3689: real time    0.0961
     EDDAV:  cpu time   94.9058: real time   24.0493
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6332: real time    0.4083
    MIXING:  cpu time    0.1273: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time   97.4586: real time   24.6963

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1031810E-03  (-0.6430830E-04)
 number of electron    3072.0000071 magnetization 
 augmentation part      927.7413419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4609
  1.4744  1.4744  1.2068  1.2068  1.0560  1.0560  0.7889  0.7889  0.6739  0.5423
  0.5423  0.5148  0.5148  0.3586  0.3586  0.0983  0.3190  0.1280  0.1280  0.1485
  0.1568  0.2543  0.2543  0.2611  0.2611  0.1740  0.1783  0.2394  0.2332  0.2088
  0.2088  0.1915  0.2006  0.2006  0.2074  0.2239  0.2188

  free energy =  -0.197043125544E+04  energy without entropy=  -0.197063751928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4005: real time    0.1050
    SETDIJ:  cpu time    0.3360: real time    0.0851
     EDDAV:  cpu time   73.5675: real time   18.7159
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   74.3213: real time   18.9103

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.2558908E-04  (-0.1673779E-04)
 number of electron    3072.0000071 magnetization 
 augmentation part      927.7413419 magnetization 

  free energy =  -0.197043122985E+04  energy without entropy=  -0.197063751547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6073: real time    0.4019
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6537: real time    2.1637
    FORCOR:  cpu time    1.0500: real time    0.2632
    FORHAR:  cpu time    0.6111: real time    0.1530
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.43122985 eV

  energy  without entropy=    -1970.63751547  energy(sigma->0) =    -1970.49999172
 
 d Force = 0.2485520E-01[-0.971E-01, 0.147E+00]  d Energy = 0.2496437E-01-0.109E-03
 d Force =-0.4980882E+01[-0.160E+02, 0.607E+01]  d Ewald  =-0.4975939E+01-0.494E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0978: real time    0.2861


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0219: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.431230  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.062030 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.7277: real time   10.9342
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.9500: real time    3.4881
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  756.4411: real time  192.4436


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4499: real time    0.3643
    SETDIJ:  cpu time    1.2184: real time    0.3054
     EDDAV:  cpu time  124.1452: real time   31.3842
       DOS:  cpu time    0.6216: real time    0.1556
    CHARGE:  cpu time    1.5697: real time    0.3940
    MIXING:  cpu time    0.0476: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  129.0528: real time   32.6159

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.2978911E-02  (-0.2054053E-01)
 number of electron    3072.0000192 magnetization 
 augmentation part      927.7308264 magnetization 

  free energy =  -0.197043423435E+04  energy without entropy=  -0.197063836249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3920: real time    0.1045
    SETDIJ:  cpu time    0.3327: real time    0.0816
     EDDAV:  cpu time  127.2068: real time   32.1417
       DOS:  cpu time    0.0188: real time    0.0049
    CHARGE:  cpu time    1.6157: real time    0.4042
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.7057: real time   32.7714

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2146936E-01  (-0.2140678E-01)
 number of electron    3072.0000192 magnetization 
 augmentation part      927.7301684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4660
  1.4362  1.4362  1.3682  1.3682  1.0517  1.0517  0.8208  0.8208  0.7304  0.7304
  0.5362  0.5362  0.4611  0.4290  0.4290  0.3258  0.0920  0.1129  0.2794  0.2662
  0.2662  0.1352  0.1352  0.1468  0.1613  0.2574  0.2453  0.2453  0.1812  0.1907
  0.2017  0.2017  0.2256  0.2256  0.2026  0.2055  0.2176  0.2227  0.2224

  free energy =  -0.197045570370E+04  energy without entropy=  -0.197065999314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5020: real time    0.1424
    SETDIJ:  cpu time    0.3350: real time    0.0847
     EDDAV:  cpu time  125.0507: real time   31.6035
       DOS:  cpu time    0.0182: real time    0.0046
    CHARGE:  cpu time    1.6287: real time    0.4072
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  127.6840: real time   32.2797

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6423864E-03  (-0.1086628E-02)
 number of electron    3072.0000192 magnetization 
 augmentation part      927.7307635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4480
  1.4294  1.3051  1.0736  1.0736  0.9204  0.9204  0.7097  0.7097  0.6116  0.6116
  0.6068  0.4425  0.4425  0.3768  0.3768  0.3338  0.1022  0.1022  0.1522  0.1522
  0.2623  0.2570  0.2399  0.2399  0.1701  0.1831  0.2267  0.2230  0.2230  0.2102
  0.1900  0.2024  0.2024  0.1988  0.1988

  free energy =  -0.197045506132E+04  energy without entropy=  -0.197065979106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3952: real time    0.1030
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  129.0361: real time   32.5915
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6272: real time    0.4074
    MIXING:  cpu time    0.1137: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time  131.5135: real time   33.2177

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.7251254E-04  (-0.1986518E-03)
 number of electron    3072.0000192 magnetization 
 augmentation part      927.7293501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4452
  1.4316  1.2979  1.0759  1.0759  0.8812  0.8812  0.8671  0.6558  0.6558  0.6246
  0.6246  0.5014  0.4196  0.3937  0.3937  0.3311  0.0951  0.1070  0.1299  0.1505
  0.2638  0.1600  0.2543  0.2381  0.2381  0.2375  0.1830  0.2056  0.2056  0.2245
  0.2245  0.2145  0.1904  0.1947  0.1978  0.2026

  free energy =  -0.197045513383E+04  energy without entropy=  -0.197065902266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4134: real time    0.1060
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time   92.5623: real time   23.4664
       DOS:  cpu time    0.0184: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   93.3211: real time   23.6581

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.9221467E-04  (-0.6317375E-04)
 number of electron    3072.0000192 magnetization 
 augmentation part      927.7293501 magnetization 

  free energy =  -0.197045504161E+04  energy without entropy=  -0.197065954057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6160: real time    0.4040
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6362: real time    2.1599
    FORCOR:  cpu time    1.0455: real time    0.2611
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.45504161 eV

  energy  without entropy=    -1970.65954057  energy(sigma->0) =    -1970.52320793
 
 d Force = 0.2331395E-01[-0.100E+00, 0.147E+00]  d Energy = 0.2381177E-01-0.498E-03
 d Force =-0.4855452E+01[-0.159E+02, 0.619E+01]  d Ewald  =-0.4850243E+01-0.521E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0710: real time    0.2769


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.455042  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.085841 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6238: real time   10.9659
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0837: real time    3.5216
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  678.7183: real time  172.7310


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7907: real time    0.2004
    SETDIJ:  cpu time    1.3062: real time    0.3271
     EDDAV:  cpu time  125.6702: real time   31.8615
       DOS:  cpu time    0.5267: real time    0.1317
    CHARGE:  cpu time    1.7216: real time    0.4305
    MIXING:  cpu time    0.0355: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  130.0634: real time   32.9635

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.9761874E-03  (-0.1956503E-01)
 number of electron    3072.0000275 magnetization 
 augmentation part      927.7244181 magnetization 

  free energy =  -0.197045415764E+04  energy without entropy=  -0.197065614212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4579: real time    0.1166
    SETDIJ:  cpu time    0.3333: real time    0.0841
     EDDAV:  cpu time  123.9980: real time   31.3336
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6389: real time    0.4098
    MIXING:  cpu time    0.1339: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  126.5690: real time   31.9818

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2011894E-01  (-0.2024439E-01)
 number of electron    3072.0000275 magnetization 
 augmentation part      927.7167398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4449
  1.4384  1.1507  1.1507  1.1400  1.1400  0.8790  0.8790  0.6946  0.6946  0.6141
  0.6141  0.4655  0.4655  0.4238  0.4238  0.3339  0.0977  0.0977  0.1269  0.2690
  0.2690  0.1515  0.1515  0.2547  0.2429  0.2429  0.1821  0.1821  0.2320  0.2320
  0.1931  0.1931  0.2014  0.2104  0.2104  0.2235  0.2222  0.2130

  free energy =  -0.197047427658E+04  energy without entropy=  -0.197067619479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4073: real time    0.1063
    SETDIJ:  cpu time    0.3347: real time    0.0846
     EDDAV:  cpu time  124.8662: real time   31.5500
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6282: real time    0.4071
    MIXING:  cpu time    0.1343: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  127.3877: real time   32.1859

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3424013E-03  (-0.8125164E-03)
 number of electron    3072.0000275 magnetization 
 augmentation part      927.7182662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4504
  1.4533  1.2121  1.2121  1.0918  1.0918  0.9042  0.9042  0.7700  0.7700  0.6131
  0.6131  0.5828  0.5828  0.3796  0.3796  0.3337  0.3337  0.0983  0.0983  0.2892
  0.1281  0.1452  0.1452  0.1690  0.2546  0.2343  0.2343  0.2375  0.2375  0.1824
  0.1934  0.1934  0.2013  0.2106  0.2106  0.2078  0.2250  0.2220  0.2211

  free energy =  -0.197047393418E+04  energy without entropy=  -0.197067600005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3758: real time    0.0986
    SETDIJ:  cpu time    0.3277: real time    0.0822
     EDDAV:  cpu time  121.9650: real time   30.8217
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6379: real time    0.4095
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  124.4729: real time   31.4538

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6677117E-05  (-0.1135291E-03)
 number of electron    3072.0000275 magnetization 
 augmentation part      927.7169740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4359
  1.6373  1.1817  1.1817  0.8425  0.8425  0.8958  0.7810  0.7810  0.7088  0.5671
  0.5671  0.3452  0.3452  0.3322  0.0979  0.1056  0.3207  0.1216  0.1459  0.1694
  0.1746  0.2628  0.2339  0.2339  0.2516  0.1908  0.1919  0.2001  0.2035  0.2277
  0.2277  0.2320  0.2135  0.2206  0.2206

  free energy =  -0.197047392751E+04  energy without entropy=  -0.197067598427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4188: real time    0.1111
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   81.6626: real time   20.7438
       DOS:  cpu time    0.0165: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   82.4240: real time   20.9406

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4307239E-04  (-0.2700161E-04)
 number of electron    3072.0000275 magnetization 
 augmentation part      927.7169740 magnetization 

  free energy =  -0.197047388443E+04  energy without entropy=  -0.197067585327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6095: real time    0.4024
    FORLOC:  cpu time    0.5504: real time    0.1377
    FORNL :  cpu time    8.6510: real time    2.1636
    FORCOR:  cpu time    1.0487: real time    0.2619
    FORHAR:  cpu time    0.5968: real time    0.1520
    MIXING:  cpu time    0.1134: real time    0.0294
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.47388443 eV

  energy  without entropy=    -1970.67585327  energy(sigma->0) =    -1970.54120738
 
 d Force = 0.1833670E-01[-0.106E+00, 0.143E+00]  d Energy = 0.1884282E-01-0.506E-03
 d Force =-0.4704773E+01[-0.158E+02, 0.635E+01]  d Ewald  =-0.4699626E+01-0.515E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0618: real time    0.2743


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.473884  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.104684 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4417: real time   10.8943
    FEWALD:  cpu time    0.1509: real time    0.0384
    ORTHCH:  cpu time   14.2420: real time    3.5640
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  658.4392: real time  168.3300


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7981: real time    0.2126
    SETDIJ:  cpu time    0.7538: real time    0.1887
     EDDAV:  cpu time  121.5909: real time   30.7692
       DOS:  cpu time    0.7755: real time    0.2407
    CHARGE:  cpu time    1.6189: real time    0.4071
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  125.5914: real time   31.8325

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.7094685E-02  (-0.1876360E-01)
 number of electron    3072.0000271 magnetization 
 augmentation part      927.7070418 magnetization 

  free energy =  -0.197046683282E+04  energy without entropy=  -0.197066647083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4207: real time    0.1111
    SETDIJ:  cpu time    0.3294: real time    0.0827
     EDDAV:  cpu time  124.3236: real time   31.4161
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6196: real time    0.4049
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  126.8337: real time   32.0496

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1905846E-01  (-0.1918007E-01)
 number of electron    3072.0000271 magnetization 
 augmentation part      927.7100237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4383
  1.6453  1.1740  1.1740  0.9705  0.9705  0.8777  0.8777  0.6980  0.6117  0.6117
  0.4863  0.4863  0.4956  0.4028  0.3404  0.0976  0.0999  0.1179  0.1515  0.1515
  0.2714  0.1749  0.2581  0.2581  0.2265  0.2265  0.2436  0.2317  0.2317  0.1885
  0.1923  0.1976  0.2048  0.2166  0.2166  0.2214  0.2168

  free energy =  -0.197048589128E+04  energy without entropy=  -0.197068513904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4027: real time    0.1060
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  129.6196: real time   32.7398
       DOS:  cpu time    0.5375: real time    2.8282
    CHARGE:  cpu time    1.4281: real time    0.4468
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  132.4474: real time   36.2359

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.5291541E-03  (-0.9356834E-03)
 number of electron    3072.0000271 magnetization 
 augmentation part      927.7064883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4414
  1.6276  1.1660  1.1660  0.9552  0.9552  0.9918  0.8286  0.7361  0.7361  0.5859
  0.5859  0.5066  0.4517  0.4517  0.3676  0.0948  0.0964  0.3241  0.1197  0.1496
  0.1496  0.2623  0.2623  0.1750  0.2240  0.2240  0.1868  0.1908  0.1938  0.2444
  0.2343  0.2343  0.2047  0.2113  0.2202  0.2202  0.2185  0.2185

  free energy =  -0.197048536213E+04  energy without entropy=  -0.197068483187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3992: real time    0.1059
    SETDIJ:  cpu time    0.3330: real time    0.0821
     EDDAV:  cpu time  122.7634: real time   31.0342
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6054: real time    0.4021
    MIXING:  cpu time    0.1294: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  125.2454: real time   31.6620

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5534821E-04  (-0.1287443E-03)
 number of electron    3072.0000271 magnetization 
 augmentation part      927.7064516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4405
  1.6269  1.1515  1.1515  1.0766  0.9017  0.9017  0.8526  0.8526  0.8246  0.5789
  0.5789  0.4741  0.4741  0.4533  0.4047  0.3272  0.0948  0.0948  0.1191  0.1443
  0.2651  0.2651  0.2199  0.2199  0.1588  0.1734  0.1734  0.2390  0.2390  0.2387
  0.2352  0.1893  0.1908  0.2239  0.2183  0.2183  0.2054  0.2100  0.2100

  free energy =  -0.197048541748E+04  energy without entropy=  -0.197068492600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1049
    SETDIJ:  cpu time    0.3363: real time    0.0851
     EDDAV:  cpu time   80.3128: real time   20.4015
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.0767: real time   20.5959

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3987952E-04  (-0.2755104E-04)
 number of electron    3072.0000271 magnetization 
 augmentation part      927.7064516 magnetization 

  free energy =  -0.197048537760E+04  energy without entropy=  -0.197068493513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6177: real time    0.4045
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6415: real time    2.1614
    FORCOR:  cpu time    1.0523: real time    0.2632
    FORHAR:  cpu time    0.6058: real time    0.1515
    MIXING:  cpu time    0.1460: real time    0.0365
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.48537760 eV

  energy  without entropy=    -1970.68493513  energy(sigma->0) =    -1970.55189677
 
 d Force = 0.1110430E-01[-0.115E+00, 0.137E+00]  d Energy = 0.1149316E-01-0.389E-03
 d Force =-0.4493273E+01[-0.155E+02, 0.655E+01]  d Ewald  =-0.4488339E+01-0.493E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0541: real time    0.2716


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.485378  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.116177 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6145: real time   10.9483
    FEWALD:  cpu time    0.1507: real time    0.0382
    ORTHCH:  cpu time   13.9759: real time    3.4960
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  658.0849: real time  170.4279


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7262: real time    0.1835
    SETDIJ:  cpu time    1.1235: real time    0.2810
     EDDAV:  cpu time  127.8138: real time   32.3421
       DOS:  cpu time    0.3039: real time    0.1112
    CHARGE:  cpu time    1.6463: real time    0.4139
    MIXING:  cpu time    0.0454: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  131.6613: real time   33.3436

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1638744E-01  (-0.1974504E-01)
 number of electron    3072.0000241 magnetization 
 augmentation part      927.6978177 magnetization 

  free energy =  -0.197046903004E+04  energy without entropy=  -0.197066641477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4072: real time    0.1069
    SETDIJ:  cpu time    0.3296: real time    0.0827
     EDDAV:  cpu time  127.2336: real time   32.1475
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6350: real time    0.4088
    MIXING:  cpu time    0.1261: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  129.7494: real time   32.7821

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2022904E-01  (-0.2075224E-01)
 number of electron    3072.0000241 magnetization 
 augmentation part      927.6931582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4288
  1.3133  1.3133  0.9065  0.9065  0.8614  0.8614  0.8652  0.5958  0.5958  0.6218
  0.6218  0.4411  0.4411  0.4109  0.3545  0.0969  0.1233  0.3030  0.1418  0.1492
  0.2657  0.2545  0.2545  0.1689  0.1727  0.2160  0.2160  0.2343  0.2343  0.2396
  0.1885  0.2229  0.2229  0.2090  0.2090  0.2043

  free energy =  -0.197048925908E+04  energy without entropy=  -0.197068679969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4099: real time    0.1105
    SETDIJ:  cpu time    0.3361: real time    0.0850
     EDDAV:  cpu time  129.0413: real time   32.6006
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6227: real time    0.4057
    MIXING:  cpu time    0.1319: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  131.5590: real time   33.2395

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1293911E-03  (-0.7657496E-03)
 number of electron    3072.0000241 magnetization 
 augmentation part      927.6953643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4358
  1.3295  1.3295  0.9817  0.9817  0.8473  0.8473  0.8652  0.6626  0.6626  0.6664
  0.6664  0.4322  0.4322  0.4494  0.3472  0.3284  0.3284  0.0949  0.1222  0.1395
  0.1478  0.2610  0.2610  0.1660  0.1745  0.2161  0.2161  0.2329  0.2329  0.2388
  0.1892  0.2237  0.2237  0.2146  0.2048  0.2048  0.2030

  free energy =  -0.197048912969E+04  energy without entropy=  -0.197068670038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5214: real time    0.1381
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  121.4391: real time   30.6921
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6349: real time    0.4085
    MIXING:  cpu time    0.1328: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  124.0705: real time   31.3579

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1013430E-04  (-0.1071737E-03)
 number of electron    3072.0000241 magnetization 
 augmentation part      927.6942991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4351
  1.3635  1.3635  1.0083  1.0083  0.8714  0.8037  0.8037  0.7050  0.7050  0.6686
  0.6686  0.4358  0.4358  0.4522  0.3805  0.3176  0.3176  0.0979  0.1164  0.1348
  0.1497  0.2770  0.2607  0.2607  0.1649  0.1708  0.2166  0.2166  0.2323  0.2323
  0.1891  0.2283  0.2283  0.2009  0.2120  0.2120  0.2082  0.2147

  free energy =  -0.197048913983E+04  energy without entropy=  -0.197068691716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4010: real time    0.1068
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time   81.5813: real time   20.7228
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   82.3264: real time   20.9158

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4233979E-04  (-0.2954368E-04)
 number of electron    3072.0000241 magnetization 
 augmentation part      927.6942991 magnetization 

  free energy =  -0.197048909749E+04  energy without entropy=  -0.197068687848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6106: real time    0.4027
    FORLOC:  cpu time    0.5509: real time    0.1378
    FORNL :  cpu time    8.6101: real time    2.1535
    FORCOR:  cpu time    1.0572: real time    0.2648
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1357: real time    0.0339
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.48909749 eV

  energy  without entropy=    -1970.68687848  energy(sigma->0) =    -1970.55502448
 
 d Force = 0.3063913E-02[-0.122E+00, 0.128E+00]  d Energy = 0.3719890E-02-0.656E-03
 d Force =-0.4213728E+01[-0.153E+02, 0.682E+01]  d Ewald  =-0.4209251E+01-0.448E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0724: real time    0.2778


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0228: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.489097  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.119897 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3443: real time   10.9122
    FEWALD:  cpu time    0.1488: real time    0.0376
    ORTHCH:  cpu time   13.6992: real time    3.4304
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  665.7521: real time  169.5860


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3831: real time    0.0964
    SETDIJ:  cpu time    1.2413: real time    0.3105
     EDDAV:  cpu time  121.7972: real time   30.8642
       DOS:  cpu time    0.0028: real time    0.0031
    CHARGE:  cpu time    1.7388: real time    0.4371
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  125.2134: real time   31.7239

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.2204917E-01  (-0.1774780E-01)
 number of electron    3072.0000132 magnetization 
 augmentation part      927.6840550 magnetization 

  free energy =  -0.197046709066E+04  energy without entropy=  -0.197066478683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4836: real time    0.1318
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  127.1842: real time   32.1330
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6198: real time    0.4050
    MIXING:  cpu time    0.1504: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.7824: real time   32.7936

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1903419E-01  (-0.1910109E-01)
 number of electron    3072.0000131 magnetization 
 augmentation part      927.6751254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4394
  1.3831  1.3831  1.0526  1.0526  0.8511  0.8511  0.6818  0.6818  0.7011  0.6310
  0.4859  0.4859  0.3682  0.3682  0.3330  0.1078  0.2978  0.1371  0.1371  0.1320
  0.2820  0.2599  0.2455  0.1755  0.1739  0.2148  0.2148  0.1886  0.2204  0.2204
  0.2198  0.2198  0.2062  0.2062  0.2091

  free energy =  -0.197048612485E+04  energy without entropy=  -0.197068274200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4058: real time    0.1065
    SETDIJ:  cpu time    0.3305: real time    0.0833
     EDDAV:  cpu time  123.6079: real time   31.2439
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6375: real time    0.4097
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  126.1236: real time   31.8791

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4236004E-03  (-0.9387404E-03)
 number of electron    3072.0000132 magnetization 
 augmentation part      927.6755752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4410
  1.4210  1.4210  1.0484  1.0484  0.8565  0.8565  0.6709  0.6709  0.6708  0.6708
  0.5198  0.5198  0.4692  0.3680  0.3680  0.1042  0.2944  0.2944  0.1265  0.1373
  0.1401  0.2672  0.2532  0.1741  0.1741  0.2148  0.2148  0.2273  0.2273  0.1860
  0.2219  0.2082  0.2082  0.2139  0.2105  0.1980

  free energy =  -0.197048570125E+04  energy without entropy=  -0.197068333528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3964: real time    0.1052
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  123.0303: real time   31.0938
       DOS:  cpu time    0.0162: real time    0.0046
    CHARGE:  cpu time    1.6288: real time    0.4055
    MIXING:  cpu time    0.1298: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time  125.5273: real time   31.7233

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1532724E-04  (-0.1550295E-03)
 number of electron    3072.0000132 magnetization 
 augmentation part      927.6746837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4400
  1.4246  1.4246  1.0588  1.0588  0.9012  0.9012  0.6635  0.6635  0.6965  0.6965
  0.5218  0.5218  0.5250  0.3683  0.3683  0.1029  0.2872  0.2872  0.1229  0.1316
  0.1316  0.2633  0.2633  0.1677  0.2324  0.2324  0.1777  0.2067  0.2067  0.1850
  0.2194  0.2194  0.2214  0.2021  0.2034  0.2103  0.2103

  free energy =  -0.197048568592E+04  energy without entropy=  -0.197068279321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4156: real time    0.1084
    SETDIJ:  cpu time    0.3307: real time    0.0832
     EDDAV:  cpu time   81.5926: real time   20.7273
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   82.3563: real time   20.9232

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.5514204E-04  (-0.3084049E-04)
 number of electron    3072.0000132 magnetization 
 augmentation part      927.6746837 magnetization 

  free energy =  -0.197048563078E+04  energy without entropy=  -0.197068306455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6182: real time    0.4046
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6377: real time    2.1605
    FORCOR:  cpu time    1.0494: real time    0.2620
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1308: real time    0.0327
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.48563078 eV

  energy  without entropy=    -1970.68306455  energy(sigma->0) =    -1970.55144204
 
 d Force =-0.3540356E-02[-0.128E+00, 0.121E+00]  d Energy =-0.3466706E-02-0.736E-04
 d Force =-0.3829049E+01[-0.148E+02, 0.719E+01]  d Ewald  =-0.3825147E+01-0.390E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0671: real time    0.2757


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.485631  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.116431 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.5600: real time   10.9390
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.8848: real time    3.4730
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  655.7859: real time  167.0626


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time    1.7084: real time    0.4425
    SETDIJ:  cpu time    1.1856: real time    0.2993
     EDDAV:  cpu time  120.6118: real time   30.5246
       DOS:  cpu time    0.6906: real time    0.1722
    CHARGE:  cpu time    1.5710: real time    0.3928
    MIXING:  cpu time    0.0480: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  125.8186: real time   31.8444

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.2850449E-01  (-0.1731730E-01)
 number of electron    3071.9999945 magnetization 
 augmentation part      927.6485025 magnetization 

  free energy =  -0.197045718144E+04  energy without entropy=  -0.197065505497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1063
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  125.7705: real time   31.7737
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6387: real time    0.4097
    MIXING:  cpu time    0.1363: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  128.2899: real time   32.4097

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1895179E-01  (-0.1954899E-01)
 number of electron    3071.9999946 magnetization 
 augmentation part      927.6538628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4444
  1.4446  1.4446  1.0914  1.0914  0.9927  0.9927  0.6730  0.6730  0.6958  0.6958
  0.5589  0.5589  0.4598  0.4598  0.3478  0.3478  0.0948  0.3292  0.3027  0.1205
  0.1296  0.1377  0.2568  0.2568  0.2561  0.2511  0.1682  0.1749  0.1808  0.2209
  0.2209  0.2219  0.2219  0.1938  0.2175  0.2175  0.2071  0.2112  0.2102

  free energy =  -0.197047613323E+04  energy without entropy=  -0.197067452972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4099: real time    0.1084
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  121.4284: real time   30.6921
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6207: real time    0.4055
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  123.9518: real time   31.3294

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2894283E-04  (-0.5949202E-03)
 number of electron    3071.9999946 magnetization 
 augmentation part      927.6554331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4455
  1.4215  1.4215  1.0534  0.8875  0.8875  0.8617  0.7624  0.7624  0.6460  0.6460
  0.5978  0.4556  0.4556  0.0984  0.3441  0.3307  0.3038  0.1363  0.1363  0.2391
  0.2391  0.1585  0.1640  0.2462  0.2462  0.1759  0.2230  0.2230  0.1854  0.2305
  0.2223  0.2088  0.2088  0.2078  0.2039

  free energy =  -0.197047616217E+04  energy without entropy=  -0.197067419661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3997: real time    0.1063
    SETDIJ:  cpu time    0.3588: real time    0.0925
     EDDAV:  cpu time  116.5578: real time   29.4728
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  117.3341: real time   29.6762

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1610344E-04  (-0.8745407E-04)
 number of electron    3071.9999946 magnetization 
 augmentation part      927.6554331 magnetization 

  free energy =  -0.197047617827E+04  energy without entropy=  -0.197067444309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6096: real time    0.4025
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.6523: real time    2.1638
    FORCOR:  cpu time    1.0531: real time    0.2640
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1209: real time    0.0303
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.47617827 eV

  energy  without entropy=    -1970.67444309  energy(sigma->0) =    -1970.54226655
 
 d Force =-0.9941591E-02[-0.135E+00, 0.116E+00]  d Energy =-0.9452506E-02-0.489E-03
 d Force =-0.3306305E+01[-0.143E+02, 0.769E+01]  d Ewald  =-0.3303247E+01-0.306E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0588: real time    0.2731


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.476178  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.106978 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.7463: real time   10.9438
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.8815: real time    3.4722
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  562.7070: real time  143.3719


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3806: real time    0.0969
    SETDIJ:  cpu time    1.2513: real time    0.3134
     EDDAV:  cpu time  129.6625: real time   32.7958
       DOS:  cpu time    0.6945: real time    0.1738
    CHARGE:  cpu time    1.5571: real time    0.3893
    MIXING:  cpu time    0.0458: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  133.5939: real time   33.7814

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3213777E-01  (-0.1691513E-01)
 number of electron    3071.9999595 magnetization 
 augmentation part      927.6438482 magnetization 

  free energy =  -0.197044402441E+04  energy without entropy=  -0.197064477228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4109: real time    0.1074
    SETDIJ:  cpu time    0.3277: real time    0.0822
     EDDAV:  cpu time  127.4915: real time   32.2039
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6317: real time    0.4088
    MIXING:  cpu time    0.1274: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  130.0041: real time   32.8379

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1940096E-01  (-0.1900648E-01)
 number of electron    3071.9999593 magnetization 
 augmentation part      927.6441819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4354
  1.4168  1.4168  1.0029  0.9410  0.8829  0.8829  0.7844  0.7844  0.6488  0.6488
  0.5785  0.4582  0.4582  0.3486  0.0988  0.3308  0.3031  0.2524  0.2524  0.1344
  0.1344  0.2709  0.2634  0.1535  0.1629  0.2293  0.2293  0.1714  0.1809  0.2299
  0.1886  0.2113  0.2113  0.2026  0.2026  0.2185  0.2221

  free energy =  -0.197046342537E+04  energy without entropy=  -0.197066455499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3889: real time    0.1066
    SETDIJ:  cpu time    0.3364: real time    0.0817
     EDDAV:  cpu time  125.2529: real time   31.6506
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6249: real time    0.4066
    MIXING:  cpu time    0.1338: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  127.7566: real time   32.2837

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1175425E-02  (-0.1181349E-02)
 number of electron    3071.9999594 magnetization 
 augmentation part      927.6415120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4384
  1.4333  1.4333  1.0110  0.9507  0.8916  0.8916  0.8158  0.8158  0.6529  0.6529
  0.5652  0.5394  0.4143  0.4143  0.3517  0.3343  0.3343  0.0978  0.1021  0.1336
  0.2802  0.2654  0.2391  0.2391  0.1598  0.1656  0.1656  0.2311  0.2311  0.1802
  0.2318  0.1881  0.2004  0.2004  0.2070  0.2070  0.2081  0.2226

  free energy =  -0.197046224995E+04  energy without entropy=  -0.197066279245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4181: real time    0.1092
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  122.8494: real time   31.0576
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6330: real time    0.4083
    MIXING:  cpu time    0.1380: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  125.3824: real time   31.6958

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2812152E-04  (-0.1705522E-03)
 number of electron    3071.9999594 magnetization 
 augmentation part      927.6427336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  1.4460  1.4460  0.9553  0.9553  1.0214  0.9516  0.8587  0.8587  0.6606  0.6606
  0.5806  0.5111  0.4646  0.4646  0.3515  0.3301  0.3301  0.0987  0.1022  0.1306
  0.2890  0.1528  0.1528  0.2641  0.2367  0.2367  0.1658  0.2256  0.2256  0.1786
  0.2332  0.2292  0.2080  0.2080  0.1875  0.1958  0.2223  0.2119  0.2048

  free energy =  -0.197046227807E+04  energy without entropy=  -0.197066271466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4123: real time    0.1073
    SETDIJ:  cpu time    0.3357: real time    0.0848
     EDDAV:  cpu time   86.8206: real time   22.0311
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   87.5857: real time   22.2276

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.7889955E-04  (-0.3950813E-04)
 number of electron    3071.9999594 magnetization 
 augmentation part      927.6427336 magnetization 

  free energy =  -0.197046219917E+04  energy without entropy=  -0.197066293488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6068: real time    0.4019
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6468: real time    2.1626
    FORCOR:  cpu time    1.0505: real time    0.2626
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.46219917 eV

  energy  without entropy=    -1970.66293488  energy(sigma->0) =    -1970.52911107
 
 d Force =-0.1489289E-01[-0.139E+00, 0.110E+00]  d Energy =-0.1397911E-01-0.914E-03
 d Force =-0.2607871E+01[-0.136E+02, 0.835E+01]  d Ewald  =-0.2605690E+01-0.218E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1003: real time    0.2870


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0213: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.462199  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.092999 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4742: real time   10.9538
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.8870: real time    3.4739
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  671.0678: real time  170.8733


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3129: real time    0.3316
    SETDIJ:  cpu time    1.5167: real time    0.3902
     EDDAV:  cpu time  128.9454: real time   32.6013
       DOS:  cpu time    0.3898: real time    0.1052
    CHARGE:  cpu time    1.5688: real time    0.3944
    MIXING:  cpu time    0.0448: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  133.7806: real time   33.8344

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3649973E-01  (-0.1939541E-01)
 number of electron    3071.9999313 magnetization 
 augmentation part      927.6406270 magnetization 

  free energy =  -0.197042577834E+04  energy without entropy=  -0.197063071726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4064: real time    0.1097
    SETDIJ:  cpu time    0.3254: real time    0.0814
     EDDAV:  cpu time  125.7552: real time   31.7719
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6228: real time    0.4058
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.2515: real time   32.4044

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2341319E-01  (-0.2204431E-01)
 number of electron    3071.9999314 magnetization 
 augmentation part      927.6379056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4330
  1.3701  1.3701  1.0109  1.0109  0.8841  0.8841  0.7554  0.6861  0.6861  0.5292
  0.5292  0.5980  0.4505  0.3562  0.0968  0.1088  0.2846  0.2682  0.2682  0.1465
  0.1465  0.2425  0.2425  0.1561  0.1653  0.2398  0.2398  0.2208  0.2208  0.1858
  0.1941  0.1970  0.2083  0.2083  0.2162  0.2109

  free energy =  -0.197044919153E+04  energy without entropy=  -0.197065505382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4137: real time    0.1082
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  125.2460: real time   31.6482
       DOS:  cpu time    0.5450: real time   25.2292
    CHARGE:  cpu time    1.5562: real time    0.3918
    MIXING:  cpu time    0.1307: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time  128.2172: real time   57.4915

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2394125E-02  (-0.1984582E-02)
 number of electron    3071.9999313 magnetization 
 augmentation part      927.6419565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4329
  1.3703  1.3703  1.0036  1.0036  0.9036  0.9036  0.7471  0.6852  0.6852  0.5289
  0.5289  0.5671  0.5538  0.4282  0.3466  0.0973  0.1066  0.1338  0.1464  0.2442
  0.2442  0.1573  0.1617  0.2672  0.2569  0.2569  0.2224  0.2224  0.2384  0.1842
  0.1879  0.1965  0.2068  0.2068  0.2162  0.2162  0.2214

  free energy =  -0.197044679740E+04  energy without entropy=  -0.197065141127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8336: real time    0.7790
    SETDIJ:  cpu time    0.3367: real time    0.0852
     EDDAV:  cpu time  135.5190: real time   34.2360
       DOS:  cpu time    0.0159: real time    0.0044
    CHARGE:  cpu time    1.6194: real time    0.4048
    MIXING:  cpu time    0.1329: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  138.4572: real time   35.5425

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.8966448E-04  (-0.2517412E-03)
 number of electron    3071.9999313 magnetization 
 augmentation part      927.6392832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4307
  1.3685  1.3685  0.9906  0.9906  0.9320  0.9320  0.7444  0.6588  0.6588  0.5421
  0.5421  0.6640  0.5835  0.4380  0.3555  0.0964  0.1079  0.1311  0.2403  0.2403
  0.1517  0.1517  0.2661  0.2605  0.2605  0.1611  0.2250  0.2250  0.2370  0.2177
  0.2177  0.2220  0.1808  0.2136  0.2044  0.2044  0.1915  0.1915

  free energy =  -0.197044688707E+04  energy without entropy=  -0.197065209012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4259: real time    0.1125
    SETDIJ:  cpu time    0.3368: real time    0.0852
     EDDAV:  cpu time   85.0828: real time   21.5922
       DOS:  cpu time    0.0155: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   85.8610: real time   21.7938

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4811678E-04  (-0.3521616E-04)
 number of electron    3071.9999313 magnetization 
 augmentation part      927.6392832 magnetization 

  free energy =  -0.197044683895E+04  energy without entropy=  -0.197065173643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6175: real time    0.4044
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6360: real time    2.1606
    FORCOR:  cpu time    1.0887: real time    0.2756
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1353: real time    0.0338
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.44683895 eV

  energy  without entropy=    -1970.65173643  energy(sigma->0) =    -1970.51513811
 
 d Force =-0.1602391E-01[-0.139E+00, 0.107E+00]  d Energy =-0.1536021E-01-0.664E-03
 d Force =-0.1721032E+01[-0.126E+02, 0.920E+01]  d Ewald  =-0.1719860E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0703: real time    0.2777


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.446839  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.077639 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.7229: real time   10.9033
    FEWALD:  cpu time    0.1499: real time    0.0380
    ORTHCH:  cpu time   14.1971: real time    3.5504
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  682.6300: real time  199.3340


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0591: real time    0.2667
    SETDIJ:  cpu time    1.2524: real time    0.3133
     EDDAV:  cpu time  128.1119: real time   32.3840
       DOS:  cpu time    0.3931: real time    0.1357
    CHARGE:  cpu time    1.5512: real time    0.3902
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  132.4182: real time   33.5026

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3325409E-01  (-0.1874861E-01)
 number of electron    3071.9999276 magnetization 
 augmentation part      927.6459348 magnetization 

  free energy =  -0.197041363298E+04  energy without entropy=  -0.197062393651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4559: real time    0.1225
    SETDIJ:  cpu time    0.3362: real time    0.0850
     EDDAV:  cpu time  127.4104: real time   32.1916
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1488: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  130.0053: real time   32.8500

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2064751E-01  (-0.2120441E-01)
 number of electron    3071.9999277 magnetization 
 augmentation part      927.6368714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4179
  1.3064  1.0521  0.9695  0.9695  0.7883  0.7883  0.7007  0.7007  0.5491  0.5491
  0.5024  0.5024  0.5296  0.3268  0.3268  0.1004  0.1177  0.1177  0.2815  0.2815
  0.2808  0.2381  0.2381  0.2489  0.1576  0.1620  0.2332  0.2332  0.1804  0.1804
  0.2120  0.2005  0.2005  0.1977  0.2019

  free energy =  -0.197043428049E+04  energy without entropy=  -0.197064485180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1070
    SETDIJ:  cpu time    0.3297: real time    0.0829
     EDDAV:  cpu time  124.8571: real time   31.5497
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6246: real time    0.4062
    MIXING:  cpu time    0.1239: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  127.3613: real time   32.1810

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1044107E-03  (-0.8595683E-03)
 number of electron    3071.9999276 magnetization 
 augmentation part      927.6358481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4193
  1.2955  1.0812  0.9714  0.9714  0.8040  0.8040  0.7118  0.7118  0.6043  0.6043
  0.5158  0.5158  0.5310  0.3604  0.3265  0.3265  0.1007  0.1158  0.1158  0.2825
  0.2825  0.2363  0.2363  0.2499  0.1579  0.1579  0.2360  0.2360  0.1739  0.1739
  0.2105  0.1911  0.2018  0.2018  0.2038  0.1966

  free energy =  -0.197043417608E+04  energy without entropy=  -0.197064446113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1069
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  123.4200: real time   31.1907
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6393: real time    0.4099
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  125.9274: real time   31.8250

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7929746E-05  (-0.1536871E-03)
 number of electron    3071.9999276 magnetization 
 augmentation part      927.6331063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4188
  1.2578  1.1280  0.9757  0.9757  0.8261  0.8261  0.6669  0.6669  0.7114  0.7114
  0.5171  0.5171  0.5291  0.3516  0.3231  0.3231  0.0981  0.1158  0.1158  0.2773
  0.2773  0.2689  0.2689  0.2386  0.2386  0.1485  0.1605  0.1605  0.1782  0.1782
  0.2252  0.2252  0.2010  0.2010  0.1966  0.2036  0.2118

  free energy =  -0.197043416815E+04  energy without entropy=  -0.197064447533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4085: real time    0.1066
    SETDIJ:  cpu time    0.3354: real time    0.0850
     EDDAV:  cpu time   83.2586: real time   21.1360
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   84.0200: real time   21.3321

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.5561294E-04  (-0.3243543E-04)
 number of electron    3071.9999276 magnetization 
 augmentation part      927.6331063 magnetization 

  free energy =  -0.197043411254E+04  energy without entropy=  -0.197064456166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5960: real time    0.3995
    FORLOC:  cpu time    0.5524: real time    0.1373
    FORNL :  cpu time    8.6717: real time    2.1692
    FORCOR:  cpu time    1.1402: real time    0.2887
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1298: real time    0.0325
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.43411254 eV

  energy  without entropy=    -1970.64456166  energy(sigma->0) =    -1970.50426224
 
 d Force =-0.1352519E-01[-0.136E+00, 0.109E+00]  d Energy =-0.1272642E-01-0.799E-03
 d Force =-0.6237250E+00[-0.115E+02, 0.102E+02]  d Ewald  =-0.6234936E+00-0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0626: real time    0.2746


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0211: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.434113  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.064912 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.5113: real time   10.9097
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   13.9889: real time    3.5017
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  667.0090: real time  169.8209


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8623: real time    0.2297
    SETDIJ:  cpu time    1.2074: real time    0.3022
     EDDAV:  cpu time  123.2160: real time   31.1531
       DOS:  cpu time    0.3925: real time    0.1330
    CHARGE:  cpu time    1.5673: real time    0.3942
    MIXING:  cpu time    0.0465: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  127.2945: real time   32.2246

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.2695025E-01  (-0.1737594E-01)
 number of electron    3071.9999435 magnetization 
 augmentation part      927.6262121 magnetization 

  free energy =  -0.197040721790E+04  energy without entropy=  -0.197062428429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4048: real time    0.1058
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  122.3796: real time   30.9326
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6194: real time    0.4050
    MIXING:  cpu time    0.1385: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  124.8860: real time   31.5640

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1959772E-01  (-0.2009162E-01)
 number of electron    3071.9999434 magnetization 
 augmentation part      927.6293785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4277
  1.2618  1.1295  1.0103  1.0103  0.8851  0.8851  0.8062  0.8062  0.7107  0.7107
  0.4728  0.4728  0.5055  0.4556  0.4556  0.3284  0.3284  0.1007  0.1166  0.1166
  0.2997  0.2997  0.1304  0.2747  0.1592  0.1639  0.2332  0.2332  0.2419  0.2419
  0.1792  0.1792  0.2291  0.2291  0.2019  0.2019  0.1977  0.2024  0.2118

  free energy =  -0.197042681562E+04  energy without entropy=  -0.197064395078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4209: real time    0.1103
    SETDIJ:  cpu time    0.3257: real time    0.0816
     EDDAV:  cpu time  121.6817: real time   30.7533
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6351: real time    0.4089
    MIXING:  cpu time    0.1501: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  124.2304: real time   31.3959

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.8174434E-04  (-0.5179942E-03)
 number of electron    3071.9999435 magnetization 
 augmentation part      927.6288153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4126
  1.0545  1.0545  0.9449  0.9449  0.9008  0.7989  0.7989  0.6418  0.6418  0.4959
  0.4803  0.4803  0.4034  0.4034  0.3154  0.3154  0.1046  0.1288  0.1288  0.1358
  0.2832  0.1628  0.2605  0.2395  0.2395  0.1819  0.1819  0.2356  0.2356  0.2196
  0.2196  0.2134  0.1920  0.2021  0.2021

  free energy =  -0.197042689737E+04  energy without entropy=  -0.197064398535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4088: real time    0.1073
    SETDIJ:  cpu time    0.3354: real time    0.0847
     EDDAV:  cpu time  110.3842: real time   27.9330
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  111.1451: real time   28.1292

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.2803159E-04  (-0.7429959E-04)
 number of electron    3071.9999435 magnetization 
 augmentation part      927.6288153 magnetization 

  free energy =  -0.197042692540E+04  energy without entropy=  -0.197064379299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6043: real time    0.4014
    FORLOC:  cpu time    0.5515: real time    0.1375
    FORNL :  cpu time    8.6551: real time    2.1648
    FORCOR:  cpu time    1.0569: real time    0.2648
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1216: real time    0.0305
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.42692540 eV

  energy  without entropy=    -1970.64379299  energy(sigma->0) =    -1970.49921459
 
 d Force =-0.8128143E-02[-0.130E+00, 0.114E+00]  d Energy =-0.7187139E-02-0.941E-03
 d Force = 0.6820751E+00[-0.101E+02, 0.115E+02]  d Ewald  = 0.6813524E+00 0.723E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0972: real time    0.2858


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0071: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.426925  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.057725 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.5986: real time   10.9211
    FEWALD:  cpu time    0.1507: real time    0.0382
    ORTHCH:  cpu time   14.0430: real time    3.5115
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  554.5598: real time  141.3625


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1092: real time    0.2775
    SETDIJ:  cpu time    0.6733: real time    0.1687
     EDDAV:  cpu time  135.7164: real time   34.2689
       DOS:  cpu time    0.4672: real time    0.1169
    CHARGE:  cpu time    1.5728: real time    0.3932
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  139.5868: real time   35.2375

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2187400E-01  (-0.2068552E-01)
 number of electron    3071.9999444 magnetization 
 augmentation part      927.6283093 magnetization 

  free energy =  -0.197040502336E+04  energy without entropy=  -0.197062971460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3966: real time    0.1077
    SETDIJ:  cpu time    0.3455: real time    0.0858
     EDDAV:  cpu time  127.1531: real time   32.1271
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6147: real time    0.4037
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.6557: real time   32.7608

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2424921E-01  (-0.2413101E-01)
 number of electron    3071.9999444 magnetization 
 augmentation part      927.6260081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  1.0896  1.0896  0.9808  0.9808  0.8974  0.7853  0.7853  0.6240  0.6240  0.5391
  0.5391  0.4157  0.4157  0.3717  0.3717  0.0989  0.3040  0.2950  0.2950  0.1296
  0.1296  0.1287  0.2502  0.2502  0.1622  0.2380  0.2380  0.2409  0.1778  0.1778
  0.2208  0.2208  0.1895  0.2093  0.2017  0.2017  0.2012

  free energy =  -0.197042927257E+04  energy without entropy=  -0.197065331435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4030: real time    0.1049
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  122.3397: real time   30.9234
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6317: real time    0.4080
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  124.8501: real time   31.5554

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8872022E-03  (-0.1164953E-02)
 number of electron    3071.9999444 magnetization 
 augmentation part      927.6249683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4123
  1.0187  1.0187  1.0740  1.0740  0.9577  0.8042  0.8042  0.6306  0.6306  0.5698
  0.5698  0.4312  0.4312  0.4204  0.4204  0.3262  0.3262  0.0971  0.2983  0.1285
  0.1285  0.1318  0.2428  0.2428  0.1501  0.2499  0.2499  0.1709  0.2364  0.2233
  0.2233  0.1813  0.1860  0.2143  0.2001  0.2001  0.2018  0.2018

  free energy =  -0.197042838537E+04  energy without entropy=  -0.197065307653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4064: real time    0.1058
    SETDIJ:  cpu time    0.3314: real time    0.0835
     EDDAV:  cpu time  130.2748: real time   32.9038
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6213: real time    0.4056
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  132.7883: real time   33.5373

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.5683315E-04  (-0.1570233E-03)
 number of electron    3071.9999444 magnetization 
 augmentation part      927.6263592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4141
  1.0375  1.0375  1.0674  1.0674  1.0021  0.7981  0.7981  0.6508  0.6508  0.6478
  0.6478  0.4511  0.4511  0.3988  0.3988  0.3302  0.3302  0.0913  0.2945  0.1283
  0.1283  0.1327  0.2406  0.2406  0.1540  0.2493  0.2493  0.1698  0.2403  0.1808
  0.1877  0.2234  0.2234  0.2158  0.2158  0.2163  0.1998  0.1998  0.2040

  free energy =  -0.197042844220E+04  energy without entropy=  -0.197065253306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4278: real time    0.1123
    SETDIJ:  cpu time    0.3243: real time    0.0812
     EDDAV:  cpu time   84.3836: real time   21.4178
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   85.1538: real time   21.6158

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3278849E-04  (-0.2869825E-04)
 number of electron    3071.9999444 magnetization 
 augmentation part      927.6263592 magnetization 

  free energy =  -0.197042840942E+04  energy without entropy=  -0.197065276548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6165: real time    0.4045
    FORLOC:  cpu time    0.5454: real time    0.1374
    FORNL :  cpu time    8.6327: real time    2.1576
    FORCOR:  cpu time    1.0482: real time    0.2617
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1481: real time    0.0370
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.42840942 eV

  energy  without entropy=    -1970.65276548  energy(sigma->0) =    -1970.50319477
 
 d Force = 0.1260776E-02[-0.119E+00, 0.122E+00]  d Energy = 0.1484018E-02-0.223E-03
 d Force = 0.2184854E+01[-0.858E+01, 0.129E+02]  d Ewald  = 0.2183247E+01 0.161E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0833: real time    0.2817


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0179: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.428409  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.059209 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4681: real time   10.9501
    FEWALD:  cpu time    0.1503: real time    0.0381
    ORTHCH:  cpu time   14.0993: real time    3.5257
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  679.2292: real time  172.8661


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7440: real time    0.1857
    SETDIJ:  cpu time    1.4152: real time    0.3571
     EDDAV:  cpu time  137.8470: real time   34.8546
       DOS:  cpu time    0.5953: real time    0.1481
    CHARGE:  cpu time    1.5569: real time    0.3895
    MIXING:  cpu time    0.0448: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  142.2055: real time   35.9470

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.7374873E-02  (-0.1894260E-01)
 number of electron    3071.9999252 magnetization 
 augmentation part      927.6331978 magnetization 

  free energy =  -0.197042106733E+04  energy without entropy=  -0.197065249050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4026: real time    0.1049
    SETDIJ:  cpu time    0.3374: real time    0.0854
     EDDAV:  cpu time  127.1871: real time   32.1338
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6362: real time    0.4091
    MIXING:  cpu time    0.1254: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  129.7059: real time   32.7689

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2133544E-01  (-0.2137629E-01)
 number of electron    3071.9999253 magnetization 
 augmentation part      927.6314377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4137
  1.0513  1.0513  0.9708  0.9708  1.0318  0.7833  0.7833  0.7384  0.7384  0.5993
  0.4667  0.4667  0.2989  0.2989  0.0998  0.2989  0.2989  0.1227  0.1348  0.2488
  0.2488  0.1486  0.2710  0.2665  0.1604  0.1716  0.2547  0.2381  0.2233  0.2233
  0.1970  0.1970  0.2168  0.2168  0.2050  0.2010

  free energy =  -0.197044240277E+04  energy without entropy=  -0.197067551769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4058: real time    0.1079
    SETDIJ:  cpu time    0.3330: real time    0.0815
     EDDAV:  cpu time  124.8075: real time   31.5337
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6260: real time    0.4066
    MIXING:  cpu time    0.1285: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  127.3184: real time   32.1665

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5725750E-03  (-0.9509534E-03)
 number of electron    3071.9999252 magnetization 
 augmentation part      927.6278330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4153
  1.0617  1.0617  0.9697  0.9697  0.9817  0.8207  0.8207  0.7439  0.7439  0.6525
  0.4652  0.4652  0.4178  0.3028  0.3028  0.0976  0.2816  0.2816  0.3022  0.1267
  0.1267  0.2765  0.1481  0.1495  0.2641  0.2187  0.2187  0.2396  0.2396  0.1706
  0.2370  0.1850  0.2006  0.2006  0.2152  0.2046  0.2027

  free energy =  -0.197044183019E+04  energy without entropy=  -0.197067331415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4145: real time    0.1091
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  121.7603: real time   30.7795
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6349: real time    0.4088
    MIXING:  cpu time    0.1315: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  124.2846: real time   31.4163

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3643235E-04  (-0.1372729E-03)
 number of electron    3071.9999252 magnetization 
 augmentation part      927.6312307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4164
  1.1093  1.1093  0.9977  0.9977  0.8595  0.8595  0.7984  0.7984  0.7367  0.7367
  0.4628  0.4628  0.4521  0.3080  0.3080  0.2950  0.2950  0.0923  0.3049  0.1197
  0.1288  0.2776  0.2643  0.2171  0.2171  0.1488  0.1641  0.1641  0.1880  0.1880
  0.2465  0.2321  0.2321  0.2333  0.2149  0.2003  0.2003  0.2021

  free energy =  -0.197044186663E+04  energy without entropy=  -0.197067382731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4600: real time    0.1225
    SETDIJ:  cpu time    0.3330: real time    0.0840
     EDDAV:  cpu time   80.5917: real time   20.4697
       DOS:  cpu time    0.0216: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   81.4086: real time   20.6828

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3398367E-04  (-0.2638817E-04)
 number of electron    3071.9999252 magnetization 
 augmentation part      927.6312307 magnetization 

  free energy =  -0.197044183264E+04  energy without entropy=  -0.197067346555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6088: real time    0.4022
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6483: real time    2.1636
    FORCOR:  cpu time    1.0555: real time    0.2644
    FORHAR:  cpu time    0.6065: real time    0.1516
    MIXING:  cpu time    0.1345: real time    0.0336
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.44183264 eV

  energy  without entropy=    -1970.67346555  energy(sigma->0) =    -1970.51904361
 
 d Force = 0.1363675E-01[-0.107E+00, 0.134E+00]  d Energy = 0.1342323E-01 0.214E-03
 d Force = 0.3852306E+01[-0.686E+01, 0.146E+02]  d Ewald  = 0.3849996E+01 0.231E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0866: real time    0.2826


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0367: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.441833  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.072632 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.6264: real time   10.9258
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.1370: real time    3.5374
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  672.0725: real time  171.0678


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7124: real time    0.1798
    SETDIJ:  cpu time    1.2540: real time    0.3137
     EDDAV:  cpu time  128.3867: real time   32.4660
       DOS:  cpu time    0.3194: real time    0.1629
    CHARGE:  cpu time    1.5709: real time    0.3951
    MIXING:  cpu time    0.0492: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time  132.2956: real time   33.5306

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.8126121E-02  (-0.1931005E-01)
 number of electron    3071.9998995 magnetization 
 augmentation part      927.6412287 magnetization 

  free energy =  -0.197044999275E+04  energy without entropy=  -0.197068957772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4137: real time    0.1088
    SETDIJ:  cpu time    0.3369: real time    0.0852
     EDDAV:  cpu time  125.3258: real time   31.6732
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6236: real time    0.4061
    MIXING:  cpu time    0.1506: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  127.8672: real time   32.3150

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2324269E-01  (-0.2251445E-01)
 number of electron    3071.9998994 magnetization 
 augmentation part      927.6335535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4157
  1.2421  0.9867  0.9867  0.9114  0.9114  0.8437  0.8437  0.6226  0.6226  0.5159
  0.5159  0.4374  0.4374  0.3204  0.3204  0.0967  0.3093  0.1204  0.2555  0.2555
  0.1337  0.1505  0.1505  0.2564  0.1844  0.1844  0.1836  0.1966  0.1966  0.2022
  0.2406  0.2347  0.2347  0.2268  0.2184

  free energy =  -0.197047323543E+04  energy without entropy=  -0.197071023140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4123: real time    0.1077
    SETDIJ:  cpu time    0.3419: real time    0.0869
     EDDAV:  cpu time  125.3509: real time   31.6725
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6286: real time    0.4080
    MIXING:  cpu time    0.1142: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time  127.8757: real time   32.3100

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1748912E-02  (-0.1637251E-02)
 number of electron    3071.9998995 magnetization 
 augmentation part      927.6366981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4170
  1.2421  0.9917  0.9917  0.9116  0.9116  0.8521  0.8521  0.6372  0.6372  0.5405
  0.5405  0.4376  0.4129  0.4129  0.3252  0.3252  0.0978  0.1110  0.3121  0.1373
  0.1373  0.2553  0.2553  0.1530  0.1845  0.1845  0.1825  0.1825  0.2509  0.2002
  0.2018  0.2410  0.2169  0.2295  0.2295  0.2269

  free energy =  -0.197047148652E+04  energy without entropy=  -0.197071050940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4091: real time    0.1056
    SETDIJ:  cpu time    0.3305: real time    0.0832
     EDDAV:  cpu time  135.9541: real time   34.3223
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6233: real time    0.4059
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  138.4508: real time   34.9531

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.5947024E-04  (-0.2193048E-03)
 number of electron    3071.9998995 magnetization 
 augmentation part      927.6353048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4183
  1.2403  1.0132  1.0132  0.9181  0.9181  0.8840  0.8840  0.6701  0.6701  0.5839
  0.4829  0.4829  0.4356  0.4356  0.3246  0.3246  0.0972  0.3196  0.1108  0.1376
  0.1376  0.2530  0.2530  0.1530  0.2549  0.1824  0.1824  0.1830  0.1996  0.1996
  0.1960  0.2073  0.2073  0.2375  0.2226  0.2335  0.2289

  free energy =  -0.197047154599E+04  energy without entropy=  -0.197071043215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4004: real time    0.1058
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time   85.5666: real time   21.7172
       DOS:  cpu time    0.0159: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   86.3074: real time   21.9092

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4569953E-04  (-0.3558098E-04)
 number of electron    3071.9998995 magnetization 
 augmentation part      927.6353048 magnetization 

  free energy =  -0.197047150029E+04  energy without entropy=  -0.197071049908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6251: real time    0.4047
    FORLOC:  cpu time    0.5531: real time    0.1384
    FORNL :  cpu time    8.6607: real time    2.1660
    FORCOR:  cpu time    1.0450: real time    0.2609
    FORHAR:  cpu time    0.6073: real time    0.1518
    MIXING:  cpu time    0.1306: real time    0.0327
    OFIELD:  cpu time    0.0014: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.47150029 eV

  energy  without entropy=    -1970.71049908  energy(sigma->0) =    -1970.55116656
 
 d Force = 0.2965203E-01[-0.881E-01, 0.147E+00]  d Energy = 0.2966765E-01-0.156E-04
 d Force = 0.5647192E+01[-0.502E+01, 0.163E+02]  d Ewald  = 0.5644245E+01 0.295E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0863: real time    0.2826


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0075: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.471500  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.102300 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.2249: real time   10.8998
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   13.9901: real time    3.4991
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  679.7141: real time  173.1115


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1842: real time    0.2980
    SETDIJ:  cpu time    1.3103: real time    0.3277
     EDDAV:  cpu time  129.7620: real time   32.7894
       DOS:  cpu time    0.5189: real time    0.1298
    CHARGE:  cpu time    1.5776: real time    0.3945
    MIXING:  cpu time    0.0469: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  134.4026: real time   33.9519

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2452809E-01  (-0.2137733E-01)
 number of electron    3071.9998701 magnetization 
 augmentation part      927.6431820 magnetization 

  free energy =  -0.197049607409E+04  energy without entropy=  -0.197074111592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3978: real time    0.1060
    SETDIJ:  cpu time    0.3362: real time    0.0850
     EDDAV:  cpu time  125.7135: real time   31.7633
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6337: real time    0.4104
    MIXING:  cpu time    0.1418: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  128.2388: real time   32.4033

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2385751E-01  (-0.2435540E-01)
 number of electron    3071.9998701 magnetization 
 augmentation part      927.6391674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4215
  1.2374  1.0957  1.0957  0.9049  0.9049  0.9018  0.9018  0.6790  0.6790  0.5630
  0.4976  0.4976  0.5009  0.4243  0.4243  0.3350  0.3350  0.0918  0.1083  0.3181
  0.1303  0.1446  0.1530  0.2499  0.2499  0.2667  0.1732  0.1849  0.1849  0.1844
  0.2341  0.2341  0.2424  0.2352  0.2352  0.1995  0.2047  0.2169  0.2169

  free energy =  -0.197051993160E+04  energy without entropy=  -0.197076586319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3998: real time    0.1053
    SETDIJ:  cpu time    0.3335: real time    0.0823
     EDDAV:  cpu time  122.6643: real time   30.9979
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6258: real time    0.4065
    MIXING:  cpu time    0.1497: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.1918: real time   31.6337

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.4056201E-04  (-0.6579150E-03)
 number of electron    3071.9998701 magnetization 
 augmentation part      927.6390840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  1.1982  1.1350  1.1350  0.8472  0.8472  0.6748  0.6748  0.6013  0.6013  0.6135
  0.4815  0.4020  0.4020  0.3067  0.3067  0.1005  0.1167  0.3018  0.1445  0.1537
  0.1576  0.1714  0.1888  0.1888  0.2403  0.2403  0.2451  0.2451  0.2433  0.1933
  0.2008  0.2120  0.2181  0.2181  0.2222

  free energy =  -0.197051997216E+04  energy without entropy=  -0.197076555269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1097
    SETDIJ:  cpu time    0.3692: real time    0.0961
     EDDAV:  cpu time  120.6862: real time   30.5026
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6403: real time    0.4101
    MIXING:  cpu time    0.1246: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  123.2482: real time   31.1544

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.8026051E-04  (-0.1068929E-03)
 number of electron    3071.9998701 magnetization 
 augmentation part      927.6402206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4060
  1.2544  1.1436  1.1436  0.8556  0.8556  0.6953  0.6953  0.5826  0.5826  0.6055
  0.4815  0.4098  0.4098  0.3290  0.3290  0.1012  0.1150  0.3079  0.1460  0.1552
  0.1552  0.1827  0.1827  0.2633  0.2422  0.2422  0.1756  0.2462  0.2462  0.1887
  0.2246  0.2246  0.2198  0.2020  0.2074  0.2124

  free energy =  -0.197052005242E+04  energy without entropy=  -0.197076559373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1083
    SETDIJ:  cpu time    0.3280: real time    0.0816
     EDDAV:  cpu time   89.7202: real time   22.7559
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   90.4731: real time   22.9499

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5841721E-04  (-0.4421157E-04)
 number of electron    3071.9998701 magnetization 
 augmentation part      927.6402206 magnetization 

  free energy =  -0.197051999400E+04  energy without entropy=  -0.197076552300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6031: real time    0.4008
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6261: real time    2.1583
    FORCOR:  cpu time    1.0519: real time    0.2624
    FORHAR:  cpu time    0.6097: real time    0.1526
    MIXING:  cpu time    0.1254: real time    0.0314
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.51999400 eV

  energy  without entropy=    -1970.76552300  energy(sigma->0) =    -1970.60183700
 
 d Force = 0.4882505E-01[-0.691E-01, 0.167E+00]  d Energy = 0.4849371E-01 0.331E-03
 d Force = 0.7518072E+01[-0.311E+01, 0.181E+02]  d Ewald  = 0.7514683E+01 0.339E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0854: real time    0.2823


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.519994  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.150794 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.8512: real time   10.9778
    FEWALD:  cpu time    0.1453: real time    0.0377
    ORTHCH:  cpu time   14.1246: real time    3.5331
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  669.1834: real time  170.2888


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0402: real time    0.2634
    SETDIJ:  cpu time    1.0909: real time    0.2722
     EDDAV:  cpu time  129.4624: real time   32.7480
       DOS:  cpu time    0.5679: real time    0.1420
    CHARGE:  cpu time    1.7391: real time    0.4349
    MIXING:  cpu time    0.0469: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  133.9499: real time   33.8729

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4508688E-01  (-0.2175737E-01)
 number of electron    3071.9998393 magnetization 
 augmentation part      927.6479249 magnetization 

  free energy =  -0.197056513930E+04  energy without entropy=  -0.197081618356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4170: real time    0.1091
    SETDIJ:  cpu time    0.3372: real time    0.0854
     EDDAV:  cpu time  125.3927: real time   31.6879
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6255: real time    0.4064
    MIXING:  cpu time    0.1345: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  127.9235: real time   32.3265

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2382267E-01  (-0.2402713E-01)
 number of electron    3071.9998393 magnetization 
 augmentation part      927.6465350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4109
  1.2550  1.1473  1.1473  0.8891  0.8891  0.7745  0.7745  0.6430  0.6430  0.6619
  0.4477  0.4477  0.4138  0.3743  0.3743  0.1025  0.1070  0.2943  0.2943  0.1441
  0.2745  0.1498  0.1567  0.1843  0.1843  0.2399  0.2399  0.2528  0.1770  0.1805
  0.2375  0.2330  0.2330  0.2011  0.2052  0.2052  0.2201  0.2148

  free energy =  -0.197058896197E+04  energy without entropy=  -0.197083974573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4054: real time    0.1064
    SETDIJ:  cpu time    0.3254: real time    0.0816
     EDDAV:  cpu time  122.7674: real time   31.0242
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6386: real time    0.4097
    MIXING:  cpu time    0.1361: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  125.2905: real time   31.6604

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5581981E-04  (-0.6957764E-03)
 number of electron    3071.9998393 magnetization 
 augmentation part      927.6469534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4173
  1.2694  1.1510  1.1510  0.9239  0.9239  0.8075  0.8075  0.6322  0.6322  0.6551
  0.5599  0.5599  0.3846  0.3846  0.3957  0.3509  0.1034  0.1034  0.3001  0.3001
  0.1414  0.1539  0.1539  0.1844  0.1844  0.1766  0.1792  0.2393  0.2393  0.2472
  0.2472  0.2326  0.2326  0.1987  0.2064  0.2064  0.2206  0.2166  0.2166

  free energy =  -0.197058890615E+04  energy without entropy=  -0.197083969973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4920: real time    0.1336
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  117.8800: real time   29.8061
       DOS:  cpu time    0.0158: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  118.7133: real time   30.0257

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.3504194E-04  (-0.9018620E-04)
 number of electron    3071.9998393 magnetization 
 augmentation part      927.6469534 magnetization 

  free energy =  -0.197058894119E+04  energy without entropy=  -0.197083945942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6066: real time    0.4016
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6543: real time    2.1648
    FORCOR:  cpu time    1.0441: real time    0.2613
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1475: real time    0.0369
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.58894119 eV

  energy  without entropy=    -1970.83945942  energy(sigma->0) =    -1970.67244727
 
 d Force = 0.6901114E-01[-0.479E-01, 0.186E+00]  d Energy = 0.6894719E-01 0.640E-04
 d Force = 0.9401026E+01[-0.120E+01, 0.200E+02]  d Ewald  = 0.9397380E+01 0.365E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0830: real time    0.2814


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0350: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.588941  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.219741 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4144: real time   10.9272
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   13.9889: real time    3.4983
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  573.3134: real time  146.0898


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3318: real time    0.3352
    SETDIJ:  cpu time    1.4823: real time    0.3707
     EDDAV:  cpu time  124.9292: real time   31.5912
       DOS:  cpu time    0.7462: real time    0.2119
    CHARGE:  cpu time    1.5592: real time    0.3926
    MIXING:  cpu time    0.0349: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time  130.0961: real time   32.9135

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.6815606E-01  (-0.2279163E-01)
 number of electron    3071.9998353 magnetization 
 augmentation part      927.6611398 magnetization 

  free energy =  -0.197065706221E+04  energy without entropy=  -0.197091119167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4807: real time    0.1275
    SETDIJ:  cpu time    0.3366: real time    0.0851
     EDDAV:  cpu time  127.2709: real time   32.1567
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6154: real time    0.4039
    MIXING:  cpu time    0.1251: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  129.8357: real time   32.8086

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2380583E-01  (-0.2384213E-01)
 number of electron    3071.9998353 magnetization 
 augmentation part      927.6608875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4120
  1.2446  1.1241  1.1241  0.9195  0.9195  0.6751  0.6751  0.5639  0.5639  0.6111
  0.6111  0.4127  0.4127  0.3765  0.3155  0.3155  0.1038  0.1038  0.2759  0.2759
  0.1504  0.1553  0.1677  0.1790  0.1790  0.2438  0.2304  0.2304  0.2056  0.2056
  0.1854  0.2316  0.2236  0.2112  0.2086  0.2009

  free energy =  -0.197068086804E+04  energy without entropy=  -0.197093540534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4625: real time    0.1230
    SETDIJ:  cpu time    0.3358: real time    0.0848
     EDDAV:  cpu time  122.9068: real time   31.0596
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6360: real time    0.4091
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  125.4862: real time   31.7128

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5956641E-03  (-0.1074802E-02)
 number of electron    3071.9998354 magnetization 
 augmentation part      927.6591625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4181
  1.2806  1.1479  1.1479  0.9452  0.9452  0.7003  0.7003  0.5727  0.5727  0.6187
  0.6187  0.4485  0.4485  0.4516  0.3482  0.3199  0.3199  0.1028  0.1028  0.2531
  0.2531  0.1491  0.1552  0.1666  0.1789  0.1789  0.2307  0.2307  0.2118  0.2118
  0.1899  0.1899  0.2034  0.2034  0.2228  0.2228  0.2236

  free energy =  -0.197068027237E+04  energy without entropy=  -0.197093441958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4315: real time    0.1171
    SETDIJ:  cpu time    0.3266: real time    0.0820
     EDDAV:  cpu time  134.2733: real time   33.9039
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6203: real time    0.4052
    MIXING:  cpu time    0.1325: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  136.8026: real time   34.5461

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.4346948E-04  (-0.1463443E-03)
 number of electron    3071.9998353 magnetization 
 augmentation part      927.6596662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4179
  1.2790  1.1552  1.1552  0.9613  0.9613  0.7197  0.7197  0.5760  0.5760  0.6255
  0.6255  0.4958  0.4958  0.4497  0.3187  0.3187  0.1019  0.1019  0.2990  0.2990
  0.1531  0.1531  0.1525  0.2535  0.1776  0.1776  0.2232  0.2232  0.2329  0.2329
  0.2082  0.2082  0.1863  0.2272  0.2169  0.2102  0.2102  0.1989

  free energy =  -0.197068031584E+04  energy without entropy=  -0.197093469969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5879: real time    0.1606
    SETDIJ:  cpu time    0.3352: real time    0.0847
     EDDAV:  cpu time   81.5695: real time   20.7173
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   82.5082: real time   20.9663

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4532200E-04  (-0.2869811E-04)
 number of electron    3071.9998353 magnetization 
 augmentation part      927.6596662 magnetization 

  free energy =  -0.197068027052E+04  energy without entropy=  -0.197093442274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5913: real time    0.3978
    FORLOC:  cpu time    0.5512: real time    0.1378
    FORNL :  cpu time    8.6507: real time    2.1636
    FORCOR:  cpu time    1.0487: real time    0.2618
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1342: real time    0.0336
    OFIELD:  cpu time    0.0014: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.68027052 eV

  energy  without entropy=    -1970.93442274  energy(sigma->0) =    -1970.76498793
 
 d Force = 0.9052310E-01[-0.259E-01, 0.207E+00]  d Energy = 0.9132933E-01-0.806E-03
 d Force = 0.1122864E+02[ 0.637E+00, 0.218E+02]  d Ewald  = 0.1122490E+02 0.374E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0654: real time    0.2753


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.680271  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.311070 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.2393: real time   10.8842
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   14.1328: real time    3.5354
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  672.0648: real time  171.1384


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4181: real time    0.3567
    SETDIJ:  cpu time    0.7961: real time    0.2000
     EDDAV:  cpu time  125.2053: real time   31.7010
       DOS:  cpu time    0.7434: real time    0.2085
    CHARGE:  cpu time    1.5621: real time    0.3931
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  129.7750: real time   32.8718

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.8973942E-01  (-0.2265523E-01)
 number of electron    3071.9998602 magnetization 
 augmentation part      927.6826037 magnetization 

  free energy =  -0.197077005526E+04  energy without entropy=  -0.197102597131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4191: real time    0.1129
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  127.2881: real time   32.1603
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6312: real time    0.4079
    MIXING:  cpu time    0.1506: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.8336: real time   32.8050

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2414658E-01  (-0.2444811E-01)
 number of electron    3071.9998602 magnetization 
 augmentation part      927.6783848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4144
  1.1123  1.1123  0.9417  0.8955  0.8955  0.8363  0.8363  0.6027  0.6027  0.5400
  0.5400  0.3567  0.3567  0.3891  0.3279  0.3279  0.1037  0.2714  0.2421  0.2421
  0.1386  0.1438  0.1518  0.1713  0.2308  0.2308  0.1856  0.2386  0.1939  0.2019
  0.2058  0.2058  0.2284  0.2219  0.2219

  free energy =  -0.197079420184E+04  energy without entropy=  -0.197105043208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4145: real time    0.1123
    SETDIJ:  cpu time    0.3335: real time    0.0842
     EDDAV:  cpu time  126.1243: real time   31.8698
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6258: real time    0.4067
    MIXING:  cpu time    0.1231: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  128.6383: real time   32.5081

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1609423E-03  (-0.8866153E-03)
 number of electron    3071.9998601 magnetization 
 augmentation part      927.6767869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4123
  1.1150  1.1150  0.9552  0.8864  0.8864  0.8267  0.8267  0.6222  0.6222  0.5380
  0.5380  0.4108  0.4108  0.4095  0.3235  0.3235  0.1033  0.1176  0.2575  0.2575
  0.1453  0.2716  0.1526  0.1603  0.1843  0.2289  0.2289  0.2322  0.2322  0.2244
  0.2244  0.1941  0.2060  0.2060  0.2013  0.2045

  free energy =  -0.197079436278E+04  energy without entropy=  -0.197105014014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5958: real time    0.1533
    SETDIJ:  cpu time    0.3307: real time    0.0832
     EDDAV:  cpu time  124.2636: real time   31.3981
       DOS:  cpu time    0.0161: real time    0.0041
    CHARGE:  cpu time    1.6339: real time    0.4085
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  126.9671: real time   32.0789

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1632164E-03  (-0.2473927E-03)
 number of electron    3071.9998602 magnetization 
 augmentation part      927.6778525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4134
  1.1151  1.1151  0.9771  0.9336  0.9336  0.8081  0.8081  0.6613  0.6613  0.5339
  0.5339  0.4566  0.4566  0.4644  0.3224  0.3224  0.2714  0.2714  0.1002  0.1055
  0.1240  0.2724  0.1491  0.1528  0.1661  0.2282  0.2282  0.1867  0.2336  0.2336
  0.2237  0.2237  0.2188  0.1966  0.2019  0.2019  0.2035

  free energy =  -0.197079419957E+04  energy without entropy=  -0.197104970714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4007: real time    0.1061
    SETDIJ:  cpu time    0.3313: real time    0.0833
     EDDAV:  cpu time   96.2887: real time   24.4019
       DOS:  cpu time    0.0178: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   97.0389: real time   24.5961

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.7700064E-04  (-0.7828726E-04)
 number of electron    3071.9998602 magnetization 
 augmentation part      927.6778525 magnetization 

  free energy =  -0.197079412257E+04  energy without entropy=  -0.197104989658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6081: real time    0.4021
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6607: real time    2.1656
    FORCOR:  cpu time    1.0839: real time    0.2721
    FORHAR:  cpu time    0.6060: real time    0.1515
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.79412257 eV

  energy  without entropy=    -1971.04989658  energy(sigma->0) =    -1970.87938057
 
 d Force = 0.1126513E+00[-0.287E-02, 0.228E+00]  d Energy = 0.1138520E+00-0.120E-02
 d Force = 0.1292351E+02[ 0.233E+01, 0.235E+02]  d Ewald  = 0.1291976E+02 0.375E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1002: real time    0.2870


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0097: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.794123  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.424922 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.4935: real time   10.9057
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   14.1253: real time    3.5321
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  679.3419: real time  172.9467


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0782: real time    0.2720
    SETDIJ:  cpu time    0.7337: real time    0.1836
     EDDAV:  cpu time  131.3910: real time   33.2206
       DOS:  cpu time    0.4933: real time    0.1234
    CHARGE:  cpu time    1.5977: real time    0.3995
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  135.3446: real time   34.2119

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1094653E+00  (-0.2329612E-01)
 number of electron    3071.9999060 magnetization 
 augmentation part      927.6985035 magnetization 

  free energy =  -0.197090366484E+04  energy without entropy=  -0.197115891111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1087
    SETDIJ:  cpu time    0.3331: real time    0.0839
     EDDAV:  cpu time  127.3274: real time   32.1646
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6143: real time    0.4036
    MIXING:  cpu time    0.1376: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  129.8443: real time   32.7992

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2508891E-01  (-0.2512522E-01)
 number of electron    3071.9999060 magnetization 
 augmentation part      927.6918859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4109
  1.1275  1.1275  0.9972  0.9373  0.9373  0.8515  0.8515  0.6839  0.6839  0.5578
  0.5578  0.4795  0.4795  0.3841  0.0882  0.0997  0.3277  0.3277  0.3183  0.2860
  0.2860  0.1296  0.1486  0.1525  0.2628  0.1748  0.1748  0.2307  0.2307  0.1877
  0.1903  0.2349  0.2349  0.2203  0.2203  0.2031  0.2068  0.2169  0.2169

  free energy =  -0.197092875375E+04  energy without entropy=  -0.197118418666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4251: real time    0.1109
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  124.4605: real time   31.4502
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6449: real time    0.4113
    MIXING:  cpu time    0.1479: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  127.0224: real time   32.0955

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4180582E-03  (-0.1035354E-02)
 number of electron    3071.9999060 magnetization 
 augmentation part      927.6948582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  1.2217  1.2217  0.9644  0.7308  0.7308  0.8267  0.7443  0.7443  0.6399  0.6399
  0.5159  0.5159  0.3460  0.0979  0.1108  0.2883  0.2883  0.2913  0.2913  0.1280
  0.1327  0.1596  0.1708  0.2364  0.2364  0.1908  0.1908  0.1966  0.2315  0.2315
  0.2083  0.2159  0.2159  0.2240  0.2240

  free energy =  -0.197092833569E+04  energy without entropy=  -0.197118406754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4280: real time    0.1130
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  130.0918: real time   32.8593
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6237: real time    0.4060
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  132.6134: real time   33.4960

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.1154777E-03  (-0.1958549E-03)
 number of electron    3071.9999060 magnetization 
 augmentation part      927.6947543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4108
  1.2269  1.2269  0.9776  0.7660  0.7660  0.8606  0.7764  0.7764  0.6287  0.6287
  0.5213  0.5213  0.3435  0.0979  0.1099  0.1231  0.1288  0.2896  0.2896  0.2842
  0.2842  0.1583  0.1768  0.1768  0.1901  0.1901  0.2407  0.2407  0.2418  0.2418
  0.2291  0.2083  0.2170  0.2170  0.2165  0.2165

  free energy =  -0.197092845117E+04  energy without entropy=  -0.197118323385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1083
    SETDIJ:  cpu time    0.3331: real time    0.0815
     EDDAV:  cpu time   97.9034: real time   24.8006
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6332: real time    0.4084
    MIXING:  cpu time    0.1306: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  100.4237: real time   25.4360

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1034222E-03  (-0.7683089E-04)
 number of electron    3071.9999060 magnetization 
 augmentation part      927.6936932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4167
  1.2350  1.2350  1.0334  0.8119  0.8119  0.9115  0.7893  0.7893  0.6290  0.6290
  0.5299  0.5299  0.3995  0.0880  0.1115  0.1115  0.3118  0.3118  0.2921  0.2921
  0.3088  0.1288  0.1572  0.1692  0.2331  0.2331  0.1809  0.1917  0.1917  0.2320
  0.2320  0.2278  0.2278  0.2099  0.2136  0.2136  0.2154

  free energy =  -0.197092834775E+04  energy without entropy=  -0.197118404131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4520: real time    0.1201
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   80.4985: real time   20.4533
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.2932: real time   20.6592

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.6473390E-05  (-0.2379432E-04)
 number of electron    3071.9999060 magnetization 
 augmentation part      927.6936932 magnetization 

  free energy =  -0.197092834127E+04  energy without entropy=  -0.197118374820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6069: real time    0.4019
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6487: real time    2.1629
    FORCOR:  cpu time    1.0569: real time    0.2648
    FORHAR:  cpu time    0.5957: real time    0.1516
    MIXING:  cpu time    0.1277: real time    0.0318
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.92834127 eV

  energy  without entropy=    -1971.18374820  energy(sigma->0) =    -1971.01347692
 
 d Force = 0.1340834E+00[ 0.186E-01, 0.250E+00]  d Energy = 0.1342187E+00-0.135E-03
 d Force = 0.1439458E+02[ 0.378E+01, 0.250E+02]  d Ewald  = 0.1439099E+02 0.359E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0881: real time    0.2803


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.928341  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.559141 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4780: real time   10.9460
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.9712: real time    3.4946
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  773.3484: real time  196.7538


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4868: real time    0.3737
    SETDIJ:  cpu time    1.2088: real time    0.3032
     EDDAV:  cpu time  131.7371: real time   33.2967
       DOS:  cpu time    0.3895: real time    0.1073
    CHARGE:  cpu time    1.5689: real time    0.3945
    MIXING:  cpu time    0.0474: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  136.4407: real time   34.4878

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1302565E+00  (-0.2151231E-01)
 number of electron    3071.9999777 magnetization 
 augmentation part      927.7193779 magnetization 

  free energy =  -0.197105860423E+04  energy without entropy=  -0.197131144942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1073
    SETDIJ:  cpu time    0.3279: real time    0.0823
     EDDAV:  cpu time  125.5327: real time   31.7185
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6189: real time    0.4049
    MIXING:  cpu time    0.1406: real time    0.0355
    --------------------------------------------
      LOOP:  cpu time  128.0487: real time   32.3529

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2397642E-01  (-0.2393605E-01)
 number of electron    3071.9999777 magnetization 
 augmentation part      927.7162136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4297
  1.2937  1.2937  1.1878  1.1878  0.8177  0.8177  0.8052  0.8052  0.7491  0.5799
  0.5799  0.5676  0.5676  0.0819  0.1002  0.1098  0.3244  0.2932  0.2932  0.2974
  0.2974  0.1262  0.1558  0.1700  0.1721  0.1721  0.2762  0.1940  0.1940  0.2287
  0.2287  0.2060  0.2334  0.2334  0.2172  0.2172  0.2289  0.2266  0.2266

  free energy =  -0.197108258065E+04  energy without entropy=  -0.197133675773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4212: real time    0.1129
    SETDIJ:  cpu time    0.3327: real time    0.0838
     EDDAV:  cpu time  123.5908: real time   31.2355
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6333: real time    0.4084
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  126.1456: real time   31.8827

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8903256E-03  (-0.1399809E-02)
 number of electron    3071.9999777 magnetization 
 augmentation part      927.7191701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  1.2643  1.2643  1.1546  1.1546  0.7811  0.7811  0.8146  0.6268  0.6268  0.5623
  0.5623  0.3974  0.3406  0.3406  0.2844  0.2844  0.0841  0.1114  0.1114  0.1367
  0.2647  0.1606  0.1786  0.1786  0.2287  0.2287  0.1926  0.1926  0.2363  0.2355
  0.2204  0.2204  0.2211  0.2050  0.2070

  free energy =  -0.197108169032E+04  energy without entropy=  -0.197133449421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4159: real time    0.1089
    SETDIJ:  cpu time    0.3369: real time    0.0852
     EDDAV:  cpu time  135.3859: real time   34.1898
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6152: real time    0.4039
    MIXING:  cpu time    0.1246: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  137.8964: real time   34.8236

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.2227287E-04  (-0.2236226E-03)
 number of electron    3071.9999776 magnetization 
 augmentation part      927.7193617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4235
  1.2666  1.2666  1.1658  1.1658  0.7640  0.7640  0.7982  0.7000  0.7000  0.5880
  0.5880  0.4065  0.3411  0.3411  0.2891  0.2891  0.0841  0.1087  0.1087  0.1352
  0.2651  0.1626  0.1738  0.1738  0.2308  0.2308  0.2351  0.2351  0.1907  0.1936
  0.2000  0.2071  0.2152  0.2152  0.2226  0.2226

  free energy =  -0.197108171259E+04  energy without entropy=  -0.197133479021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4353: real time    0.1181
    SETDIJ:  cpu time    0.3354: real time    0.0847
     EDDAV:  cpu time   89.3511: real time   22.6631
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   90.1382: real time   22.8701

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5980063E-04  (-0.4451972E-04)
 number of electron    3071.9999776 magnetization 
 augmentation part      927.7193617 magnetization 

  free energy =  -0.197108165279E+04  energy without entropy=  -0.197133460611E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6024: real time    0.4007
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6548: real time    2.1645
    FORCOR:  cpu time    1.0471: real time    0.2614
    FORHAR:  cpu time    0.6060: real time    0.1515
    MIXING:  cpu time    0.1265: real time    0.0316
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.08165279 eV

  energy  without entropy=    -1971.33460611  energy(sigma->0) =    -1971.16597056
 
 d Force = 0.1529965E+00[ 0.371E-01, 0.269E+00]  d Energy = 0.1533115E+00-0.315E-03
 d Force = 0.1557175E+02[ 0.493E+01, 0.262E+02]  d Ewald  = 0.1556842E+02 0.333E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1359: real time    0.2991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0144: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.081653  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.712453 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.5890: real time   10.9379
    FEWALD:  cpu time    0.1482: real time    0.0375
    ORTHCH:  cpu time   13.9472: real time    3.4877
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time  686.3923: real time  174.6709


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7814: real time    0.2003
    SETDIJ:  cpu time    1.0312: real time    0.2581
     EDDAV:  cpu time  124.8597: real time   31.5840
       DOS:  cpu time    0.3922: real time    0.1089
    CHARGE:  cpu time    1.6142: real time    0.4057
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  128.7278: real time   32.5694

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1483808E+00  (-0.1893063E-01)
 number of electron    3072.0000574 magnetization 
 augmentation part      927.7516408 magnetization 

  free energy =  -0.197123009343E+04  energy without entropy=  -0.197147965905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4752: real time    0.1283
    SETDIJ:  cpu time    0.3283: real time    0.0823
     EDDAV:  cpu time  127.1898: real time   32.1349
       DOS:  cpu time    0.0173: real time    0.0043
    CHARGE:  cpu time    1.6342: real time    0.4089
    MIXING:  cpu time    0.1341: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.7786: real time   32.7921

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2074531E-01  (-0.2100804E-01)
 number of electron    3072.0000575 magnetization 
 augmentation part      927.7473824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4291
  1.2932  1.2932  1.1649  1.1649  0.8423  0.8423  0.7972  0.7252  0.7252  0.5916
  0.5916  0.4841  0.4841  0.3560  0.3560  0.0840  0.1041  0.1041  0.3018  0.3018
  0.1331  0.1632  0.1691  0.1691  0.2497  0.2437  0.2274  0.2274  0.2245  0.2245
  0.2316  0.2316  0.1858  0.1961  0.1961  0.2102  0.2102  0.2041

  free energy =  -0.197125083874E+04  energy without entropy=  -0.197149969748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4048: real time    0.1096
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  120.2950: real time   30.4149
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6187: real time    0.4048
    MIXING:  cpu time    0.1367: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  122.7983: real time   31.0495

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3946249E-03  (-0.8884550E-03)
 number of electron    3072.0000574 magnetization 
 augmentation part      927.7430115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4360
  1.4974  1.2467  1.2467  1.0825  0.8967  0.8967  0.7455  0.7455  0.7387  0.7387
  0.5844  0.5566  0.5566  0.3541  0.3541  0.0814  0.1023  0.1023  0.1170  0.2928
  0.2928  0.1610  0.1686  0.1686  0.2225  0.2225  0.2475  0.2273  0.2273  0.2387
  0.2316  0.2316  0.2183  0.2183  0.2048  0.2048  0.1870  0.1921  0.2019

  free energy =  -0.197125044411E+04  energy without entropy=  -0.197149960269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4495: real time    0.1184
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  122.0379: real time   30.8490
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6325: real time    0.4082
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  124.6120: real time   31.4988

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4715490E-04  (-0.1625573E-03)
 number of electron    3072.0000574 magnetization 
 augmentation part      927.7447477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  1.6559  1.2074  1.2074  0.9244  0.9244  0.9519  0.7385  0.7385  0.7417  0.6793
  0.5113  0.4295  0.0925  0.1126  0.1126  0.3076  0.2529  0.2529  0.1279  0.2877
  0.2283  0.2283  0.2517  0.1649  0.1777  0.1777  0.1851  0.1851  0.2368  0.2368
  0.2298  0.2298  0.2014  0.2082  0.2139

  free energy =  -0.197125039696E+04  energy without entropy=  -0.197149987046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4329: real time    0.1141
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time   98.1633: real time   24.8754
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   98.9403: real time   25.0759

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1278083E-04  (-0.9244578E-04)
 number of electron    3072.0000574 magnetization 
 augmentation part      927.7447477 magnetization 

  free energy =  -0.197125038418E+04  energy without entropy=  -0.197149983080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6093: real time    0.4024
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6579: real time    2.1656
    FORCOR:  cpu time    1.0454: real time    0.2610
    FORHAR:  cpu time    0.5984: real time    0.1518
    MIXING:  cpu time    0.1256: real time    0.0296
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.25038418 eV

  energy  without entropy=    -1971.49983080  energy(sigma->0) =    -1971.33353305
 
 d Force = 0.1681707E+00[ 0.519E-01, 0.284E+00]  d Energy = 0.1687314E+00-0.561E-03
 d Force = 0.1637351E+02[ 0.569E+01, 0.271E+02]  d Ewald  = 0.1637039E+02 0.312E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0785: real time    0.2791


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.250384  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.881184 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.5067: real time   10.9281
    FEWALD:  cpu time    0.1490: real time    0.0376
    ORTHCH:  cpu time   14.0809: real time    3.5223
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time  672.4218: real time  171.2013


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3816: real time    0.0973
    SETDIJ:  cpu time    1.2727: real time    0.3184
     EDDAV:  cpu time  125.0394: real time   31.6438
       DOS:  cpu time    0.0279: real time    0.0044
    CHARGE:  cpu time    1.5972: real time    0.3993
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  128.3672: real time   32.4752

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1604703E+00  (-0.1891373E-01)
 number of electron    3072.0001064 magnetization 
 augmentation part      927.7705275 magnetization 

  free energy =  -0.197141086727E+04  energy without entropy=  -0.197165422111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4165: real time    0.1096
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  127.0127: real time   32.0869
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6204: real time    0.4052
    MIXING:  cpu time    0.1293: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.5218: real time   32.7199

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2110086E-01  (-0.2108660E-01)
 number of electron    3072.0001063 magnetization 
 augmentation part      927.7569202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4367
  1.7557  1.2278  1.2278  0.9685  0.9208  0.9208  0.7581  0.7581  0.6877  0.6877
  0.4753  0.4407  0.4033  0.0896  0.1054  0.1054  0.2822  0.2822  0.2998  0.1257
  0.2422  0.2422  0.2475  0.2475  0.2472  0.1683  0.1683  0.1878  0.1878  0.1809
  0.2250  0.2250  0.1994  0.2277  0.2067  0.2157  0.2157

  free energy =  -0.197143196813E+04  energy without entropy=  -0.197167749016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4309: real time    0.1146
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  121.9379: real time   30.8199
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6453: real time    0.4114
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  124.4892: real time   31.4649

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1530936E-02  (-0.1537189E-02)
 number of electron    3072.0001064 magnetization 
 augmentation part      927.7568024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4447
  1.7455  1.2340  1.2340  1.0019  0.9388  0.9388  0.8114  0.8114  0.7735  0.6162
  0.6162  0.5850  0.3825  0.3507  0.0892  0.1051  0.1051  0.1260  0.3030  0.2737
  0.2737  0.1807  0.1807  0.1662  0.1662  0.2254  0.2254  0.2544  0.2480  0.2480
  0.1842  0.2306  0.2306  0.1990  0.1990  0.2170  0.2170  0.2092

  free energy =  -0.197143043720E+04  energy without entropy=  -0.197167451745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4098: real time    0.1069
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  137.2583: real time   34.6521
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6247: real time    0.4066
    MIXING:  cpu time    0.1362: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  139.7739: real time   35.2861

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.9044161E-04  (-0.2589619E-03)
 number of electron    3072.0001064 magnetization 
 augmentation part      927.7561622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4454
  1.7349  1.2214  1.2214  1.0990  0.9474  0.9474  0.8260  0.8260  0.7701  0.6892
  0.6892  0.5770  0.3823  0.3502  0.0922  0.1053  0.1053  0.1261  0.3023  0.2675
  0.2675  0.1646  0.1646  0.1817  0.1817  0.2275  0.2275  0.2617  0.2494  0.2494
  0.1876  0.2305  0.2305  0.2229  0.2229  0.1953  0.2012  0.2077  0.2162

  free energy =  -0.197143052764E+04  energy without entropy=  -0.197167500787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4339: real time    0.1157
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  102.6718: real time   25.9968
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  103.4479: real time   26.1981

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.9748555E-04  (-0.7245778E-04)
 number of electron    3072.0001064 magnetization 
 augmentation part      927.7561622 magnetization 

  free energy =  -0.197143043015E+04  energy without entropy=  -0.197167497817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6101: real time    0.4025
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6377: real time    2.1604
    FORCOR:  cpu time    1.1167: real time    0.2831
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1463: real time    0.0366
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.43043015 eV

  energy  without entropy=    -1971.67497817  energy(sigma->0) =    -1971.51194616
 
 d Force = 0.1795184E+00[ 0.629E-01, 0.296E+00]  d Energy = 0.1800460E+00-0.528E-03
 d Force = 0.1674726E+02[ 0.601E+01, 0.275E+02]  d Ewald  = 0.1674446E+02 0.279E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1128: real time    0.2906


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0425: real time    0.0147

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.430430  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.061230 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.1350: real time   10.8806
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.1849: real time    3.5550
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time  692.3746: real time  176.2283


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8992: real time    0.2348
    SETDIJ:  cpu time    1.0454: real time    0.2623
     EDDAV:  cpu time  129.2347: real time   32.6707
       DOS:  cpu time    0.6892: real time    0.1725
    CHARGE:  cpu time    1.5608: real time    0.3902
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  133.4771: real time   33.7425

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1651551E+00  (-0.2093034E-01)
 number of electron    3072.0001022 magnetization 
 augmentation part      927.7579613 magnetization 

  free energy =  -0.197159568278E+04  energy without entropy=  -0.197183628327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4143: real time    0.1086
    SETDIJ:  cpu time    0.3297: real time    0.0827
     EDDAV:  cpu time  126.7440: real time   32.0233
       DOS:  cpu time    0.0282: real time    0.0045
    CHARGE:  cpu time    1.6301: real time    0.4075
    MIXING:  cpu time    0.1253: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  129.2714: real time   32.6579

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2227779E-01  (-0.2265687E-01)
 number of electron    3072.0001022 magnetization 
 augmentation part      927.7576334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4318
  1.7634  1.1592  1.1592  1.2391  0.7986  0.7986  0.7321  0.7321  0.6218  0.6080
  0.4737  0.4737  0.0822  0.3237  0.3237  0.1206  0.1206  0.2383  0.2383  0.2546
  0.2546  0.1431  0.2486  0.2486  0.1666  0.1666  0.2345  0.2308  0.1817  0.1817
  0.2183  0.1946  0.1946  0.2074  0.2074  0.2050

  free energy =  -0.197161796057E+04  energy without entropy=  -0.197185662779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4122: real time    0.1080
    SETDIJ:  cpu time    0.3367: real time    0.0852
     EDDAV:  cpu time  125.1270: real time   31.6202
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6218: real time    0.4055
    MIXING:  cpu time    0.1285: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  127.6433: real time   32.2555

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1314595E-02  (-0.1640863E-02)
 number of electron    3072.0001022 magnetization 
 augmentation part      927.7662941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4373
  1.7722  1.2440  1.2007  1.2007  0.8888  0.8598  0.8598  0.6458  0.6049  0.6049
  0.5217  0.5217  0.3663  0.0795  0.3302  0.3045  0.1068  0.1182  0.2303  0.2303
  0.1403  0.2357  0.2357  0.2471  0.2471  0.1638  0.1638  0.2308  0.2241  0.2241
  0.1845  0.1845  0.2168  0.1954  0.1954  0.2045  0.1964

  free energy =  -0.197161664598E+04  energy without entropy=  -0.197185691363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4298: real time    0.1127
    SETDIJ:  cpu time    0.3262: real time    0.0816
     EDDAV:  cpu time  135.5079: real time   34.2221
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6369: real time    0.4093
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  138.0501: real time   34.8631

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.8948852E-04  (-0.3090519E-03)
 number of electron    3072.0001022 magnetization 
 augmentation part      927.7662669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4386
  1.7670  1.2591  1.2205  1.2205  0.9186  0.9005  0.9005  0.6993  0.6121  0.6121
  0.5321  0.5321  0.3698  0.0793  0.0947  0.1180  0.3211  0.1377  0.2276  0.2276
  0.2754  0.2754  0.1566  0.1619  0.2565  0.2398  0.2398  0.2431  0.2431  0.1842
  0.1842  0.1933  0.1933  0.1971  0.2044  0.2194  0.2194  0.2300

  free energy =  -0.197161655649E+04  energy without entropy=  -0.197185619742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4146: real time    0.1081
    SETDIJ:  cpu time    0.3283: real time    0.0825
     EDDAV:  cpu time  111.6853: real time   28.2546
       DOS:  cpu time    0.0178: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  112.4471: real time   28.4500

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.8063746E-04  (-0.9267805E-04)
 number of electron    3072.0001022 magnetization 
 augmentation part      927.7662669 magnetization 

  free energy =  -0.197161647585E+04  energy without entropy=  -0.197185635604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6022: real time    0.4006
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6153: real time    2.1551
    FORCOR:  cpu time    1.0482: real time    0.2617
    FORHAR:  cpu time    0.6068: real time    0.1518
    MIXING:  cpu time    0.1349: real time    0.0337
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.61647585 eV

  energy  without entropy=    -1971.85635604  energy(sigma->0) =    -1971.69643591
 
 d Force = 0.1857199E+00[ 0.675E-01, 0.304E+00]  d Energy = 0.1860457E+00-0.326E-03
 d Force = 0.1666611E+02[ 0.586E+01, 0.275E+02]  d Ewald  = 0.1666360E+02 0.250E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0724: real time    0.2771


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0814: real time    0.0273

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.616476  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.247276 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7763: real time   10.9090
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   13.8785: real time    3.4718
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time  708.2806: real time  180.0686


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8538: real time    0.2162
    SETDIJ:  cpu time    1.1630: real time    0.2909
     EDDAV:  cpu time  129.4151: real time   32.7499
       DOS:  cpu time    0.7094: real time    0.1778
    CHARGE:  cpu time    1.5707: real time    0.3940
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  133.7622: real time   33.8414

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1655714E+00  (-0.2053092E-01)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.7867211 magnetization 

  free energy =  -0.197178212789E+04  energy without entropy=  -0.197201823971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4006: real time    0.1070
    SETDIJ:  cpu time    0.3291: real time    0.0824
     EDDAV:  cpu time  126.9660: real time   32.0773
       DOS:  cpu time    0.0181: real time    0.0047
    CHARGE:  cpu time    1.6117: real time    0.4031
    MIXING:  cpu time    0.1500: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.4774: real time   32.7127

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2099832E-01  (-0.2134674E-01)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.7917141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4348
  1.7047  1.1639  1.1639  1.0454  1.0454  1.0405  0.7233  0.6128  0.6128  0.5535
  0.3743  0.3743  0.3431  0.3215  0.0950  0.0967  0.2351  0.2351  0.1397  0.1599
  0.2335  0.2335  0.2495  0.1769  0.1769  0.1808  0.1896  0.1896  0.2391  0.2243
  0.2243  0.2262  0.2293  0.2012  0.2012

  free energy =  -0.197180312622E+04  energy without entropy=  -0.197203948064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4398: real time    0.1197
    SETDIJ:  cpu time    0.3450: real time    0.0861
     EDDAV:  cpu time  119.9770: real time   30.3275
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6338: real time    0.4090
    MIXING:  cpu time    0.1236: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  122.5349: real time   30.9771

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3253940E-03  (-0.9243675E-03)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.7913280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4375
  1.7046  1.1724  1.1724  1.0924  1.0924  1.0413  0.6835  0.6835  0.6091  0.6091
  0.4991  0.3581  0.3194  0.3194  0.0947  0.0956  0.2469  0.2469  0.1393  0.2586
  0.2391  0.2391  0.1586  0.1778  0.1778  0.1718  0.1865  0.1865  0.1996  0.2021
  0.2386  0.2305  0.2305  0.2170  0.2275  0.2275

  free energy =  -0.197180280082E+04  energy without entropy=  -0.197203872357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4209: real time    0.1101
    SETDIJ:  cpu time    0.3700: real time    0.0940
     EDDAV:  cpu time  124.6115: real time   31.4889
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6130: real time    0.4058
    MIXING:  cpu time    0.1269: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  127.1574: real time   32.1348

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.3257132E-04  (-0.1867733E-03)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.7923575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4374
  1.6915  1.2142  1.2142  1.1219  1.1219  1.0396  0.7480  0.7480  0.6097  0.6097
  0.5183  0.3462  0.3152  0.3152  0.2625  0.2625  0.0947  0.0947  0.1189  0.1374
  0.2403  0.2403  0.1602  0.1782  0.1782  0.1713  0.2577  0.1963  0.1963  0.2001
  0.2021  0.2412  0.2297  0.2297  0.2202  0.2265  0.2299

  free energy =  -0.197180283339E+04  energy without entropy=  -0.197203947735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4545: real time    0.1185
    SETDIJ:  cpu time    0.3270: real time    0.0820
     EDDAV:  cpu time   89.9417: real time   22.8115
       DOS:  cpu time    0.0183: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   90.7435: real time   23.0162

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.8319324E-04  (-0.6919063E-04)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.7923575 magnetization 

  free energy =  -0.197180275020E+04  energy without entropy=  -0.197203873527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6031: real time    0.4011
    FORLOC:  cpu time    0.5494: real time    0.1370
    FORNL :  cpu time    8.6118: real time    2.1538
    FORCOR:  cpu time    1.0497: real time    0.2623
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0024: real time    0.0007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.80275020 eV

  energy  without entropy=    -1972.03873527  energy(sigma->0) =    -1971.88141189
 
 d Force = 0.1854920E+00[ 0.661E-01, 0.305E+00]  d Energy = 0.1862743E+00-0.782E-03
 d Force = 0.1608128E+02[ 0.520E+01, 0.270E+02]  d Ewald  = 0.1607906E+02 0.221E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2524: real time    0.4720


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0375: real time    0.0131

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.802750  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.433550 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.1407: real time   11.1199
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.0798: real time    3.5214
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time  670.5249: real time  171.1570


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5059: real time    0.3867
    SETDIJ:  cpu time    1.3414: real time    0.3365
     EDDAV:  cpu time  130.1100: real time   32.8903
       DOS:  cpu time    0.5154: real time    0.1290
    CHARGE:  cpu time    1.5796: real time    0.3949
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  135.1021: real time   34.1499

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1592840E+00  (-0.2082068E-01)
 number of electron    3072.0000069 magnetization 
 augmentation part      927.8295354 magnetization 

  free energy =  -0.197196211743E+04  energy without entropy=  -0.197219639080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4341: real time    0.1140
    SETDIJ:  cpu time    0.3345: real time    0.0844
     EDDAV:  cpu time  127.0654: real time   32.1012
       DOS:  cpu time    0.0157: real time    0.0040
    CHARGE:  cpu time    1.6427: real time    0.4098
    MIXING:  cpu time    0.1393: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time  129.6319: real time   32.7483

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2155516E-01  (-0.2219574E-01)
 number of electron    3072.0000069 magnetization 
 augmentation part      927.8173686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4358
  1.6866  1.2342  1.2342  1.1366  1.1366  1.0255  0.7998  0.7998  0.6209  0.6209
  0.5194  0.3797  0.3797  0.3513  0.0779  0.3035  0.3035  0.0986  0.1048  0.1404
  0.2619  0.2381  0.2381  0.2501  0.2501  0.1585  0.2309  0.2309  0.1789  0.1789
  0.1734  0.1873  0.1873  0.1985  0.1985  0.2086  0.2282  0.2232  0.2193

  free energy =  -0.197198367259E+04  energy without entropy=  -0.197221890713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4249: real time    0.1110
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  121.6345: real time   30.7448
       DOS:  cpu time    0.0158: real time    0.0042
    CHARGE:  cpu time    1.6324: real time    0.4053
    MIXING:  cpu time    0.1489: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  124.1825: real time   31.3841

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1694667E-03  (-0.8441620E-03)
 number of electron    3072.0000069 magnetization 
 augmentation part      927.8140721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4416
  1.5596  1.1330  1.1330  1.1467  1.1467  1.0738  0.8179  0.6919  0.6919  0.4456
  0.4456  0.3918  0.3408  0.3408  0.0859  0.1031  0.1031  0.2987  0.1426  0.2510
  0.2510  0.2370  0.2370  0.1668  0.1822  0.1822  0.1745  0.1911  0.2035  0.2035
  0.1973  0.2117  0.2211  0.2284  0.2262

  free energy =  -0.197198350313E+04  energy without entropy=  -0.197221821492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4069: real time    0.1063
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  121.7159: real time   30.7602
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6425: real time    0.4087
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  124.2306: real time   31.3919

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1421315E-05  (-0.1361588E-03)
 number of electron    3072.0000069 magnetization 
 augmentation part      927.8146456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4406
  1.5569  1.1423  1.1423  1.1451  1.1451  1.0614  0.8233  0.6917  0.6917  0.5380
  0.5380  0.3434  0.3434  0.3342  0.3342  0.0833  0.1030  0.1030  0.1423  0.2632
  0.2543  0.2388  0.2388  0.1850  0.1850  0.1671  0.1671  0.1919  0.2038  0.2038
  0.1973  0.2047  0.2151  0.2322  0.2230  0.2279

  free energy =  -0.197198350455E+04  energy without entropy=  -0.197221842059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4144: real time    0.1079
    SETDIJ:  cpu time    0.3269: real time    0.0819
     EDDAV:  cpu time   88.0323: real time   22.3341
       DOS:  cpu time    0.0180: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   88.7918: real time   22.5286

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.4106382E-04  (-0.4227189E-04)
 number of electron    3072.0000069 magnetization 
 augmentation part      927.8146456 magnetization 

  free energy =  -0.197198346348E+04  energy without entropy=  -0.197221806867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5986: real time    0.3999
    FORLOC:  cpu time    0.5481: real time    0.1376
    FORNL :  cpu time    8.6371: real time    2.1600
    FORCOR:  cpu time    1.0509: real time    0.2630
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1253: real time    0.0313
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.98346348 eV

  energy  without entropy=    -1972.21806867  energy(sigma->0) =    -1972.06166521
 
 d Force = 0.1798411E+00[ 0.598E-01, 0.300E+00]  d Energy = 0.1807133E+00-0.872E-03
 d Force = 0.1498726E+02[ 0.403E+01, 0.259E+02]  d Ewald  = 0.1498535E+02 0.192E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0871: real time    0.2822


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0452: real time    0.0169

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.983463  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.614263 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2277: real time   10.9094
    FEWALD:  cpu time    0.1570: real time    0.0376
    ORTHCH:  cpu time   13.9905: real time    3.4988
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time  668.7981: real time  170.2982


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4880: real time    0.3753
    SETDIJ:  cpu time    1.1538: real time    0.2893
     EDDAV:  cpu time  125.6771: real time   31.7925
       DOS:  cpu time    0.4775: real time    0.1194
    CHARGE:  cpu time    1.5900: real time    0.3976
    MIXING:  cpu time    0.0469: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  130.4356: real time   32.9864

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1500756E+00  (-0.1919750E-01)
 number of electron    3071.9999493 magnetization 
 augmentation part      927.8380612 magnetization 

  free energy =  -0.197213358016E+04  energy without entropy=  -0.197236992566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4092: real time    0.1069
    SETDIJ:  cpu time    0.3327: real time    0.0838
     EDDAV:  cpu time  125.4610: real time   31.7036
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6274: real time    0.4069
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  127.9800: real time   32.3387

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2000707E-01  (-0.2040967E-01)
 number of electron    3071.9999493 magnetization 
 augmentation part      927.8413121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4514
  1.5315  1.2990  1.1093  1.1093  1.1205  0.9173  0.9173  0.9600  0.9600  0.6885
  0.6885  0.3382  0.3382  0.3109  0.3109  0.0835  0.1011  0.1011  0.3053  0.1409
  0.1881  0.1881  0.1626  0.1692  0.2392  0.2392  0.2415  0.2415  0.2477  0.2477
  0.1774  0.1980  0.1980  0.1971  0.2118  0.2222  0.2222  0.2289

  free energy =  -0.197215358723E+04  energy without entropy=  -0.197238882266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4174: real time    0.1092
    SETDIJ:  cpu time    0.3289: real time    0.0826
     EDDAV:  cpu time  123.6093: real time   31.2344
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6331: real time    0.4083
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  126.1438: real time   31.8735

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2230156E-03  (-0.9108850E-03)
 number of electron    3071.9999493 magnetization 
 augmentation part      927.8404405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4512
  1.5267  1.2617  1.1652  1.1209  1.1209  0.9645  0.9645  0.8657  0.8657  0.6816
  0.6816  0.5158  0.3724  0.3724  0.3303  0.3303  0.0839  0.0999  0.0999  0.1406
  0.2555  0.2555  0.2403  0.2403  0.2444  0.2444  0.1581  0.1905  0.1905  0.1690
  0.1745  0.2282  0.2194  0.2194  0.2149  0.1874  0.1972  0.2005  0.2005

  free energy =  -0.197215336422E+04  energy without entropy=  -0.197238924772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1082
    SETDIJ:  cpu time    0.3392: real time    0.0861
     EDDAV:  cpu time  123.1358: real time   31.1159
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6415: real time    0.4111
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  125.7004: real time   31.7635

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3427203E-04  (-0.1488320E-03)
 number of electron    3071.9999494 magnetization 
 augmentation part      927.8402904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4209
  1.3684  1.1475  1.1475  0.9973  0.9973  0.8236  0.8236  0.8377  0.7263  0.6060
  0.3461  0.3461  0.3167  0.0915  0.1016  0.1057  0.2105  0.2105  0.1512  0.1512
  0.2663  0.2487  0.2487  0.1660  0.1729  0.2170  0.2170  0.2326  0.2243  0.2243
  0.2200  0.1920  0.1920  0.2010  0.2010

  free energy =  -0.197215339849E+04  energy without entropy=  -0.197238918536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4709: real time    0.1223
    SETDIJ:  cpu time    0.3262: real time    0.0816
     EDDAV:  cpu time   89.3778: real time   22.6719
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   90.1918: real time   22.8801

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.3256189E-04  (-0.4675238E-04)
 number of electron    3071.9999494 magnetization 
 augmentation part      927.8402904 magnetization 

  free energy =  -0.197215336593E+04  energy without entropy=  -0.197238933503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6149: real time    0.4038
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6304: real time    2.1583
    FORCOR:  cpu time    1.0725: real time    0.2704
    FORHAR:  cpu time    0.6068: real time    0.1518
    MIXING:  cpu time    0.1209: real time    0.0302
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.15336593 eV

  energy  without entropy=    -1972.38933503  energy(sigma->0) =    -1972.23202230
 
 d Force = 0.1694825E+00[ 0.489E-01, 0.290E+00]  d Energy = 0.1699024E+00-0.420E-03
 d Force = 0.1338258E+02[ 0.235E+01, 0.244E+02]  d Ewald  = 0.1338096E+02 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2041: real time    0.3218


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0257: real time    0.0137

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.153366  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.784166 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3407: real time   10.8832
    FEWALD:  cpu time    0.1493: real time    0.0379
    ORTHCH:  cpu time   14.0962: real time    3.5248
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time  668.1301: real time  170.1031


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4736: real time    0.3705
    SETDIJ:  cpu time    1.4654: real time    0.3899
     EDDAV:  cpu time  127.7220: real time   32.2625
       DOS:  cpu time    0.0606: real time    0.0153
    CHARGE:  cpu time    1.5687: real time    0.3923
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  132.3382: real time   33.4426

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1347497E+00  (-0.1941180E-01)
 number of electron    3071.9999038 magnetization 
 augmentation part      927.8694701 magnetization 

  free energy =  -0.197228814822E+04  energy without entropy=  -0.197252818515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4072: real time    0.1073
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  127.0394: real time   32.0970
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6278: real time    0.4070
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.5464: real time   32.7296

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2090539E-01  (-0.2127925E-01)
 number of electron    3071.9999037 magnetization 
 augmentation part      927.8625628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4196
  1.3650  1.1464  1.1464  1.0064  1.0064  0.8962  0.8962  0.8857  0.7080  0.5990
  0.4169  0.3392  0.3392  0.3151  0.0907  0.1049  0.1049  0.2205  0.2205  0.2459
  0.2459  0.2598  0.1457  0.1525  0.2081  0.2081  0.1666  0.1722  0.2379  0.2302
  0.2244  0.2244  0.1878  0.1911  0.2129  0.2054  0.2001

  free energy =  -0.197230905362E+04  energy without entropy=  -0.197254949957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1065
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  119.9425: real time   30.3210
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6170: real time    0.4043
    MIXING:  cpu time    0.1315: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  122.4438: real time   30.9510

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.8246279E-04  (-0.6589634E-03)
 number of electron    3071.9999037 magnetization 
 augmentation part      927.8650805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4257
  1.3387  1.1179  1.1179  1.0549  0.9943  0.9943  0.9059  0.9059  0.7315  0.7315
  0.6040  0.3502  0.3502  0.3185  0.0906  0.1053  0.1053  0.2639  0.2489  0.2489
  0.1976  0.1976  0.1461  0.1529  0.2250  0.2250  0.2340  0.2340  0.2256  0.2256
  0.1676  0.1718  0.2165  0.2010  0.1959  0.1959  0.1923  0.1923

  free energy =  -0.197230897115E+04  energy without entropy=  -0.197254933211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4057: real time    0.1089
    SETDIJ:  cpu time    0.3452: real time    0.0849
     EDDAV:  cpu time  120.0716: real time   30.3467
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  120.8389: real time   30.5448

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1055782E-04  (-0.9774173E-04)
 number of electron    3071.9999037 magnetization 
 augmentation part      927.8650805 magnetization 

  free energy =  -0.197230898171E+04  energy without entropy=  -0.197254940172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6261: real time    0.4066
    FORLOC:  cpu time    0.5505: real time    0.1376
    FORNL :  cpu time    8.6642: real time    2.1670
    FORCOR:  cpu time    1.0403: real time    0.2618
    FORHAR:  cpu time    0.6143: real time    0.1515
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.30898171 eV

  energy  without entropy=    -1972.54940172  energy(sigma->0) =    -1972.38912172
 
 d Force = 0.1547335E+00[ 0.336E-01, 0.276E+00]  d Energy = 0.1556158E+00-0.882E-03
 d Force = 0.1128442E+02[ 0.182E+00, 0.224E+02]  d Ewald  = 0.1128305E+02 0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1022: real time    0.2876


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0362: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.308982  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.939781 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6870: real time   10.9101
    FEWALD:  cpu time    0.1510: real time    0.0384
    ORTHCH:  cpu time   13.9691: real time    3.4944
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time  572.8971: real time  145.8660


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0610: real time    0.2674
    SETDIJ:  cpu time    0.8693: real time    0.2176
     EDDAV:  cpu time  125.3826: real time   31.7299
       DOS:  cpu time    0.3961: real time    0.1125
    CHARGE:  cpu time    1.5501: real time    0.3898
    MIXING:  cpu time    0.0484: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  129.3097: real time   32.7300

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1157717E+00  (-0.1991711E-01)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8905108 magnetization 

  free energy =  -0.197242474285E+04  energy without entropy=  -0.197267364933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4103: real time    0.1084
    SETDIJ:  cpu time    0.3311: real time    0.0833
     EDDAV:  cpu time  127.1760: real time   32.1307
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6365: real time    0.4092
    MIXING:  cpu time    0.1507: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.7217: real time   32.7737

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2077429E-01  (-0.2094829E-01)
 number of electron    3071.9998804 magnetization 
 augmentation part      927.8889249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4180
  1.1502  1.1502  1.1162  0.9925  0.9925  0.8905  0.8905  0.7124  0.7124  0.5041
  0.3981  0.3981  0.2608  0.2608  0.1072  0.1180  0.2856  0.1342  0.2377  0.2377
  0.1618  0.1618  0.2002  0.2002  0.1802  0.1831  0.1881  0.2467  0.2442  0.2332
  0.2332  0.2097  0.2097  0.2057  0.2219

  free energy =  -0.197244551714E+04  energy without entropy=  -0.197269458681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4190: real time    0.1099
    SETDIJ:  cpu time    0.3336: real time    0.0841
     EDDAV:  cpu time  119.6078: real time   30.2386
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6180: real time    0.4046
    MIXING:  cpu time    0.1240: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  122.1196: real time   30.8726

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2101898E-03  (-0.7705897E-03)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8898133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  1.2415  1.1094  1.1094  0.9897  0.9897  1.0465  0.8080  0.8080  0.7848  0.5284
  0.4686  0.4686  0.2910  0.2910  0.1073  0.1187  0.2858  0.1273  0.2396  0.2396
  0.1617  0.1617  0.1645  0.2030  0.2030  0.1778  0.1859  0.2450  0.1948  0.2145
  0.2145  0.2046  0.2368  0.2318  0.2318  0.2210

  free energy =  -0.197244530695E+04  energy without entropy=  -0.197269422003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4011: real time    0.1077
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  120.8650: real time   30.5514
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6392: real time    0.4099
    MIXING:  cpu time    0.1277: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  123.3776: real time   31.1873

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.8892996E-04  (-0.1793422E-03)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8919163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4285
  1.2240  1.2240  1.2864  1.0196  1.0196  1.1385  0.7656  0.7656  0.7526  0.5421
  0.4828  0.4828  0.2960  0.2960  0.0949  0.2875  0.1188  0.1233  0.2401  0.2401
  0.2502  0.2005  0.2005  0.1610  0.1610  0.1647  0.2336  0.2336  0.2294  0.2294
  0.2153  0.2153  0.1787  0.2082  0.1852  0.1944  0.1944

  free energy =  -0.197244539588E+04  energy without entropy=  -0.197269406921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1060
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time   94.2836: real time   23.8968
       DOS:  cpu time    0.0085: real time    0.0044
    CHARGE:  cpu time    1.6269: real time    0.4046
    MIXING:  cpu time    0.1329: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time   96.7802: real time   24.5265

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1090185E-03  (-0.1096302E-03)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8901350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4310
  1.2803  1.2803  1.3024  1.0383  1.0383  1.1324  0.7475  0.7454  0.7454  0.5416
  0.5416  0.5297  0.0850  0.3214  0.3214  0.1072  0.1194  0.2782  0.2777  0.2443
  0.2443  0.2525  0.2525  0.1590  0.1590  0.1639  0.1639  0.1789  0.1862  0.2209
  0.2209  0.1981  0.2043  0.2043  0.2102  0.2191  0.2294  0.2339

  free energy =  -0.197244528686E+04  energy without entropy=  -0.197269436399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1070
    SETDIJ:  cpu time    0.3347: real time    0.0845
     EDDAV:  cpu time   92.5654: real time   23.4678
       DOS:  cpu time    0.0173: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   93.3273: real time   23.6637

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1676590E-04  (-0.6539365E-04)
 number of electron    3071.9998803 magnetization 
 augmentation part      927.8901350 magnetization 

  free energy =  -0.197244527010E+04  energy without entropy=  -0.197269386843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6069: real time    0.4018
    FORLOC:  cpu time    0.5494: real time    0.1373
    FORNL :  cpu time    8.6352: real time    2.1598
    FORCOR:  cpu time    1.0504: real time    0.2627
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1350: real time    0.0337
    OFIELD:  cpu time    0.0012: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.44527010 eV

  energy  without entropy=    -1972.69386843  energy(sigma->0) =    -1972.52813621
 
 d Force = 0.1358391E+00[ 0.144E-01, 0.257E+00]  d Energy = 0.1362884E+00-0.449E-03
 d Force = 0.8723848E+01[-0.245E+01, 0.199E+02]  d Ewald  = 0.8722621E+01 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0749: real time    0.2784


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0351: real time    0.0121

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.445270  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.076070 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6089: real time   10.8905
    FEWALD:  cpu time    0.1499: real time    0.0381
    ORTHCH:  cpu time   14.1205: real time    3.5311
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time  762.4982: real time  193.9812


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5153: real time    0.3807
    SETDIJ:  cpu time    1.1835: real time    0.2969
     EDDAV:  cpu time  129.4015: real time   32.7172
       DOS:  cpu time    0.4980: real time    0.1246
    CHARGE:  cpu time    1.5811: real time    0.3953
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  134.2292: real time   33.9272

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.8990683E-01  (-0.2131729E-01)
 number of electron    3071.9998896 magnetization 
 augmentation part      927.9196919 magnetization 

  free energy =  -0.197253519370E+04  energy without entropy=  -0.197279636207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4369: real time    0.1144
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  127.0680: real time   32.1006
       DOS:  cpu time    0.0169: real time    0.0042
    CHARGE:  cpu time    1.6384: real time    0.4097
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.6382: real time   32.7486

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2528967E-01  (-0.2457966E-01)
 number of electron    3071.9998897 magnetization 
 augmentation part      927.9102180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4429
  1.5653  1.4428  1.1159  1.1159  1.0350  1.0350  0.7080  0.7080  0.6582  0.6582
  0.4738  0.0797  0.3099  0.3099  0.1101  0.1101  0.2965  0.2523  0.2523  0.1470
  0.1633  0.1633  0.2560  0.2176  0.2176  0.2315  0.2315  0.2347  0.1772  0.2246
  0.2046  0.2046  0.2102  0.1969  0.1847

  free energy =  -0.197256048337E+04  energy without entropy=  -0.197281995962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4103: real time    0.1065
    SETDIJ:  cpu time    0.3331: real time    0.0840
     EDDAV:  cpu time  125.1282: real time   31.6211
       DOS:  cpu time    0.0173: real time    0.0043
    CHARGE:  cpu time    1.6235: real time    0.4059
    MIXING:  cpu time    0.1262: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  127.6390: real time   32.2539

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2254524E-02  (-0.2294949E-02)
 number of electron    3071.9998896 magnetization 
 augmentation part      927.9057206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4407
  1.6069  1.4216  1.1250  1.1250  1.0341  1.0341  0.7142  0.7142  0.6601  0.6601
  0.4959  0.0796  0.2941  0.2941  0.1078  0.1078  0.2919  0.2919  0.2913  0.2913
  0.1463  0.1598  0.1736  0.1736  0.2391  0.2391  0.2323  0.2323  0.1777  0.2265
  0.2044  0.2044  0.1912  0.2101  0.2101  0.2050

  free energy =  -0.197255822884E+04  energy without entropy=  -0.197281880574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4181: real time    0.1109
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  127.5185: real time   32.2109
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6427: real time    0.4107
    MIXING:  cpu time    0.1280: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  130.0499: real time   32.8503

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.1128864E-03  (-0.3637051E-03)
 number of electron    3071.9998896 magnetization 
 augmentation part      927.9039672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4415
  1.6349  1.4291  1.1278  1.1278  1.0204  1.0204  0.7346  0.7346  0.6778  0.6778
  0.5088  0.3853  0.3422  0.3422  0.0803  0.0997  0.1107  0.2973  0.2766  0.2766
  0.1481  0.1650  0.1650  0.1694  0.1772  0.2425  0.2327  0.2327  0.2368  0.2092
  0.2092  0.2271  0.2100  0.2100  0.1905  0.1960  0.2075

  free energy =  -0.197255811596E+04  energy without entropy=  -0.197281862180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4072: real time    0.1063
    SETDIJ:  cpu time    0.3329: real time    0.0840
     EDDAV:  cpu time  114.4805: real time   28.9535
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  115.2368: real time   29.1478

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.4433549E-04  (-0.8182277E-04)
 number of electron    3071.9998896 magnetization 
 augmentation part      927.9039672 magnetization 

  free energy =  -0.197255807162E+04  energy without entropy=  -0.197281851411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6062: real time    0.4016
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6741: real time    2.1694
    FORCOR:  cpu time    1.0455: real time    0.2610
    FORHAR:  cpu time    0.5981: real time    0.1517
    MIXING:  cpu time    0.1275: real time    0.0315
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.55807162 eV

  energy  without entropy=    -1972.81851411  energy(sigma->0) =    -1972.64488578
 
 d Force = 0.1130778E+00[-0.908E-02, 0.235E+00]  d Energy = 0.1128015E+00 0.276E-03
 d Force = 0.5754256E+01[-0.548E+01, 0.170E+02]  d Ewald  = 0.5753247E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0876: real time    0.2810


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0231: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.558072  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.188871 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5937: real time   10.9082
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   13.7462: real time    3.4388
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time  703.4806: real time  178.8872


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7360: real time    0.1879
    SETDIJ:  cpu time    1.1448: real time    0.2872
     EDDAV:  cpu time  129.3176: real time   32.7275
       DOS:  cpu time    0.7401: real time    0.2052
    CHARGE:  cpu time    1.5622: real time    0.3929
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  133.5506: real time   33.8132

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.6499832E-01  (-0.2092537E-01)
 number of electron    3071.9999346 magnetization 
 augmentation part      927.9089974 magnetization 

  free energy =  -0.197262311428E+04  energy without entropy=  -0.197289716547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4080: real time    0.1089
    SETDIJ:  cpu time    0.3386: real time    0.0857
     EDDAV:  cpu time  127.0199: real time   32.0933
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6184: real time    0.4048
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  129.5400: real time   32.7316

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2140082E-01  (-0.2211216E-01)
 number of electron    3071.9999346 magnetization 
 augmentation part      927.9044730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4416
  1.6499  1.4358  1.1169  1.1169  1.0212  1.0212  0.7959  0.7959  0.6779  0.6779
  0.4947  0.4947  0.5529  0.0781  0.3164  0.3164  0.1073  0.1073  0.3050  0.1615
  0.1615  0.1508  0.1583  0.2520  0.2520  0.1771  0.2277  0.2277  0.2442  0.2357
  0.2357  0.1878  0.1958  0.1958  0.2057  0.2057  0.2252  0.2195  0.2195

  free energy =  -0.197264451510E+04  energy without entropy=  -0.197291924255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4364: real time    0.1149
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  121.4308: real time   30.6892
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6360: real time    0.4091
    MIXING:  cpu time    0.1479: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  123.9940: real time   31.3360

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4011788E-03  (-0.1059191E-02)
 number of electron    3071.9999346 magnetization 
 augmentation part      927.9058916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4444
  1.6138  1.5423  1.1322  0.9812  0.9812  0.7820  0.7177  0.7177  0.6075  0.6075
  0.5817  0.5817  0.3284  0.3284  0.0882  0.1063  0.1269  0.1341  0.2678  0.1665
  0.1665  0.1596  0.2347  0.2347  0.2452  0.2452  0.1868  0.1930  0.1930  0.2284
  0.2284  0.2171  0.2171  0.2061  0.2061

  free energy =  -0.197264411392E+04  energy without entropy=  -0.197291882574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4141: real time    0.1085
    SETDIJ:  cpu time    0.3281: real time    0.0824
     EDDAV:  cpu time  128.6928: real time   32.5156
       DOS:  cpu time    0.0283: real time    0.0052
    CHARGE:  cpu time    1.6236: real time    0.4052
    MIXING:  cpu time    0.1231: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  131.2105: real time   33.1479

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.2441350E-03  (-0.2990425E-03)
 number of electron    3071.9999346 magnetization 
 augmentation part      927.9099978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4406
  1.6152  1.6152  1.1348  0.9820  0.9820  0.7639  0.7088  0.7088  0.6366  0.6366
  0.6079  0.5422  0.0805  0.3275  0.3275  0.1038  0.1109  0.1422  0.1654  0.1654
  0.1598  0.2694  0.2376  0.2376  0.2505  0.2453  0.2453  0.1871  0.1871  0.1974
  0.1974  0.2242  0.2242  0.2177  0.2177  0.2078

  free energy =  -0.197264435806E+04  energy without entropy=  -0.197291900847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3966: real time    0.1055
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  122.2211: real time   30.8899
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6369: real time    0.4074
    MIXING:  cpu time    0.1292: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  124.7255: real time   31.5213

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2770985E-03  (-0.1624685E-03)
 number of electron    3071.9999346 magnetization 
 augmentation part      927.9120091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4448
  1.6936  1.6936  1.1449  0.9851  0.9851  0.7327  0.7327  0.6598  0.6598  0.6802
  0.6802  0.4651  0.4651  0.3276  0.3276  0.0821  0.1002  0.1116  0.1418  0.2629
  0.2367  0.2367  0.1665  0.1665  0.1605  0.2452  0.2452  0.2363  0.1790  0.1863
  0.1965  0.1965  0.2188  0.2188  0.2141  0.2141  0.2090

  free energy =  -0.197264408096E+04  energy without entropy=  -0.197291882366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4997: real time    0.1325
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time   87.8831: real time   22.2965
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   88.7273: real time   22.5154

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.7837836E-05  (-0.3989430E-04)
 number of electron    3071.9999346 magnetization 
 augmentation part      927.9120091 magnetization 

  free energy =  -0.197264407312E+04  energy without entropy=  -0.197291883183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6061: real time    0.4016
    FORLOC:  cpu time    0.5715: real time    0.1429
    FORNL :  cpu time    8.6286: real time    2.1581
    FORCOR:  cpu time    1.0488: real time    0.2619
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1289: real time    0.0322
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.64407312 eV

  energy  without entropy=    -1972.91883183  energy(sigma->0) =    -1972.73565936
 
 d Force = 0.8664051E-01[-0.366E-01, 0.210E+00]  d Energy = 0.8600150E-01 0.639E-03
 d Force = 0.2451337E+01[-0.883E+01, 0.137E+02]  d Ewald  = 0.2450490E+01 0.848E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0646: real time    0.2749


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.644073  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.274873 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2051: real time   10.8841
    FEWALD:  cpu time    0.1602: real time    0.0379
    ORTHCH:  cpu time   14.0589: real time    3.5158
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  798.3694: real time  203.0715


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7714: real time    0.1971
    SETDIJ:  cpu time    1.4001: real time    0.3491
     EDDAV:  cpu time  137.5375: real time   34.7737
       DOS:  cpu time    0.7764: real time    0.2416
    CHARGE:  cpu time    1.5662: real time    0.3944
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  142.1014: real time   35.9685

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.3295183E-01  (-0.2414355E-01)
 number of electron    3071.9999952 magnetization 
 augmentation part      927.9164998 magnetization 

  free energy =  -0.197267703279E+04  energy without entropy=  -0.197296772861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4344: real time    0.1160
    SETDIJ:  cpu time    0.3645: real time    0.0943
     EDDAV:  cpu time  125.3971: real time   31.6795
       DOS:  cpu time    0.0173: real time    0.0043
    CHARGE:  cpu time    1.6274: real time    0.4069
    MIXING:  cpu time    0.1377: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  127.9784: real time   32.3355

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2310011E-01  (-0.2336590E-01)
 number of electron    3071.9999953 magnetization 
 augmentation part      927.9249808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4537
  1.9650  1.6248  1.2296  0.9857  0.9857  0.8178  0.8178  0.7607  0.6863  0.6863
  0.5924  0.5924  0.4754  0.4754  0.0807  0.0960  0.2994  0.2994  0.1123  0.1189
  0.1511  0.2318  0.2318  0.2631  0.1713  0.1713  0.2474  0.2474  0.1821  0.1821
  0.2342  0.2278  0.2240  0.2168  0.2168  0.1949  0.1949  0.2079  0.1946

  free energy =  -0.197270013289E+04  energy without entropy=  -0.197299106880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4023: real time    0.1056
    SETDIJ:  cpu time    0.3369: real time    0.0853
     EDDAV:  cpu time  135.8948: real time   34.3063
       DOS:  cpu time    0.0520: real time    0.0159
    CHARGE:  cpu time    1.6251: real time    0.4072
    MIXING:  cpu time    0.1530: real time    0.0386
    --------------------------------------------
      LOOP:  cpu time  138.4749: real time   34.9624

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.8989446E-04  (-0.7952657E-03)
 number of electron    3071.9999952 magnetization 
 augmentation part      927.9222559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4531
  1.9801  1.4970  1.0727  0.9242  0.9242  0.9173  0.9173  0.6823  0.6823  0.5740
  0.4958  0.4958  0.3238  0.3238  0.0839  0.1062  0.1062  0.1150  0.2459  0.2459
  0.2580  0.1582  0.2426  0.2426  0.1758  0.1828  0.1828  0.2319  0.2296  0.2222
  0.1922  0.2154  0.2058  0.2058  0.2004

  free energy =  -0.197270004300E+04  energy without entropy=  -0.197299076227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0065: real time    0.8093
    SETDIJ:  cpu time    0.3282: real time    0.0823
     EDDAV:  cpu time  120.2976: real time   30.4141
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6251: real time    0.4063
    MIXING:  cpu time    0.1224: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  123.3879: real time   31.7440

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.3628666E-05  (-0.1151117E-03)
 number of electron    3071.9999953 magnetization 
 augmentation part      927.9236413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4525
  1.9771  1.5242  1.0829  0.9584  0.9584  0.9183  0.9183  0.6922  0.6922  0.5503
  0.5250  0.5250  0.3428  0.2903  0.2903  0.0854  0.1075  0.1075  0.1142  0.2476
  0.2476  0.2590  0.1532  0.2413  0.2413  0.2329  0.2329  0.1820  0.1820  0.1754
  0.2227  0.1924  0.2090  0.2047  0.2047  0.2021

  free energy =  -0.197270004663E+04  energy without entropy=  -0.197299075781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   5)  ---------------------------------------


    POTLOK:  cpu time    0.8203: real time    0.6519
    SETDIJ:  cpu time    0.3454: real time    0.0849
     EDDAV:  cpu time   89.2916: real time   22.6473
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   90.4734: real time   23.3881

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5943066E-04  (-0.4058865E-04)
 number of electron    3071.9999953 magnetization 
 augmentation part      927.9236413 magnetization 

  free energy =  -0.197269998720E+04  energy without entropy=  -0.197299084197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5962: real time    0.3991
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6471: real time    2.1622
    FORCOR:  cpu time    1.0530: real time    0.2639
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1278: real time    0.0320
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.69998720 eV

  energy  without entropy=    -1972.99084197  energy(sigma->0) =    -1972.79693879
 
 d Force = 0.5626423E-01[-0.683E-01, 0.181E+00]  d Energy = 0.5591407E-01 0.350E-03
 d Force =-0.1124022E+01[-0.124E+02, 0.102E+02]  d Ewald  =-0.1124680E+01 0.658E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0910: real time    0.2836


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0526: real time    0.0178

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.699987  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.330787 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6260: real time   10.8978
    FEWALD:  cpu time    0.1508: real time    0.0382
    ORTHCH:  cpu time   14.0231: real time    3.5065
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  689.5827: real time  176.4707


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1514: real time    0.2903
    SETDIJ:  cpu time    1.0886: real time    0.2724
     EDDAV:  cpu time  128.6510: real time   32.5434
       DOS:  cpu time    0.5083: real time    0.1272
    CHARGE:  cpu time    1.5568: real time    0.3894
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  133.0052: real time   33.6351

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.2652572E-02  (-0.2135338E-01)
 number of electron    3072.0000486 magnetization 
 augmentation part      927.9415092 magnetization 

  free energy =  -0.197270269920E+04  energy without entropy=  -0.197300979590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5229: real time    0.1438
    SETDIJ:  cpu time    0.3346: real time    0.0846
     EDDAV:  cpu time  127.3808: real time   32.1813
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6291: real time    0.4074
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  130.0167: real time   32.8545

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2199451E-01  (-0.2215713E-01)
 number of electron    3072.0000485 magnetization 
 augmentation part      927.9359735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4615
  1.9771  1.5290  1.0524  1.0524  1.0874  0.9022  0.9022  0.7853  0.7853  0.7336
  0.6758  0.4909  0.3430  0.3430  0.3446  0.0840  0.1055  0.1055  0.1132  0.2429
  0.2429  0.2731  0.1507  0.2512  0.2512  0.2489  0.2432  0.1773  0.1810  0.1810
  0.2322  0.2231  0.2231  0.1899  0.1992  0.1992  0.2074  0.2055

  free energy =  -0.197272469371E+04  energy without entropy=  -0.197303281435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4711: real time    0.1302
    SETDIJ:  cpu time    0.3321: real time    0.0837
     EDDAV:  cpu time  126.3053: real time   31.9068
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6402: real time    0.4107
    MIXING:  cpu time    0.1368: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  128.9024: real time   32.5698

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2597345E-03  (-0.8744169E-03)
 number of electron    3072.0000486 magnetization 
 augmentation part      927.9379030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4633
  1.9785  1.5223  1.0556  1.0556  1.0634  0.9106  0.9106  0.9236  0.7797  0.7797
  0.6282  0.4785  0.4785  0.3496  0.3496  0.3462  0.0842  0.1007  0.1086  0.1086
  0.2491  0.2491  0.1511  0.1619  0.2524  0.2524  0.2438  0.2438  0.1810  0.1810
  0.2322  0.2245  0.2245  0.1901  0.2077  0.2077  0.2102  0.1957  0.1982

  free energy =  -0.197272443398E+04  energy without entropy=  -0.197303159857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4933: real time    0.1339
    SETDIJ:  cpu time    0.3273: real time    0.0821
     EDDAV:  cpu time  123.2393: real time   31.1446
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6423: real time    0.4106
    MIXING:  cpu time    0.1501: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  125.8694: real time   31.8132

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3047375E-04  (-0.1361312E-03)
 number of electron    3072.0000486 magnetization 
 augmentation part      927.9363957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4458
  1.9923  1.2880  1.0943  1.0943  0.9489  0.9283  0.9283  0.6924  0.5817  0.5187
  0.3757  0.3757  0.3810  0.0826  0.1049  0.1079  0.3041  0.1358  0.2859  0.1529
  0.2501  0.2501  0.1662  0.2491  0.2399  0.2399  0.2310  0.2257  0.1783  0.2124
  0.2087  0.1895  0.1978  0.1978  0.1936

  free energy =  -0.197272446445E+04  energy without entropy=  -0.197303163132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4479: real time    0.1192
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time   92.5143: real time   23.4581
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   93.3060: real time   23.6635

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.2855959E-05  (-0.5644039E-04)
 number of electron    3072.0000486 magnetization 
 augmentation part      927.9363957 magnetization 

  free energy =  -0.197272446731E+04  energy without entropy=  -0.197303190833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6047: real time    0.4013
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6477: real time    2.1630
    FORCOR:  cpu time    1.0471: real time    0.2614
    FORHAR:  cpu time    0.6058: real time    0.1517
    MIXING:  cpu time    0.1133: real time    0.0293
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.72446731 eV

  energy  without entropy=    -1973.03190833  energy(sigma->0) =    -1972.82694765
 
 d Force = 0.2408619E-01[-0.100E+00, 0.148E+00]  d Energy = 0.2448011E-01-0.394E-03
 d Force =-0.4892263E+01[-0.162E+02, 0.645E+01]  d Ewald  =-0.4892739E+01 0.477E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0896: real time    0.2819


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0210: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.724467  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.355267 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5004: real time   11.0288
    FEWALD:  cpu time    0.1494: real time    0.0379
    ORTHCH:  cpu time   14.0634: real time    3.5171
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  678.0267: real time  172.6947


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7318: real time    0.1857
    SETDIJ:  cpu time    0.6641: real time    0.1661
     EDDAV:  cpu time  135.8787: real time   34.3144
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6380: real time    0.4095
    MIXING:  cpu time    0.0464: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  138.9794: real time   35.0926

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2878247E-01  (-0.1881864E-01)
 number of electron    3072.0000798 magnetization 
 augmentation part      927.9515232 magnetization 

  free energy =  -0.197269568198E+04  energy without entropy=  -0.197301873465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4215: real time    0.1106
    SETDIJ:  cpu time    0.3575: real time    0.0922
     EDDAV:  cpu time  127.3706: real time   32.1804
       DOS:  cpu time    0.0161: real time    0.0041
    CHARGE:  cpu time    1.6273: real time    0.4069
    MIXING:  cpu time    0.1302: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  129.9231: real time   32.8268

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1960245E-01  (-0.2005188E-01)
 number of electron    3072.0000798 magnetization 
 augmentation part      927.9484590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4382
  1.9951  1.2808  1.1024  1.1024  0.9452  0.9360  0.9360  0.7111  0.5785  0.4316
  0.4316  0.4191  0.4191  0.4197  0.0835  0.0966  0.1076  0.1279  0.1537  0.1537
  0.2636  0.2636  0.2426  0.2426  0.2460  0.2460  0.1783  0.2186  0.2186  0.1870
  0.1936  0.1936  0.2365  0.2232  0.2139  0.2091  0.2063

  free energy =  -0.197271528442E+04  energy without entropy=  -0.197303782438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4601: real time    0.1215
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  120.1864: real time   30.3795
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6321: real time    0.4081
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  122.7554: real time   31.0285

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2490507E-03  (-0.7888490E-03)
 number of electron    3072.0000798 magnetization 
 augmentation part      927.9471560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4417
  1.9997  1.2786  1.1260  1.1260  0.9368  0.9368  0.9275  0.7368  0.5964  0.5964
  0.5479  0.4097  0.4097  0.4064  0.0833  0.0966  0.1088  0.1236  0.2746  0.2746
  0.1543  0.1543  0.1785  0.1785  0.2473  0.2473  0.2448  0.2448  0.2453  0.2309
  0.2309  0.1947  0.1947  0.1933  0.2047  0.2137  0.2096  0.2220

  free energy =  -0.197271503537E+04  energy without entropy=  -0.197303780325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1068
    SETDIJ:  cpu time    0.3353: real time    0.0847
     EDDAV:  cpu time  121.5743: real time   30.7266
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6065: real time    0.4041
    MIXING:  cpu time    0.1411: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  124.0808: real time   31.3598

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3426929E-04  (-0.1180850E-03)
 number of electron    3072.0000798 magnetization 
 augmentation part      927.9484710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4406
  2.0023  1.2915  1.1310  1.1310  0.9340  0.9340  0.9056  0.7523  0.6793  0.6793
  0.5578  0.4072  0.4072  0.4090  0.0841  0.2824  0.2824  0.0974  0.1093  0.1236
  0.1469  0.2610  0.2610  0.1568  0.2471  0.2471  0.2326  0.2326  0.1696  0.1796
  0.1796  0.2326  0.1942  0.1942  0.1926  0.2233  0.2052  0.2123  0.2123

  free energy =  -0.197271506964E+04  energy without entropy=  -0.197303764710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4321: real time    0.1127
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time   80.3725: real time   20.4172
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   81.1499: real time   20.6158

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5057716E-04  (-0.3157736E-04)
 number of electron    3072.0000798 magnetization 
 augmentation part      927.9484710 magnetization 

  free energy =  -0.197271501907E+04  energy without entropy=  -0.197303773900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6147: real time    0.4038
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6571: real time    2.1651
    FORCOR:  cpu time    1.0469: real time    0.2614
    FORHAR:  cpu time    0.6087: real time    0.1523
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.71501907 eV

  energy  without entropy=    -1973.03773900  energy(sigma->0) =    -1972.82259238
 
 d Force =-0.9928932E-02[-0.136E+00, 0.116E+00]  d Energy =-0.9448239E-02-0.481E-03
 d Force =-0.8783506E+01[-0.201E+02, 0.258E+01]  d Ewald  =-0.8783818E+01 0.312E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0733: real time    0.2784


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0360: real time    0.0123

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.715019  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.345819 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5104: real time   10.9370
    FEWALD:  cpu time    0.1516: real time    0.0385
    ORTHCH:  cpu time   14.1527: real time    3.5478
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  664.3588: real time  169.1344


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8623: real time    0.2178
    SETDIJ:  cpu time    1.2700: real time    0.3177
     EDDAV:  cpu time  125.6321: real time   31.7796
       DOS:  cpu time    0.0026: real time    0.0029
    CHARGE:  cpu time    1.5452: real time    0.3886
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  129.3603: real time   32.7186

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6242179E-01  (-0.1869091E-01)
 number of electron    3072.0000732 magnetization 
 augmentation part      927.9614243 magnetization 

  free energy =  -0.197265264785E+04  energy without entropy=  -0.197298750360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4081: real time    0.1099
    SETDIJ:  cpu time    0.3272: real time    0.0821
     EDDAV:  cpu time  126.8866: real time   32.0578
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6312: real time    0.4079
    MIXING:  cpu time    0.1248: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.3951: real time   32.6932

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2666990E-01  (-0.2229526E-01)
 number of electron    3072.0000731 magnetization 
 augmentation part      927.9601194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4279
  1.6572  1.3073  0.9753  0.9753  0.9418  0.9418  0.8357  0.8357  0.6210  0.4764
  0.4764  0.4042  0.4042  0.0885  0.0885  0.1036  0.3013  0.3013  0.1325  0.1367
  0.1551  0.1616  0.2590  0.2590  0.2484  0.1806  0.2311  0.2311  0.2317  0.1908
  0.1969  0.2124  0.2124  0.2046  0.2096  0.2169

  free energy =  -0.197267931775E+04  energy without entropy=  -0.197302089403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4120: real time    0.1072
    SETDIJ:  cpu time    0.3312: real time    0.0834
     EDDAV:  cpu time  126.8203: real time   32.0353
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6164: real time    0.4042
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.3262: real time   32.6669

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.7047339E-02  (-0.3761395E-02)
 number of electron    3072.0000732 magnetization 
 augmentation part      927.9508107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4273
  1.6569  1.3053  0.9503  0.9503  0.9678  0.9678  0.8395  0.8395  0.6584  0.5266
  0.4653  0.4653  0.3539  0.3539  0.0778  0.0921  0.0975  0.3136  0.1362  0.1362
  0.1575  0.1575  0.2587  0.2587  0.2570  0.2570  0.1822  0.2299  0.2299  0.2313
  0.1889  0.1920  0.2111  0.2111  0.2175  0.2033  0.2115

  free energy =  -0.197267227042E+04  energy without entropy=  -0.197300768241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4486: real time    0.1198
    SETDIJ:  cpu time    0.3329: real time    0.0839
     EDDAV:  cpu time  129.4437: real time   32.7046
       DOS:  cpu time    0.5378: real time   50.8654
    CHARGE:  cpu time    1.5704: real time    0.3961
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  132.4717: real time   84.2044

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.2057495E-04  (-0.3798497E-03)
 number of electron    3072.0000732 magnetization 
 augmentation part      927.9517068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4339
  1.6570  1.2984  1.0117  1.0117  0.9670  0.9670  0.8699  0.8699  0.8171  0.5387
  0.5387  0.5312  0.3589  0.3589  0.0747  0.0898  0.0976  0.1383  0.1383  0.2847
  0.2698  0.2698  0.1558  0.1620  0.2572  0.2480  0.2480  0.1858  0.1858  0.1821
  0.2304  0.2242  0.2242  0.2169  0.2169  0.2058  0.1898  0.1948

  free energy =  -0.197267229099E+04  energy without entropy=  -0.197300820432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   5)  ---------------------------------------


    POTLOK:  cpu time    0.8178: real time    0.2986
    SETDIJ:  cpu time    0.3361: real time    0.0850
     EDDAV:  cpu time  113.9856: real time   28.8333
       DOS:  cpu time    0.0167: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  115.1556: real time   29.2210

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.2697465E-04  (-0.7317891E-04)
 number of electron    3072.0000732 magnetization 
 augmentation part      927.9517068 magnetization 

  free energy =  -0.197267226402E+04  energy without entropy=  -0.197300804574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6027: real time    0.4007
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6310: real time    2.1586
    FORCOR:  cpu time    1.0450: real time    0.2617
    FORHAR:  cpu time    0.6095: real time    0.1517
    MIXING:  cpu time    0.1340: real time    0.0335
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.67226402 eV

  energy  without entropy=    -1973.00804574  energy(sigma->0) =    -1972.78419126
 
 d Force =-0.4370551E-01[-0.168E+00, 0.805E-01]  d Energy =-0.4275505E-01-0.950E-03
 d Force =-0.1271662E+02[-0.241E+02,-0.135E+01]  d Ewald  =-0.1271667E+02 0.474E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0610: real time    0.2735


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.672264  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.303064 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4201: real time   10.8886
    FEWALD:  cpu time    0.1485: real time    0.0375
    ORTHCH:  cpu time   13.6453: real time    3.4121
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  702.7127: real time  229.5585


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7425: real time    0.1878
    SETDIJ:  cpu time    1.1476: real time    0.2871
     EDDAV:  cpu time  128.4207: real time   32.4624
       DOS:  cpu time    0.5637: real time    0.1410
    CHARGE:  cpu time    1.5719: real time    0.3950
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  132.4960: real time   33.4857

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.9613666E-01  (-0.1987077E-01)
 number of electron    3072.0000264 magnetization 
 augmentation part      927.9489625 magnetization 

  free energy =  -0.197257615433E+04  energy without entropy=  -0.197292274159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4072: real time    0.1065
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  127.3520: real time   32.1765
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6171: real time    0.4043
    MIXING:  cpu time    0.1507: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.8710: real time   32.8113

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2068232E-01  (-0.2130951E-01)
 number of electron    3072.0000264 magnetization 
 augmentation part      927.9519704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4245
  1.5482  1.2746  1.0297  1.0297  0.9830  0.9830  0.8263  0.6325  0.5254  0.5254
  0.4028  0.4028  0.3235  0.3235  0.0776  0.0915  0.1061  0.1339  0.1410  0.2665
  0.2665  0.1648  0.1648  0.2581  0.2496  0.2370  0.2370  0.1897  0.2031  0.2031
  0.2198  0.2198  0.1971  0.2066  0.2126

  free energy =  -0.197259683666E+04  energy without entropy=  -0.197294285528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1075
    SETDIJ:  cpu time    0.3375: real time    0.0854
     EDDAV:  cpu time  119.8934: real time   30.3064
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6391: real time    0.4098
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  122.4219: real time   30.9444

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4683266E-04  (-0.6700226E-03)
 number of electron    3072.0000264 magnetization 
 augmentation part      927.9537120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4276
  1.5387  1.3818  1.0518  1.0518  0.9503  0.9503  0.8631  0.6310  0.6310  0.5780
  0.4057  0.4057  0.3396  0.3396  0.0773  0.0914  0.1012  0.1359  0.1359  0.2670
  0.2670  0.2667  0.1628  0.1648  0.2519  0.2377  0.2377  0.2273  0.2273  0.2175
  0.2033  0.2033  0.2062  0.2062  0.1937  0.1937

  free energy =  -0.197259688349E+04  energy without entropy=  -0.197294261722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4038: real time    0.1052
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  122.9790: real time   31.0833
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6289: real time    0.4073
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  125.5093: real time   31.7227

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4484219E-04  (-0.1278830E-03)
 number of electron    3072.0000264 magnetization 
 augmentation part      927.9536917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4350
  1.5485  1.5485  1.1087  1.1087  0.9334  0.9334  0.8888  0.7134  0.7134  0.5485
  0.4104  0.4104  0.3416  0.3416  0.0690  0.0913  0.1036  0.2820  0.2820  0.1344
  0.1384  0.2632  0.2538  0.2538  0.1616  0.1654  0.2389  0.2389  0.2276  0.2225
  0.2225  0.1844  0.2050  0.2050  0.2089  0.2002  0.1944

  free energy =  -0.197259683865E+04  energy without entropy=  -0.197294265688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5620: real time    0.1540
    SETDIJ:  cpu time    0.3354: real time    0.0849
     EDDAV:  cpu time   86.8243: real time   22.0297
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   87.7110: real time   22.2636

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3494514E-04  (-0.3328355E-04)
 number of electron    3072.0000264 magnetization 
 augmentation part      927.9536917 magnetization 

  free energy =  -0.197259680370E+04  energy without entropy=  -0.197294258290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6242: real time    0.4063
    FORLOC:  cpu time    0.5517: real time    0.1379
    FORNL :  cpu time    8.6518: real time    2.1661
    FORCOR:  cpu time    1.0534: real time    0.2611
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1299: real time    0.0325
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.59680370 eV

  energy  without entropy=    -1972.94258290  energy(sigma->0) =    -1972.71206343
 
 d Force =-0.7581532E-01[-0.201E+00, 0.491E-01]  d Energy =-0.7546031E-01-0.355E-03
 d Force =-0.1660228E+02[-0.280E+02,-0.525E+01]  d Ewald  =-0.1660216E+02-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0642: real time    0.2750


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0071: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.596804  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.227603 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3019: real time   10.9037
    FEWALD:  cpu time    0.1539: real time    0.0389
    ORTHCH:  cpu time   14.0439: real time    3.5120
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  664.9075: real time  169.3172


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1457: real time    0.2910
    SETDIJ:  cpu time    1.4189: real time    0.3525
     EDDAV:  cpu time  119.3044: real time   30.2381
       DOS:  cpu time    0.3926: real time    0.1125
    CHARGE:  cpu time    1.5545: real time    0.3910
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  123.8647: real time   31.3974

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.1247383E+00  (-0.1751436E-01)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.9526140 magnetization 

  free energy =  -0.197247210038E+04  energy without entropy=  -0.197282322074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4193: real time    0.1130
    SETDIJ:  cpu time    0.3267: real time    0.0819
     EDDAV:  cpu time  125.5175: real time   31.7183
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6443: real time    0.4091
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.0608: real time   32.3607

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1901429E-01  (-0.1911622E-01)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.9467551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4445
  1.5966  1.5387  1.1072  1.1072  1.0461  1.0461  0.8224  0.8224  0.8380  0.5696
  0.5696  0.4137  0.4137  0.0697  0.3435  0.3435  0.0914  0.1047  0.1314  0.2941
  0.1390  0.2702  0.2702  0.1583  0.1653  0.2622  0.1809  0.2002  0.2002  0.1926
  0.2375  0.2375  0.2022  0.2083  0.2204  0.2204  0.2307  0.2307  0.2398

  free energy =  -0.197249111467E+04  energy without entropy=  -0.197284250419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4240: real time    0.1130
    SETDIJ:  cpu time    0.3362: real time    0.0850
     EDDAV:  cpu time  121.8955: real time   30.8047
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6146: real time    0.4037
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  124.4392: real time   31.4490

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.7935618E-03  (-0.1126301E-02)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.9473595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4354
  1.5501  1.5501  0.8457  0.8457  0.9280  0.8605  0.8605  0.8496  0.7013  0.4814
  0.4814  0.4885  0.0702  0.3427  0.3427  0.3473  0.0925  0.1052  0.1401  0.1450
  0.1615  0.1701  0.2580  0.2436  0.2436  0.2346  0.2346  0.2273  0.2273  0.1918
  0.1918  0.2033  0.2033  0.2038  0.2148

  free energy =  -0.197249032111E+04  energy without entropy=  -0.197284182299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4192: real time    0.1102
    SETDIJ:  cpu time    0.3316: real time    0.0835
     EDDAV:  cpu time  126.3281: real time   31.9137
       DOS:  cpu time    0.0183: real time    0.0047
    CHARGE:  cpu time    1.6328: real time    0.4083
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  128.8511: real time   32.5505

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1038447E-03  (-0.1690343E-03)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.9459973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4364
  1.5452  1.5452  0.8512  0.8512  0.9928  0.9169  0.8359  0.8359  0.7759  0.5055
  0.5055  0.5258  0.3521  0.3521  0.0716  0.3382  0.0909  0.1050  0.1404  0.1446
  0.1614  0.2568  0.2468  0.2468  0.1725  0.2403  0.2403  0.1891  0.1891  0.2258
  0.2258  0.1967  0.2029  0.2029  0.2204  0.2102

  free energy =  -0.197249042495E+04  energy without entropy=  -0.197284184092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4029: real time    0.1055
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time   90.8149: real time   23.0288
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   91.5608: real time   23.2202

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.5059130E-04  (-0.4849676E-04)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.9459973 magnetization 

  free energy =  -0.197249037436E+04  energy without entropy=  -0.197284173108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6101: real time    0.4026
    FORLOC:  cpu time    0.5414: real time    0.1376
    FORNL :  cpu time    8.6636: real time    2.1647
    FORCOR:  cpu time    1.0553: real time    0.2642
    FORHAR:  cpu time    0.6115: real time    0.1531
    MIXING:  cpu time    0.1257: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.49037436 eV

  energy  without entropy=    -1972.84173108  energy(sigma->0) =    -1972.60749327
 
 d Force =-0.1065746E+00[-0.231E+00, 0.175E-01]  d Energy =-0.1064293E+00-0.145E-03
 d Force =-0.2037288E+02[-0.317E+02,-0.904E+01]  d Ewald  =-0.2037241E+02-0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2657: real time    0.3425


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0228: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.490374  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.121174 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3613: real time   10.8886
    FEWALD:  cpu time    0.1570: real time    0.0410
    ORTHCH:  cpu time   14.0289: real time    3.5083
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  663.7457: real time  169.0568


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time    1.6086: real time    0.4041
    SETDIJ:  cpu time    1.1475: real time    0.2871
     EDDAV:  cpu time  123.5080: real time   31.2971
       DOS:  cpu time    0.3472: real time    0.0873
    CHARGE:  cpu time    1.5703: real time    0.3944
    MIXING:  cpu time    0.0466: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  128.2306: real time   32.4823

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1536009E+00  (-0.1794434E-01)
 number of electron    3071.9999679 magnetization 
 augmentation part      927.9274263 magnetization 

  free energy =  -0.197233682403E+04  energy without entropy=  -0.197269004319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4814: real time    0.1250
    SETDIJ:  cpu time    0.3283: real time    0.0822
     EDDAV:  cpu time  125.4126: real time   31.6901
       DOS:  cpu time    0.5390: real time   30.6464
    CHARGE:  cpu time    1.8542: real time    0.4712
    MIXING:  cpu time    0.1353: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  128.7513: real time   63.0488

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1938181E-01  (-0.1962543E-01)
 number of electron    3071.9999680 magnetization 
 augmentation part      927.9259089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4430
  1.5678  1.4565  1.4565  0.8714  0.8714  0.9084  0.8658  0.7833  0.7833  0.5307
  0.5307  0.5153  0.4149  0.4149  0.0704  0.3571  0.0896  0.1056  0.3222  0.1347
  0.1438  0.1616  0.2639  0.1734  0.1854  0.1854  0.2512  0.2425  0.2425  0.2320
  0.2320  0.2236  0.2236  0.2009  0.2009  0.1995  0.2063  0.2154

  free energy =  -0.197235620584E+04  energy without entropy=  -0.197270915581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4020: real time    0.1058
    SETDIJ:  cpu time    0.3359: real time    0.0848
     EDDAV:  cpu time  123.3699: real time   31.1742
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6419: real time    0.4106
    MIXING:  cpu time    0.1369: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  125.9041: real time   31.8141

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4514759E-03  (-0.9497561E-03)
 number of electron    3071.9999679 magnetization 
 augmentation part      927.9287800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4481
  1.5996  1.4831  1.4831  0.9134  0.9134  0.9181  0.9181  0.7518  0.7518  0.6403
  0.5607  0.5607  0.4727  0.3815  0.3815  0.0704  0.0894  0.3283  0.1059  0.1354
  0.1439  0.2602  0.2602  0.1598  0.2587  0.1685  0.2451  0.1875  0.1875  0.2054
  0.2054  0.2339  0.2339  0.1987  0.1987  0.2066  0.2217  0.2217  0.2198

  free energy =  -0.197235575436E+04  energy without entropy=  -0.197270851354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1070
    SETDIJ:  cpu time    0.3490: real time    0.0894
     EDDAV:  cpu time  123.2133: real time   31.1374
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6159: real time    0.4041
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  125.7550: real time   31.7797

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2773793E-04  (-0.1630091E-03)
 number of electron    3071.9999679 magnetization 
 augmentation part      927.9281384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4438
  1.4543  1.4543  0.9541  0.9541  1.0319  0.9757  0.7663  0.7663  0.6196  0.6196
  0.5151  0.5151  0.3780  0.0808  0.3174  0.3174  0.1190  0.1345  0.1442  0.1511
  0.2639  0.2639  0.1671  0.2487  0.1908  0.1908  0.2153  0.2153  0.2323  0.2323
  0.1972  0.1972  0.2092  0.2151  0.2248

  free energy =  -0.197235578210E+04  energy without entropy=  -0.197270871148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4030: real time    0.1079
    SETDIJ:  cpu time    0.3456: real time    0.0850
     EDDAV:  cpu time   98.0702: real time   24.8430
       DOS:  cpu time    0.0177: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   98.8362: real time   25.0403

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.2417172E-04  (-0.7526943E-04)
 number of electron    3071.9999679 magnetization 
 augmentation part      927.9281384 magnetization 

  free energy =  -0.197235575793E+04  energy without entropy=  -0.197270855484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6016: real time    0.4004
    FORLOC:  cpu time    0.5442: real time    0.1374
    FORNL :  cpu time    8.6360: real time    2.1581
    FORCOR:  cpu time    1.1120: real time    0.2789
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1206: real time    0.0302
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.35575793 eV

  energy  without entropy=    -1972.70855484  energy(sigma->0) =    -1972.47335690
 
 d Force =-0.1342340E+00[-0.258E+00,-0.107E-01]  d Energy =-0.1346164E+00 0.382E-03
 d Force =-0.2396074E+02[-0.353E+02,-0.127E+02]  d Ewald  =-0.2396007E+02-0.674E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0878: real time    0.2825


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0214: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.355758  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.986558 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3849: real time   10.9335
    FEWALD:  cpu time    0.1511: real time    0.0378
    ORTHCH:  cpu time   13.9596: real time    3.4911
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time  675.1653: real time  202.4550


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4794: real time    0.3742
    SETDIJ:  cpu time    1.2324: real time    0.3084
     EDDAV:  cpu time  118.6123: real time   30.0047
       DOS:  cpu time    0.7228: real time    0.1880
    CHARGE:  cpu time    1.5494: real time    0.3894
    MIXING:  cpu time    0.0456: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  123.6442: real time   31.2767

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1768830E+00  (-0.1744889E-01)
 number of electron    3071.9999812 magnetization 
 augmentation part      927.9071471 magnetization 

  free energy =  -0.197217889909E+04  energy without entropy=  -0.197252859861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4072: real time    0.1064
    SETDIJ:  cpu time    0.3326: real time    0.0841
     EDDAV:  cpu time  125.5485: real time   31.7214
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6356: real time    0.4091
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  128.0688: real time   32.3572

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1920516E-01  (-0.1921052E-01)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.9124671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4357
  1.4710  1.4710  0.9447  0.9447  1.0062  1.0062  0.7166  0.7166  0.7261  0.6198
  0.5246  0.5246  0.3687  0.3687  0.0795  0.3301  0.1166  0.2795  0.2795  0.1321
  0.1415  0.1462  0.1650  0.2670  0.1861  0.1861  0.2427  0.2427  0.2221  0.2221
  0.2247  0.2247  0.2027  0.2027  0.2058  0.2058  0.2063

  free energy =  -0.197219810425E+04  energy without entropy=  -0.197254792795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4295: real time    0.1125
    SETDIJ:  cpu time    0.3350: real time    0.0847
     EDDAV:  cpu time  125.0378: real time   31.5966
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6183: real time    0.4047
    MIXING:  cpu time    0.1358: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  127.5754: real time   32.2373

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6956604E-03  (-0.1103258E-02)
 number of electron    3071.9999812 magnetization 
 augmentation part      927.9115585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4383
  1.4937  1.4937  1.0490  0.9954  0.9266  0.9266  0.8306  0.8306  0.7410  0.6154
  0.5016  0.5016  0.4602  0.4099  0.0773  0.3318  0.0978  0.1166  0.2900  0.2900
  0.1358  0.1461  0.1523  0.2672  0.1712  0.2472  0.1937  0.1937  0.2176  0.2176
  0.2351  0.2263  0.2263  0.2011  0.2059  0.2059  0.2202  0.2114

  free energy =  -0.197219740859E+04  energy without entropy=  -0.197254733125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4402: real time    0.1147
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  123.1544: real time   31.1195
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6409: real time    0.4103
    MIXING:  cpu time    0.1367: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  125.7136: real time   31.7640

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5549693E-05  (-0.2210789E-03)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.9140629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  1.5128  1.5128  1.2192  0.9203  0.9203  0.9510  0.9510  0.8298  0.8298  0.6161
  0.4963  0.4963  0.4586  0.4586  0.0765  0.0877  0.3291  0.1169  0.2865  0.2865
  0.1326  0.1428  0.2664  0.1533  0.1701  0.2484  0.1865  0.1865  0.2137  0.2137
  0.2365  0.2232  0.2232  0.1974  0.2025  0.2025  0.2098  0.2245  0.2182

  free energy =  -0.197219740304E+04  energy without entropy=  -0.197254748408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3968: real time    0.1054
    SETDIJ:  cpu time    0.3330: real time    0.0823
     EDDAV:  cpu time   89.6917: real time   22.7476
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6193: real time    0.4049
    MIXING:  cpu time    0.1490: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time   92.2078: real time   23.3821

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.1151683E-03  (-0.6529724E-04)
 number of electron    3071.9999812 magnetization 
 augmentation part      927.9130916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4270
  1.4527  1.4527  0.8658  0.8658  0.8808  0.8476  0.8476  0.6504  0.6504  0.4754
  0.4754  0.5186  0.5186  0.0776  0.0857  0.1224  0.2847  0.2847  0.1481  0.1481
  0.1657  0.1742  0.2635  0.2523  0.2523  0.1989  0.2188  0.2188  0.2257  0.2257
  0.2082  0.2135  0.2135  0.2249  0.2357

  free energy =  -0.197219728787E+04  energy without entropy=  -0.197254728236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3930: real time    0.1048
    SETDIJ:  cpu time    0.3310: real time    0.0833
     EDDAV:  cpu time   81.2307: real time   20.6336
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   81.9720: real time   20.8262

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1925585E-04  (-0.2597450E-04)
 number of electron    3071.9999812 magnetization 
 augmentation part      927.9130916 magnetization 

  free energy =  -0.197219726861E+04  energy without entropy=  -0.197254742523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6145: real time    0.4036
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6648: real time    2.1683
    FORCOR:  cpu time    1.0486: real time    0.2622
    FORHAR:  cpu time    0.5955: real time    0.1517
    MIXING:  cpu time    0.1209: real time    0.0300
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.19726861 eV

  energy  without entropy=    -1972.54742523  energy(sigma->0) =    -1972.31398749
 
 d Force =-0.1584162E+00[-0.281E+00,-0.357E-01]  d Energy =-0.1584893E+00 0.731E-04
 d Force =-0.2727836E+02[-0.385E+02,-0.160E+02]  d Ewald  =-0.2727743E+02-0.930E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0827: real time    0.2813


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.197269  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.828068 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4407: real time   10.9104
    FEWALD:  cpu time    0.1506: real time    0.0383
    ORTHCH:  cpu time   14.0709: real time    3.5188
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  746.4582: real time  189.9880


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3878: real time    0.0994
    SETDIJ:  cpu time    1.1099: real time    0.2785
     EDDAV:  cpu time  126.3238: real time   31.9207
       DOS:  cpu time    0.4877: real time    0.1220
    CHARGE:  cpu time    1.5642: real time    0.3911
    MIXING:  cpu time    0.0461: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  129.9219: real time   32.8240

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1994841E+00  (-0.1838338E-01)
 number of electron    3071.9999985 magnetization 
 augmentation part      927.8999021 magnetization 

  free energy =  -0.197199780372E+04  energy without entropy=  -0.197234115917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4341: real time    0.1132
    SETDIJ:  cpu time    0.3371: real time    0.0853
     EDDAV:  cpu time  127.4444: real time   32.1992
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6371: real time    0.4094
    MIXING:  cpu time    0.1311: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  130.0004: real time   32.8443

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2057229E-01  (-0.2087311E-01)
 number of electron    3071.9999984 magnetization 
 augmentation part      927.8999854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4343
  1.4598  1.4598  0.9528  0.9528  0.9025  0.8360  0.8360  0.7491  0.7491  0.4836
  0.4836  0.5921  0.5921  0.0767  0.0830  0.3354  0.3354  0.1198  0.1394  0.1518
  0.1689  0.1742  0.2590  0.2575  0.2575  0.2164  0.2164  0.2443  0.2443  0.1989
  0.2035  0.2035  0.2154  0.2272  0.2272  0.2345  0.2312

  free energy =  -0.197201837601E+04  energy without entropy=  -0.197236282691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1081
    SETDIJ:  cpu time    0.3277: real time    0.0822
     EDDAV:  cpu time  120.0684: real time   30.3461
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6228: real time    0.4059
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  122.5852: real time   30.9798

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2574911E-03  (-0.7450954E-03)
 number of electron    3071.9999985 magnetization 
 augmentation part      927.8972335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4395
  1.4777  1.4777  0.9550  0.9550  0.9369  0.8263  0.8263  0.5474  0.5474  0.7373
  0.7373  0.6177  0.5791  0.5791  0.0766  0.0828  0.1139  0.3261  0.1394  0.1512
  0.2888  0.1687  0.1738  0.1901  0.1901  0.2579  0.2579  0.2503  0.2503  0.1991
  0.2190  0.2190  0.2150  0.2150  0.2143  0.2345  0.2345  0.2321

  free energy =  -0.197201811852E+04  energy without entropy=  -0.197236124610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8114: real time   15.0620
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  121.2041: real time   30.6389
       DOS:  cpu time    0.0184: real time    0.0048
    CHARGE:  cpu time    1.6368: real time    0.4094
    MIXING:  cpu time    0.1356: real time    0.0339
    --------------------------------------------
      LOOP:  cpu time  124.1327: real time   46.2308

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1808553E-04  (-0.1312262E-03)
 number of electron    3071.9999985 magnetization 
 augmentation part      927.8970229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4378
  1.4958  1.4958  0.9519  0.9519  0.8802  0.7927  0.7927  0.7809  0.7809  0.5813
  0.5813  0.6729  0.5790  0.5790  0.3825  0.0765  0.0828  0.1128  0.1408  0.1505
  0.1505  0.2814  0.1730  0.1862  0.2569  0.2569  0.2492  0.2492  0.1991  0.2053
  0.2053  0.2153  0.2153  0.2230  0.2230  0.2429  0.2160  0.2344  0.2282

  free energy =  -0.197201813660E+04  energy without entropy=  -0.197236178332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   5)  ---------------------------------------


    POTLOK:  cpu time    0.8231: real time   19.0126
    SETDIJ:  cpu time    0.3303: real time    0.0831
     EDDAV:  cpu time   87.5624: real time   22.2109
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   88.7321: real time   41.3107

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6607536E-04  (-0.3940668E-04)
 number of electron    3071.9999985 magnetization 
 augmentation part      927.8970229 magnetization 

  free energy =  -0.197201807053E+04  energy without entropy=  -0.197236153522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5971: real time    0.3993
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6346: real time    2.1591
    FORCOR:  cpu time    1.0512: real time    0.2637
    FORHAR:  cpu time    0.6205: real time    0.1563
    MIXING:  cpu time    0.1462: real time    0.0366
    OFIELD:  cpu time    0.0285: real time    0.0094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.01807053 eV

  energy  without entropy=    -1972.36153522  energy(sigma->0) =    -1972.13255876
 
 d Force =-0.1798222E+00[-0.303E+00,-0.566E-01]  d Energy =-0.1791981E+00-0.624E-03
 d Force =-0.3026993E+02[-0.415E+02,-0.190E+02]  d Ewald  =-0.3026873E+02-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2168: real time    0.3256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0363: real time    0.0125

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.018071  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.648870 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3794: real time   10.8805
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   14.1111: real time    3.5284
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  662.7868: real time  202.3696


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8131: real time    0.2056
    SETDIJ:  cpu time    1.1662: real time    0.2922
     EDDAV:  cpu time  125.4288: real time   31.8618
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.5967: real time    0.3992
    MIXING:  cpu time    0.0450: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  129.0699: real time   32.7752

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2170656E+00  (-0.1900547E-01)
 number of electron    3072.0000089 magnetization 
 augmentation part      927.8808659 magnetization 

  free energy =  -0.197180107100E+04  energy without entropy=  -0.197213521438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4212: real time    0.1099
    SETDIJ:  cpu time    0.3373: real time    0.0853
     EDDAV:  cpu time  127.1426: real time   32.1205
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6145: real time    0.4067
    MIXING:  cpu time    0.1263: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time  129.6569: real time   32.7571

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2143891E-01  (-0.2043762E-01)
 number of electron    3072.0000089 magnetization 
 augmentation part      927.8797123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4385
  1.4846  1.4846  0.9969  0.8679  0.8679  0.8471  0.8471  0.7012  0.7012  0.5614
  0.5614  0.6036  0.5112  0.3356  0.3356  0.0774  0.0830  0.1350  0.1440  0.1440
  0.1572  0.1732  0.2649  0.1897  0.2481  0.2481  0.2408  0.2408  0.2234  0.2234
  0.2279  0.2066  0.2066  0.2138  0.2138  0.2169

  free energy =  -0.197182250991E+04  energy without entropy=  -0.197215566997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3854: real time    0.0969
    SETDIJ:  cpu time    0.3364: real time    0.0851
     EDDAV:  cpu time  123.6043: real time   31.2341
       DOS:  cpu time    0.0157: real time    0.0040
    CHARGE:  cpu time    1.6439: real time    0.4093
    MIXING:  cpu time    0.1299: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  126.1172: real time   31.8620

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1813410E-02  (-0.1663527E-02)
 number of electron    3072.0000089 magnetization 
 augmentation part      927.8747816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4385
  1.4800  1.4800  0.9744  0.8732  0.8732  0.8569  0.8569  0.7157  0.7157  0.5502
  0.5502  0.6033  0.5154  0.4745  0.0774  0.0819  0.3288  0.3288  0.1257  0.1399
  0.1399  0.1573  0.2660  0.1743  0.2528  0.2528  0.1912  0.1912  0.2414  0.2234
  0.2234  0.2039  0.2333  0.2156  0.2156  0.2161  0.2239

  free energy =  -0.197182069650E+04  energy without entropy=  -0.197215457848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4309: real time    0.1130
    SETDIJ:  cpu time    0.3545: real time    0.0911
     EDDAV:  cpu time  134.1564: real time   33.8725
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6211: real time    0.4054
    MIXING:  cpu time    0.1319: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  136.7128: real time   34.5195

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.8079252E-04  (-0.2152074E-03)
 number of electron    3072.0000089 magnetization 
 augmentation part      927.8741791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  1.4948  1.4948  0.9907  0.8746  0.8746  0.8440  0.8440  0.7185  0.7185  0.5650
  0.5650  0.5971  0.5971  0.5093  0.3313  0.3313  0.0765  0.0829  0.0964  0.1409
  0.1409  0.1565  0.2670  0.2598  0.2598  0.1754  0.1943  0.1943  0.1870  0.2268
  0.2268  0.2429  0.2374  0.2277  0.2277  0.2118  0.2118  0.2169

  free energy =  -0.197182077729E+04  energy without entropy=  -0.197215466008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3992: real time    0.1050
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time   85.2210: real time   21.6256
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   85.9631: real time   21.8164

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4454621E-04  (-0.3072633E-04)
 number of electron    3072.0000089 magnetization 
 augmentation part      927.8741791 magnetization 

  free energy =  -0.197182073274E+04  energy without entropy=  -0.197215454675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6176: real time    0.4029
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6785: real time    2.1707
    FORCOR:  cpu time    1.0760: real time    0.2710
    FORHAR:  cpu time    0.6086: real time    0.1522
    MIXING:  cpu time    0.1343: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.82073274 eV

  energy  without entropy=    -1972.15454675  energy(sigma->0) =    -1971.93200408
 
 d Force =-0.1978012E+00[-0.320E+00,-0.759E-01]  d Energy =-0.1973378E+00-0.463E-03
 d Force =-0.3288519E+02[-0.441E+02,-0.217E+02]  d Ewald  =-0.3288383E+02-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0847: real time    0.2814


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.820733  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.451533 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5808: real time   10.9578
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.0590: real time    3.5158
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  674.5819: real time  171.8350


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7088: real time    0.1793
    SETDIJ:  cpu time    1.3974: real time    0.3495
     EDDAV:  cpu time  123.2362: real time   31.2404
       DOS:  cpu time    0.6094: real time    0.1524
    CHARGE:  cpu time    1.5745: real time    0.3938
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  127.5762: real time   32.3280

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.2307141E+00  (-0.1862329E-01)
 number of electron    3072.0000200 magnetization 
 augmentation part      927.8499382 magnetization 

  free energy =  -0.197159006315E+04  energy without entropy=  -0.197191208982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4343: real time    0.1173
    SETDIJ:  cpu time    0.3275: real time    0.0821
     EDDAV:  cpu time  125.4334: real time   31.6967
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6342: real time    0.4086
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  127.9967: real time   32.3466

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1911894E-01  (-0.1967565E-01)
 number of electron    3072.0000200 magnetization 
 augmentation part      927.8527159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4213
  1.3283  1.1503  1.0010  0.7895  0.7895  0.7639  0.7639  0.8112  0.5494  0.5494
  0.5965  0.4865  0.4865  0.4380  0.3488  0.0801  0.0892  0.1046  0.3007  0.1418
  0.1418  0.1593  0.1837  0.1837  0.2589  0.2490  0.2051  0.2112  0.2112  0.2382
  0.2382  0.2272  0.2272  0.2249  0.2178

  free energy =  -0.197160918209E+04  energy without entropy=  -0.197193118324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4171: real time    0.1090
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  124.9059: real time   31.5611
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6216: real time    0.4054
    MIXING:  cpu time    0.1224: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  127.4092: real time   32.1919

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.9554636E-04  (-0.5596311E-03)
 number of electron    3072.0000200 magnetization 
 augmentation part      927.8546457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4264
  1.3563  1.1291  1.0105  0.8248  0.8248  0.8252  0.7717  0.7717  0.6064  0.6064
  0.5910  0.5910  0.4795  0.4795  0.3371  0.3371  0.0798  0.0898  0.1048  0.1408
  0.1436  0.1613  0.1790  0.1790  0.2575  0.2484  0.2155  0.2155  0.2053  0.2387
  0.2387  0.2278  0.2272  0.2272  0.2145  0.2145

  free energy =  -0.197160927764E+04  energy without entropy=  -0.197193131231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1053
    SETDIJ:  cpu time    0.3314: real time    0.0835
     EDDAV:  cpu time  117.3242: real time   29.6625
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  118.0782: real time   29.8555

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.3265217E-05  (-0.8936540E-04)
 number of electron    3072.0000200 magnetization 
 augmentation part      927.8546457 magnetization 

  free energy =  -0.197160928090E+04  energy without entropy=  -0.197193126750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6164: real time    0.4041
    FORLOC:  cpu time    0.5469: real time    0.1372
    FORNL :  cpu time    8.6539: real time    2.1644
    FORCOR:  cpu time    1.0506: real time    0.2630
    FORHAR:  cpu time    0.6095: real time    0.1525
    MIXING:  cpu time    0.1256: real time    0.0314
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.60928090 eV

  energy  without entropy=    -1971.93126750  energy(sigma->0) =    -1971.71660977
 
 d Force =-0.2116363E+00[-0.333E+00,-0.901E-01]  d Energy =-0.2114518E+00-0.185E-03
 d Force =-0.3508325E+02[-0.462E+02,-0.240E+02]  d Ewald  =-0.3508184E+02-0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2671: real time    0.3430


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0219: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.609281  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.240081 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6504: real time   11.0854
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.1597: real time    3.5425
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  569.1783: real time  145.2141


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8377: real time    0.2117
    SETDIJ:  cpu time    1.1526: real time    0.2886
     EDDAV:  cpu time  126.8295: real time   32.0401
       DOS:  cpu time    0.3935: real time    0.1122
    CHARGE:  cpu time    1.5507: real time    0.3900
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  130.8139: real time   33.0551

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2411498E+00  (-0.2008898E-01)
 number of electron    3072.0000458 magnetization 
 augmentation part      927.8417760 magnetization 

  free energy =  -0.197136812783E+04  energy without entropy=  -0.197167662332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4047: real time    0.1092
    SETDIJ:  cpu time    0.3453: real time    0.0847
     EDDAV:  cpu time  125.7454: real time   31.7746
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6324: real time    0.4082
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  128.2781: real time   32.4144

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1985774E-01  (-0.2006675E-01)
 number of electron    3072.0000458 magnetization 
 augmentation part      927.8391341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4231
  1.3703  1.1048  0.9789  0.9203  0.9203  0.8366  0.7647  0.7647  0.6433  0.6433
  0.5783  0.5783  0.4722  0.4722  0.3457  0.3457  0.0789  0.0906  0.1046  0.3032
  0.1359  0.1462  0.1570  0.1763  0.1863  0.1863  0.2564  0.2564  0.2536  0.2380
  0.2380  0.2332  0.2297  0.2055  0.2194  0.2194  0.2088  0.2154

  free energy =  -0.197138798557E+04  energy without entropy=  -0.197169709857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4375: real time    0.1148
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  120.1050: real time   30.3614
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6233: real time    0.4035
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  122.6461: real time   31.0003

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2903001E-03  (-0.7828842E-03)
 number of electron    3072.0000458 magnetization 
 augmentation part      927.8373600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4323
  1.3957  1.1288  0.9215  0.9215  0.9294  0.8737  0.8253  0.8253  0.6123  0.6123
  0.6373  0.6373  0.5901  0.5201  0.5201  0.3464  0.3464  0.0789  0.0892  0.1039
  0.1334  0.1455  0.1528  0.1705  0.1827  0.1827  0.2543  0.2543  0.2510  0.2380
  0.2380  0.2335  0.2223  0.2223  0.2194  0.2194  0.2055  0.2100  0.2100

  free energy =  -0.197138769527E+04  energy without entropy=  -0.197169670088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4386: real time    0.1137
    SETDIJ:  cpu time    0.3260: real time    0.0817
     EDDAV:  cpu time  120.6260: real time   30.4893
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6366: real time    0.4096
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  123.1938: real time   31.1361

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.6804924E-04  (-0.1465673E-03)
 number of electron    3072.0000458 magnetization 
 augmentation part      927.8361303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  1.3001  0.9727  0.9727  0.9971  0.9971  0.8001  0.8001  0.8095  0.5144  0.5144
  0.6032  0.5049  0.5049  0.4932  0.3283  0.0880  0.0954  0.1098  0.1344  0.1592
  0.2704  0.1745  0.1871  0.1871  0.2544  0.2425  0.2425  0.2343  0.2343  0.2344
  0.2028  0.2082  0.2208  0.2163  0.2149

  free energy =  -0.197138776332E+04  energy without entropy=  -0.197169661518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4258: real time    0.1105
    SETDIJ:  cpu time    0.3346: real time    0.0845
     EDDAV:  cpu time   99.8963: real time   25.2988
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  100.6737: real time   25.4981

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.3108289E-05  (-0.9300035E-04)
 number of electron    3072.0000458 magnetization 
 augmentation part      927.8361303 magnetization 

  free energy =  -0.197138776642E+04  energy without entropy=  -0.197169666995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6072: real time    0.4020
    FORLOC:  cpu time    0.5504: real time    0.1377
    FORNL :  cpu time    8.6816: real time    2.1726
    FORCOR:  cpu time    1.0449: real time    0.2609
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1210: real time    0.0303
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.38776642 eV

  energy  without entropy=    -1971.69666995  energy(sigma->0) =    -1971.49073427
 
 d Force =-0.2227400E+00[-0.345E+00,-0.101E+00]  d Energy =-0.2215145E+00-0.123E-02
 d Force =-0.3680930E+02[-0.478E+02,-0.258E+02]  d Ewald  =-0.3680788E+02-0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0971: real time    0.2860


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0361: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.387766  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.018566 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.7979: real time   10.9356
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.1072: real time    3.5274
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  673.5168: real time  171.3496


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8777: real time    0.2215
    SETDIJ:  cpu time    1.2571: real time    0.3145
     EDDAV:  cpu time  131.5876: real time   33.2872
       DOS:  cpu time    0.7291: real time    0.1943
    CHARGE:  cpu time    1.5693: real time    0.3945
    MIXING:  cpu time    0.0450: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  136.0680: real time   34.4238

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2511128E+00  (-0.2303041E-01)
 number of electron    3072.0000730 magnetization 
 augmentation part      927.8141359 magnetization 

  free energy =  -0.197113665050E+04  energy without entropy=  -0.197143244994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4301: real time    0.1144
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  127.1215: real time   32.1130
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6215: real time    0.4054
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.6441: real time   32.7508

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2286358E-01  (-0.2257712E-01)
 number of electron    3072.0000729 magnetization 
 augmentation part      927.8066443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4240
  1.3126  0.9974  0.9974  0.9860  0.9860  0.8322  0.8322  0.8319  0.5638  0.5638
  0.6072  0.5138  0.5138  0.3936  0.3936  0.0858  0.0927  0.1131  0.1218  0.3145
  0.1503  0.1625  0.1777  0.1921  0.1921  0.2550  0.2550  0.2442  0.2442  0.2272
  0.2272  0.2051  0.2051  0.2323  0.2323  0.2163  0.2163

  free energy =  -0.197115951408E+04  energy without entropy=  -0.197145553322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4151: real time    0.1099
    SETDIJ:  cpu time    0.3330: real time    0.0840
     EDDAV:  cpu time  125.1319: real time   31.6142
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6411: real time    0.4104
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  127.6708: real time   32.2560

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1255090E-02  (-0.1381915E-02)
 number of electron    3072.0000731 magnetization 
 augmentation part      927.8012183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4248
  1.3288  0.9971  0.9971  0.9990  0.9990  0.8676  0.8676  0.7976  0.5693  0.5693
  0.6280  0.5682  0.4849  0.4242  0.4242  0.3414  0.0856  0.0943  0.1087  0.1207
  0.1489  0.1489  0.1681  0.2632  0.2574  0.2574  0.2472  0.2472  0.1870  0.1966
  0.1966  0.2346  0.2346  0.2089  0.2089  0.2229  0.2229  0.2171

  free energy =  -0.197115825899E+04  energy without entropy=  -0.197145366811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4053: real time    0.1077
    SETDIJ:  cpu time    0.3329: real time    0.0823
     EDDAV:  cpu time  139.0052: real time   35.0888
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6169: real time    0.4043
    MIXING:  cpu time    0.1368: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  141.5150: real time   35.7218

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.1102698E-04  (-0.2208752E-03)
 number of electron    3072.0000730 magnetization 
 augmentation part      927.8018212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4276
  1.4140  0.9819  0.9819  1.0270  1.0270  0.9217  0.9217  0.7121  0.7121  0.5876
  0.5876  0.6033  0.4449  0.4449  0.4911  0.3421  0.0845  0.0921  0.1037  0.1255
  0.1255  0.1498  0.1658  0.2681  0.2681  0.2575  0.2524  0.2524  0.1845  0.1845
  0.2367  0.2367  0.2053  0.2053  0.2028  0.2086  0.2269  0.2216  0.2164

  free energy =  -0.197115827001E+04  energy without entropy=  -0.197145370594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4238: real time    0.1114
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time   86.7877: real time   22.0243
       DOS:  cpu time    0.0163: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   87.5535: real time   22.2213

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4940532E-04  (-0.3877871E-04)
 number of electron    3072.0000730 magnetization 
 augmentation part      927.8018212 magnetization 

  free energy =  -0.197115822061E+04  energy without entropy=  -0.197145366461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6137: real time    0.4034
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6423: real time    2.1608
    FORCOR:  cpu time    1.0349: real time    0.2614
    FORHAR:  cpu time    0.6076: real time    0.1517
    MIXING:  cpu time    0.1568: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.15822061 eV

  energy  without entropy=    -1971.45366461  energy(sigma->0) =    -1971.25670194
 
 d Force =-0.2301374E+00[-0.351E+00,-0.110E+00]  d Energy =-0.2295458E+00-0.592E-03
 d Force =-0.3800622E+02[-0.490E+02,-0.271E+02]  d Ewald  =-0.3800490E+02-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0676: real time    0.2758


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.158221  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.789020 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2647: real time   10.8924
    FEWALD:  cpu time    0.1500: real time    0.0380
    ORTHCH:  cpu time   13.7056: real time    3.4278
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  689.1417: real time  175.3922


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3845: real time    0.0983
    SETDIJ:  cpu time    1.3051: real time    0.3269
     EDDAV:  cpu time  127.4060: real time   32.2178
       DOS:  cpu time    0.4164: real time    0.1604
    CHARGE:  cpu time    1.5571: real time    0.3915
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  131.1170: real time   33.2071

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2543956E+00  (-0.2041005E-01)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7577984 magnetization 

  free energy =  -0.197090387443E+04  energy without entropy=  -0.197118479751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4120: real time    0.1071
    SETDIJ:  cpu time    0.3274: real time    0.0819
     EDDAV:  cpu time  125.5771: real time   31.7323
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6228: real time    0.4085
    MIXING:  cpu time    0.1264: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time  128.0811: real time   32.3646

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2098574E-01  (-0.2123419E-01)
 number of electron    3072.0000776 magnetization 
 augmentation part      927.7640343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4218
  1.3453  1.0937  1.0937  0.9922  0.9922  0.8539  0.6534  0.6534  0.6127  0.6127
  0.5109  0.4532  0.4532  0.3637  0.3637  0.0943  0.0987  0.1220  0.1403  0.1498
  0.1595  0.2780  0.1859  0.1859  0.2491  0.2491  0.2478  0.2413  0.2264  0.2264
  0.2269  0.2161  0.2161  0.2140  0.2019  0.2062

  free energy =  -0.197092486017E+04  energy without entropy=  -0.197120742213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4132: real time    0.1060
    SETDIJ:  cpu time    0.3254: real time    0.0814
     EDDAV:  cpu time  125.0917: real time   31.6054
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6231: real time    0.4060
    MIXING:  cpu time    0.1288: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  127.6030: real time   32.2360

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6679727E-03  (-0.1153671E-02)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7642948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4236
  1.3453  1.1448  1.1448  0.9952  0.9952  0.9073  0.6696  0.6696  0.6104  0.6104
  0.4471  0.4471  0.5093  0.4207  0.4207  0.0937  0.0970  0.1210  0.1422  0.1422
  0.2906  0.1559  0.1805  0.1858  0.1858  0.2521  0.2521  0.2483  0.2429  0.2311
  0.2209  0.2209  0.2254  0.2254  0.2137  0.2061  0.2035

  free energy =  -0.197092419219E+04  energy without entropy=  -0.197120523720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4377: real time    0.1155
    SETDIJ:  cpu time    0.3303: real time    0.0831
     EDDAV:  cpu time  127.9135: real time   32.3154
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6363: real time    0.4092
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  130.4655: real time   32.9600

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1433463E-04  (-0.2413308E-03)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7694328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4219
  1.4142  1.3306  0.9861  0.9861  1.0052  1.0052  0.6860  0.6860  0.5913  0.5303
  0.5303  0.4583  0.4583  0.4291  0.4291  0.0918  0.0962  0.0962  0.1217  0.1401
  0.2944  0.1553  0.1736  0.1867  0.1867  0.2521  0.2521  0.2505  0.2271  0.2271
  0.2424  0.1971  0.2045  0.2293  0.2293  0.2154  0.2154  0.2226

  free energy =  -0.197092420653E+04  energy without entropy=  -0.197120608309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4273: real time    0.1121
    SETDIJ:  cpu time    0.3269: real time    0.0820
     EDDAV:  cpu time   96.1422: real time   24.3651
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6285: real time    0.4072
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time   98.6794: real time   25.0051

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1183585E-03  (-0.7951510E-04)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7700283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4208
  1.4232  1.3488  1.0115  1.0115  0.9789  0.9789  0.7020  0.7020  0.5925  0.4811
  0.4811  0.5137  0.5137  0.4132  0.4132  0.3251  0.3251  0.0799  0.0948  0.0990
  0.1212  0.1467  0.1467  0.1697  0.2621  0.2500  0.2500  0.2437  0.2437  0.1841
  0.1841  0.2018  0.2018  0.2270  0.2270  0.2076  0.2221  0.2160  0.2160

  free energy =  -0.197092408817E+04  energy without entropy=  -0.197120552659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4135: real time    0.1112
    SETDIJ:  cpu time    0.3332: real time    0.0817
     EDDAV:  cpu time   73.6891: real time   18.7387
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   74.4529: real time   18.9360

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1637480E-04  (-0.1905939E-04)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7700283 magnetization 

  free energy =  -0.197092407180E+04  energy without entropy=  -0.197120581638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6129: real time    0.4032
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6318: real time    2.1581
    FORCOR:  cpu time    1.0510: real time    0.2636
    FORHAR:  cpu time    0.6102: real time    0.1528
    MIXING:  cpu time    0.1469: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.92407180 eV

  energy  without entropy=    -1971.20581638  energy(sigma->0) =    -1971.01798666
 
 d Force =-0.2342796E+00[-0.356E+00,-0.113E+00]  d Energy =-0.2341488E+00-0.131E-03
 d Force =-0.3865174E+02[-0.495E+02,-0.278E+02]  d Ewald  =-0.3865058E+02-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1203: real time    0.2937


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0220: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.924072  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.554872 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3827: real time   10.9337
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.1167: real time    3.5289
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  757.6525: real time  192.8893


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2332: real time    0.3112
    SETDIJ:  cpu time    0.7648: real time    0.1918
     EDDAV:  cpu time  129.2429: real time   32.6580
       DOS:  cpu time    0.3965: real time    0.1075
    CHARGE:  cpu time    1.5394: real time    0.3901
    MIXING:  cpu time    0.0472: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  133.2367: real time   33.6727

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2572803E+00  (-0.2115839E-01)
 number of electron    3072.0000532 magnetization 
 augmentation part      927.7428309 magnetization 

  free energy =  -0.197066680785E+04  energy without entropy=  -0.197093498232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4466: real time    0.1232
    SETDIJ:  cpu time    0.3471: real time    0.0855
     EDDAV:  cpu time  125.5061: real time   31.7184
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6297: real time    0.4075
    MIXING:  cpu time    0.1260: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time  128.0641: real time   32.3696

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2244140E-01  (-0.2177424E-01)
 number of electron    3072.0000532 magnetization 
 augmentation part      927.7466449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4064
  1.3989  1.2301  0.8789  0.8789  0.8842  0.7912  0.7912  0.6347  0.5493  0.5493
  0.4524  0.4524  0.4457  0.3427  0.3427  0.0820  0.0944  0.1018  0.1322  0.1322
  0.1584  0.1629  0.2661  0.2661  0.1816  0.1827  0.2455  0.2455  0.2506  0.2331
  0.2331  0.2124  0.2124  0.2204  0.1928  0.2029

  free energy =  -0.197068924924E+04  energy without entropy=  -0.197095678113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4381: real time    0.1144
    SETDIJ:  cpu time    0.3308: real time    0.0832
     EDDAV:  cpu time  123.6659: real time   31.2494
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6166: real time    0.4045
    MIXING:  cpu time    0.1284: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  126.1970: real time   31.8881

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1453958E-02  (-0.1614924E-02)
 number of electron    3072.0000532 magnetization 
 augmentation part      927.7465985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4098
  1.4059  1.2180  0.8986  0.8986  0.8870  0.7772  0.7772  0.6750  0.5713  0.5713
  0.4649  0.4649  0.4453  0.4453  0.3434  0.3434  0.0820  0.0942  0.1020  0.1310
  0.1310  0.1464  0.2674  0.2674  0.1642  0.2516  0.2406  0.2406  0.2391  0.1793
  0.1842  0.1889  0.1973  0.2120  0.2120  0.2201  0.2244

  free energy =  -0.197068779529E+04  energy without entropy=  -0.197095612332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4795: real time    0.1281
    SETDIJ:  cpu time    0.3371: real time    0.0854
     EDDAV:  cpu time  134.2268: real time   33.8993
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6283: real time    0.4072
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  136.8217: real time   34.5574

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.8713780E-04  (-0.1923069E-03)
 number of electron    3072.0000532 magnetization 
 augmentation part      927.7456303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  1.4139  1.2119  0.8939  0.8939  0.8914  0.7995  0.7995  0.6862  0.5825  0.5825
  0.4686  0.4686  0.4761  0.4301  0.3381  0.3381  0.0820  0.0944  0.1020  0.1290
  0.1290  0.2711  0.2711  0.1492  0.1630  0.1793  0.1855  0.1855  0.2513  0.2304
  0.2304  0.2388  0.2388  0.1959  0.2336  0.2115  0.2115  0.2196

  free energy =  -0.197068788242E+04  energy without entropy=  -0.197095592960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4151: real time    0.1079
    SETDIJ:  cpu time    0.3331: real time    0.0840
     EDDAV:  cpu time   77.9957: real time   19.8168
       DOS:  cpu time    0.0184: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   78.7623: real time   20.0135

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4644069E-04  (-0.2052103E-04)
 number of electron    3072.0000532 magnetization 
 augmentation part      927.7456303 magnetization 

  free energy =  -0.197068783598E+04  energy without entropy=  -0.197095591817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6060: real time    0.4017
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6662: real time    2.1674
    FORCOR:  cpu time    1.0459: real time    0.2613
    FORHAR:  cpu time    0.6075: real time    0.1518
    MIXING:  cpu time    0.1341: real time    0.0335
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.68783598 eV

  energy  without entropy=    -1970.95591817  energy(sigma->0) =    -1970.77719671
 
 d Force =-0.2366869E+00[-0.359E+00,-0.115E+00]  d Energy =-0.2362358E+00-0.451E-03
 d Force =-0.3869357E+02[-0.495E+02,-0.279E+02]  d Ewald  =-0.3869264E+02-0.930E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1094: real time    0.2900


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0171: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.687836  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.318636 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2922: real time   10.8870
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.0059: real time    3.5023
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  670.0815: real time  170.5938


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8349: real time    0.2109
    SETDIJ:  cpu time    1.3086: real time    0.3273
     EDDAV:  cpu time  129.7018: real time   32.7902
       DOS:  cpu time    0.7530: real time    0.2182
    CHARGE:  cpu time    1.5557: real time    0.3926
    MIXING:  cpu time    0.0476: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  134.2020: real time   33.9517

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2568306E+00  (-0.2170607E-01)
 number of electron    3072.0000302 magnetization 
 augmentation part      927.7314374 magnetization 

  free energy =  -0.197043105181E+04  energy without entropy=  -0.197068563610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4117: real time    0.1093
    SETDIJ:  cpu time    0.3334: real time    0.0812
     EDDAV:  cpu time  125.5969: real time   31.7378
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6249: real time    0.4066
    MIXING:  cpu time    0.1504: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  128.1363: real time   32.3768

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2072195E-01  (-0.2098905E-01)
 number of electron    3072.0000304 magnetization 
 augmentation part      927.7283579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4092
  1.4507  1.1110  0.9571  0.8999  0.8999  0.6831  0.6831  0.6034  0.6034  0.4889
  0.4889  0.4320  0.4320  0.3980  0.0889  0.0999  0.1035  0.3031  0.3031  0.1377
  0.1377  0.1614  0.1614  0.2685  0.2496  0.2496  0.2460  0.2291  0.2291  0.1895
  0.1895  0.2210  0.2024  0.2103  0.2103

  free energy =  -0.197045177377E+04  energy without entropy=  -0.197070580146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4240: real time    0.1107
    SETDIJ:  cpu time    0.3304: real time    0.0831
     EDDAV:  cpu time  120.3393: real time   30.4185
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6502: real time    0.4104
    MIXING:  cpu time    0.1263: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  122.8860: real time   31.0587

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2251902E-03  (-0.8519424E-03)
 number of electron    3072.0000303 magnetization 
 augmentation part      927.7264457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4127
  1.4481  1.1109  0.9194  0.9194  0.9472  0.6938  0.6938  0.6428  0.6428  0.5566
  0.4698  0.4698  0.4014  0.4014  0.4010  0.0878  0.1006  0.1035  0.2975  0.2975
  0.1313  0.1398  0.1596  0.1596  0.2432  0.2432  0.2486  0.2486  0.2447  0.1897
  0.1897  0.2210  0.2161  0.2018  0.2075  0.2075

  free energy =  -0.197045154858E+04  energy without entropy=  -0.197070576590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4875: real time    0.1373
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  123.1715: real time   31.1293
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6218: real time    0.4055
    MIXING:  cpu time    0.1281: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  125.7525: real time   31.7902

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.8098024E-05  (-0.1137971E-03)
 number of electron    3072.0000303 magnetization 
 augmentation part      927.7258567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4113
  1.4526  1.1122  0.9724  0.9724  0.9408  0.7077  0.7077  0.6514  0.6514  0.5210
  0.4666  0.4666  0.4070  0.4070  0.4005  0.2753  0.2753  0.3001  0.0885  0.1008
  0.1030  0.1280  0.1280  0.2765  0.1588  0.1588  0.2510  0.2510  0.2364  0.1903
  0.1903  0.2243  0.2138  0.2138  0.2092  0.2092  0.1996

  free energy =  -0.197045155667E+04  energy without entropy=  -0.197070627580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4723: real time    0.1220
    SETDIJ:  cpu time    0.3294: real time    0.0828
     EDDAV:  cpu time   79.1902: real time   20.1254
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   80.0087: real time   20.3344

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.4023669E-04  (-0.2001467E-04)
 number of electron    3072.0000303 magnetization 
 augmentation part      927.7258567 magnetization 

  free energy =  -0.197045151644E+04  energy without entropy=  -0.197070589681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6219: real time    0.4059
    FORLOC:  cpu time    0.5505: real time    0.1372
    FORNL :  cpu time    8.6575: real time    2.1652
    FORCOR:  cpu time    1.0440: real time    0.2607
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1297: real time    0.0324
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.45151644 eV

  energy  without entropy=    -1970.70589681  energy(sigma->0) =    -1970.53630990
 
 d Force =-0.2368564E+00[-0.359E+00,-0.115E+00]  d Energy =-0.2363195E+00-0.537E-03
 d Force =-0.3810191E+02[-0.488E+02,-0.274E+02]  d Ewald  =-0.3810124E+02-0.675E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0907: real time    0.2838


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0171: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.451516  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.082316 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3325: real time   10.9118
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0496: real time    3.5147
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  658.3635: real time  167.7100


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3905: real time    0.0974
    SETDIJ:  cpu time    1.0551: real time    0.2798
     EDDAV:  cpu time  129.5687: real time   32.8782
       DOS:  cpu time    0.4562: real time    0.1163
    CHARGE:  cpu time    1.5942: real time    0.3964
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  133.1137: real time   33.7805

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2543823E+00  (-0.2288641E-01)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.7111965 magnetization 

  free energy =  -0.197019717436E+04  energy without entropy=  -0.197043760543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4208: real time    0.1104
    SETDIJ:  cpu time    0.3298: real time    0.0829
     EDDAV:  cpu time  127.4123: real time   32.1870
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6306: real time    0.4078
    MIXING:  cpu time    0.1381: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  129.9498: real time   32.8273

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2141739E-01  (-0.2191582E-01)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.7071178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4180
  1.4495  1.1388  1.0479  1.0479  0.8388  0.7754  0.7754  0.7004  0.7004  0.4752
  0.4752  0.5003  0.5003  0.4072  0.4072  0.4030  0.3341  0.0914  0.0957  0.1040
  0.1307  0.1307  0.2881  0.2881  0.1591  0.1591  0.2589  0.2496  0.2496  0.2323
  0.2323  0.2353  0.1865  0.1901  0.2165  0.2091  0.2091  0.2107  0.1980

  free energy =  -0.197021859176E+04  energy without entropy=  -0.197045922738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3949: real time    0.1065
    SETDIJ:  cpu time    0.3328: real time    0.0835
     EDDAV:  cpu time  130.2021: real time   32.8806
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6269: real time    0.4069
    MIXING:  cpu time    0.1448: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  132.7169: real time   33.5188

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.4735944E-04  (-0.6470126E-03)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.7055858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4123
  1.3422  0.9715  0.8765  0.8765  0.7721  0.7721  0.7249  0.7249  0.5285  0.5285
  0.4367  0.4367  0.4473  0.4473  0.3501  0.3501  0.3600  0.0923  0.1104  0.1347
  0.1413  0.1608  0.1620  0.2608  0.2608  0.1876  0.2417  0.1968  0.2342  0.2271
  0.2271  0.2059  0.2059  0.2167  0.2167

  free energy =  -0.197021863912E+04  energy without entropy=  -0.197045920786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4833: real time    0.1249
    SETDIJ:  cpu time    0.3275: real time    0.0821
     EDDAV:  cpu time  121.5239: real time   30.7193
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6475: real time    0.4120
    MIXING:  cpu time    0.1147: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time  124.1142: real time   31.3733

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.7060351E-04  (-0.1182690E-03)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.7066624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4095
  1.3403  0.9794  0.8984  0.8984  0.8132  0.8132  0.7210  0.7210  0.5433  0.5433
  0.4375  0.4375  0.4050  0.4050  0.3768  0.3768  0.3549  0.0910  0.1102  0.1356
  0.1356  0.1536  0.1536  0.2630  0.2630  0.2431  0.1855  0.2331  0.2243  0.2243
  0.2195  0.2195  0.2175  0.1991  0.1991  0.2084

  free energy =  -0.197021870972E+04  energy without entropy=  -0.197045966184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3995: real time    0.1054
    SETDIJ:  cpu time    0.3815: real time    0.0964
     EDDAV:  cpu time   82.9698: real time   21.0614
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   83.7702: real time   21.2677

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.8734927E-04  (-0.5197818E-04)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.7066624 magnetization 

  free energy =  -0.197021862237E+04  energy without entropy=  -0.197045936661E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5944: real time    0.4007
    FORLOC:  cpu time    0.5594: real time    0.1375
    FORNL :  cpu time    8.6482: real time    2.1631
    FORCOR:  cpu time    1.0482: real time    0.2617
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1368: real time    0.0347
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.21862237 eV

  energy  without entropy=    -1970.45936661  energy(sigma->0) =    -1970.29887045
 
 d Force =-0.2335251E+00[-0.355E+00,-0.112E+00]  d Energy =-0.2328941E+00-0.631E-03
 d Force =-0.3685507E+02[-0.474E+02,-0.263E+02]  d Ewald  =-0.3685481E+02-0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0659: real time    0.2758


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.218622  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.849422 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.5390: real time   10.9032
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   14.1328: real time    3.5355
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  670.6533: real time  170.8113


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0190: real time    0.2546
    SETDIJ:  cpu time    0.8111: real time    0.2030
     EDDAV:  cpu time  134.2582: real time   33.8984
       DOS:  cpu time    0.5144: real time    0.1287
    CHARGE:  cpu time    1.5786: real time    0.3947
    MIXING:  cpu time    0.0469: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  138.2307: real time   34.8918

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2478911E+00  (-0.2163766E-01)
 number of electron    3072.0000191 magnetization 
 augmentation part      927.6896583 magnetization 

  free energy =  -0.196997081866E+04  energy without entropy=  -0.197019793736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3891: real time    0.1033
    SETDIJ:  cpu time    0.3308: real time    0.0832
     EDDAV:  cpu time  127.3489: real time   32.1736
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6206: real time    0.4052
    MIXING:  cpu time    0.1340: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.8402: real time   32.8030

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2076207E-01  (-0.2085884E-01)
 number of electron    3072.0000191 magnetization 
 augmentation part      927.6929885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4108
  1.3492  1.0418  0.9551  0.9551  0.8733  0.8733  0.7059  0.7059  0.5519  0.5519
  0.4423  0.4423  0.4451  0.4038  0.4038  0.3736  0.0858  0.3270  0.3270  0.1101
  0.1205  0.1379  0.1520  0.1520  0.2675  0.2675  0.2288  0.2288  0.2396  0.2396
  0.1836  0.1879  0.2275  0.2189  0.2189  0.2130  0.1991  0.2031

  free energy =  -0.196999158072E+04  energy without entropy=  -0.197021905462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4141: real time    0.1095
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  127.1661: real time   32.1245
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6292: real time    0.4075
    MIXING:  cpu time    0.1369: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  129.6912: real time   32.7621

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2214350E-03  (-0.6687598E-03)
 number of electron    3072.0000191 magnetization 
 augmentation part      927.6887940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4160
  1.3441  1.0352  0.8904  0.8904  0.9301  0.9301  0.7202  0.7202  0.6190  0.6190
  0.4792  0.4792  0.4792  0.4792  0.4455  0.4042  0.0891  0.3243  0.1095  0.1168
  0.2950  0.2950  0.1379  0.1519  0.1519  0.2419  0.2419  0.2626  0.2411  0.2411
  0.2275  0.2192  0.2192  0.1848  0.1886  0.2160  0.1979  0.2021  0.2021

  free energy =  -0.196999135929E+04  energy without entropy=  -0.197021868194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4092: real time    0.1065
    SETDIJ:  cpu time    0.3292: real time    0.0827
     EDDAV:  cpu time  117.9484: real time   29.8203
       DOS:  cpu time    0.0178: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time  118.7047: real time   30.0142

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.2594746E-04  (-0.9635470E-04)
 number of electron    3072.0000191 magnetization 
 augmentation part      927.6887940 magnetization 

  free energy =  -0.196999138523E+04  energy without entropy=  -0.197021862188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6022: real time    0.4006
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6535: real time    2.1642
    FORCOR:  cpu time    1.0482: real time    0.2617
    FORHAR:  cpu time    0.5948: real time    0.1517
    MIXING:  cpu time    0.1442: real time    0.0361
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.99138523 eV

  energy  without entropy=    -1970.21862188  energy(sigma->0) =    -1970.06713078
 
 d Force =-0.2277112E+00[-0.350E+00,-0.105E+00]  d Energy =-0.2272371E+00-0.474E-03
 d Force =-0.3493398E+02[-0.454E+02,-0.245E+02]  d Ewald  =-0.3493412E+02 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0513: real time    0.2704


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.991385  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.622185 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.7541: real time   10.9926
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.6768: real time    3.4209
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  583.5819: real time  148.5774


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7992: real time    0.2017
    SETDIJ:  cpu time    1.4774: real time    0.3705
     EDDAV:  cpu time  133.4000: real time   33.7029
       DOS:  cpu time    0.4272: real time    0.1458
    CHARGE:  cpu time    1.7828: real time    0.4480
    MIXING:  cpu time    0.0453: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  137.9345: real time   34.8810

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2371139E+00  (-0.2064097E-01)
 number of electron    3072.0000313 magnetization 
 augmentation part      927.6710500 magnetization 

  free energy =  -0.196975424539E+04  energy without entropy=  -0.196996798204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4136: real time    0.1081
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  126.9175: real time   32.0675
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6100: real time    0.4050
    MIXING:  cpu time    0.1260: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time  129.4095: real time   32.6969

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2166053E-01  (-0.2072901E-01)
 number of electron    3072.0000314 magnetization 
 augmentation part      927.6779894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4072
  1.1337  0.9679  0.9679  0.8637  0.8637  0.9350  0.6289  0.6289  0.6512  0.4918
  0.4918  0.5192  0.4891  0.4891  0.3183  0.3183  0.0853  0.2609  0.2609  0.1151
  0.1255  0.1389  0.2630  0.1590  0.1590  0.2349  0.2312  0.2312  0.2236  0.2236
  0.1857  0.1929  0.1993  0.1993  0.2063  0.2063

  free energy =  -0.196977590593E+04  energy without entropy=  -0.196998992446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4092: real time    0.1070
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time  128.0217: real time   32.3395
       DOS:  cpu time    0.0228: real time    0.0063
    CHARGE:  cpu time    1.6388: real time    0.4098
    MIXING:  cpu time    0.1289: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  130.5492: real time   32.9766

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2896562E-02  (-0.2167987E-02)
 number of electron    3072.0000313 magnetization 
 augmentation part      927.6671813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4120
  0.9240  0.9240  1.0423  1.0423  0.9323  0.9323  0.6667  0.6667  0.6068  0.6068
  0.4935  0.4935  0.5209  0.5209  0.4018  0.0835  0.3237  0.1124  0.2782  0.2664
  0.2664  0.1293  0.1293  0.2449  0.2449  0.1560  0.1560  0.1649  0.2326  0.2257
  0.2257  0.1911  0.2140  0.2140  0.2007  0.2007  0.2092

  free energy =  -0.196977300936E+04  energy without entropy=  -0.196998692856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4102: real time    0.1114
    SETDIJ:  cpu time    0.3289: real time    0.0825
     EDDAV:  cpu time  137.2047: real time   34.6346
       DOS:  cpu time    0.0232: real time    0.0063
    CHARGE:  cpu time    1.6167: real time    0.4045
    MIXING:  cpu time    0.1350: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  139.7423: real time   35.2812

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1215971E-03  (-0.2861272E-03)
 number of electron    3072.0000313 magnetization 
 augmentation part      927.6688671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4151
  1.0928  1.0928  1.0069  1.0069  0.8877  0.8877  0.7048  0.7048  0.6421  0.6421
  0.4913  0.4913  0.5081  0.5081  0.4150  0.0833  0.3283  0.1109  0.1302  0.1302
  0.2761  0.2642  0.2642  0.2501  0.2501  0.1585  0.1585  0.1614  0.2367  0.2301
  0.2301  0.2135  0.2135  0.1899  0.1984  0.1984  0.2073  0.2073

  free energy =  -0.196977313096E+04  energy without entropy=  -0.196998678209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4880: real time    0.1382
    SETDIJ:  cpu time    0.3302: real time    0.0829
     EDDAV:  cpu time  103.5655: real time   26.2223
       DOS:  cpu time    0.0204: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time  104.3840: real time   26.4423

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.6311439E-04  (-0.6382973E-04)
 number of electron    3072.0000313 magnetization 
 augmentation part      927.6688671 magnetization 

  free energy =  -0.196977306785E+04  energy without entropy=  -0.196998695410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6136: real time    0.4034
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6620: real time    2.1668
    FORCOR:  cpu time    1.0508: real time    0.2626
    FORHAR:  cpu time    0.6146: real time    0.1543
    MIXING:  cpu time    0.1361: real time    0.0341
    OFIELD:  cpu time    0.0039: real time    0.0012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.77306785 eV

  energy  without entropy=    -1969.98695410  energy(sigma->0) =    -1969.84436327
 
 d Force =-0.2190115E+00[-0.341E+00,-0.974E-01]  d Energy =-0.2183174E+00-0.694E-03
 d Force =-0.3233570E+02[-0.427E+02,-0.220E+02]  d Ewald  =-0.3233626E+02 0.555E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2523: real time    1.1155


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0365: real time    0.0173

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.773068  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.403868 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.6571: real time   11.0371
    FEWALD:  cpu time    0.1526: real time    0.0389
    ORTHCH:  cpu time   14.0974: real time    3.5259
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  709.3603: real time  181.3172


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2127: real time    0.3080
    SETDIJ:  cpu time    0.6643: real time    0.1666
     EDDAV:  cpu time  137.3381: real time   34.6716
       DOS:  cpu time    0.3807: real time    0.1192
    CHARGE:  cpu time    1.5450: real time    0.3911
    MIXING:  cpu time    0.0486: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time  141.1964: real time   35.6710

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2267813E+00  (-0.2208754E-01)
 number of electron    3072.0000397 magnetization 
 augmentation part      927.6563173 magnetization 

  free energy =  -0.196954634970E+04  energy without entropy=  -0.196974716317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4583: real time    0.1280
    SETDIJ:  cpu time    0.3439: real time    0.0875
     EDDAV:  cpu time  127.3207: real time   32.1618
       DOS:  cpu time    0.0231: real time    0.0064
    CHARGE:  cpu time    1.6342: real time    0.4090
    MIXING:  cpu time    0.1521: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time  129.9295: real time   32.8299

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2131579E-01  (-0.2230902E-01)
 number of electron    3072.0000398 magnetization 
 augmentation part      927.6505557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4061
  1.1503  1.1503  0.9495  0.9495  0.8645  0.8645  0.6464  0.6464  0.5779  0.5779
  0.4497  0.4109  0.4109  0.3504  0.0838  0.3016  0.1196  0.2532  0.2532  0.1360
  0.1443  0.1443  0.1578  0.2507  0.2507  0.1765  0.2322  0.2322  0.2329  0.1986
  0.2011  0.2011  0.2106  0.2106  0.2224

  free energy =  -0.196956766549E+04  energy without entropy=  -0.196976778914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4244: real time    0.1146
    SETDIJ:  cpu time    0.3392: real time    0.0861
     EDDAV:  cpu time  126.1202: real time   31.8624
       DOS:  cpu time    0.0231: real time    0.0063
    CHARGE:  cpu time    1.6209: real time    0.4054
    MIXING:  cpu time    0.1246: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  128.6625: real time   32.5096

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3357615E-03  (-0.1223838E-02)
 number of electron    3072.0000397 magnetization 
 augmentation part      927.6519528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4052
  1.1234  1.1234  0.9003  0.9003  0.9533  0.9533  0.6430  0.6430  0.6395  0.5419
  0.5419  0.4021  0.4021  0.3495  0.0835  0.3339  0.2966  0.1134  0.2524  0.2524
  0.1337  0.1438  0.1438  0.1569  0.2455  0.2455  0.1767  0.2262  0.2262  0.1936
  0.1936  0.2033  0.2033  0.2111  0.2111  0.2234

  free energy =  -0.196956732973E+04  energy without entropy=  -0.196976914685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4251: real time    0.1157
    SETDIJ:  cpu time    0.3291: real time    0.0827
     EDDAV:  cpu time  126.7272: real time   32.0196
       DOS:  cpu time    0.0237: real time    0.0065
    CHARGE:  cpu time    1.6254: real time    0.4090
    MIXING:  cpu time    0.1391: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  129.2797: real time   32.6711

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1463916E-03  (-0.3333175E-03)
 number of electron    3072.0000397 magnetization 
 augmentation part      927.6529682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4014
  1.0047  1.0047  0.9845  0.9845  0.9487  0.9487  0.6394  0.6394  0.6224  0.6224
  0.6054  0.4119  0.4119  0.3953  0.3466  0.0833  0.1018  0.2922  0.1302  0.1351
  0.1351  0.1465  0.2515  0.2515  0.1630  0.1761  0.2475  0.2475  0.2000  0.2000
  0.2219  0.2219  0.2174  0.2174  0.2111  0.2111  0.2181

  free energy =  -0.196956718334E+04  energy without entropy=  -0.196976774423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5217: real time    0.1465
    SETDIJ:  cpu time    0.3445: real time    0.0878
     EDDAV:  cpu time  104.4122: real time   26.4352
       DOS:  cpu time    0.0199: real time    0.0053
    CHARGE:  cpu time    1.6239: real time    0.4067
    MIXING:  cpu time    0.1439: real time    0.0369
    --------------------------------------------
      LOOP:  cpu time  107.0439: real time   27.1114

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.1270412E-03  (-0.9766069E-04)
 number of electron    3072.0000397 magnetization 
 augmentation part      927.6522842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4034
  1.0696  1.0696  1.1337  0.9895  0.7720  0.7720  0.7797  0.7797  0.6486  0.6486
  0.4258  0.4258  0.4684  0.4684  0.3562  0.0836  0.0889  0.2796  0.2796  0.1259
  0.1314  0.1357  0.1467  0.2482  0.2482  0.1626  0.1761  0.2461  0.2461  0.2255
  0.2255  0.2351  0.2000  0.2000  0.1987  0.2123  0.2123  0.2153

  free energy =  -0.196956705630E+04  energy without entropy=  -0.196976799205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4679: real time    0.1313
    SETDIJ:  cpu time    0.3269: real time    0.0820
     EDDAV:  cpu time   76.2620: real time   19.3893
       DOS:  cpu time    0.0238: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   77.0825: real time   19.6097

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3629236E-04  (-0.1920979E-04)
 number of electron    3072.0000397 magnetization 
 augmentation part      927.6522842 magnetization 

  free energy =  -0.196956702000E+04  energy without entropy=  -0.196976794250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6137: real time    0.4040
    FORLOC:  cpu time    0.5586: real time    0.1372
    FORNL :  cpu time    8.6544: real time    2.1638
    FORCOR:  cpu time    1.0457: real time    0.2617
    FORHAR:  cpu time    0.6093: real time    0.1527
    MIXING:  cpu time    0.1347: real time    0.0337
    OFIELD:  cpu time    0.0033: real time    0.0010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.56702000 eV

  energy  without entropy=    -1969.76794250  energy(sigma->0) =    -1969.63399417
 
 d Force =-0.2063385E+00[-0.328E+00,-0.845E-01]  d Energy =-0.2060478E+00-0.291E-03
 d Force =-0.2905896E+02[-0.393E+02,-0.189E+02]  d Ewald  =-0.2905997E+02 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2432: real time    0.6556


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0305: real time    0.0142

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.567020  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.197820 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.3257: real time   10.9150
    FEWALD:  cpu time    0.1510: real time    0.0384
    ORTHCH:  cpu time   14.1052: real time    3.5272
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time  780.4560: real time  198.9246


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4430: real time    0.1179
    SETDIJ:  cpu time    1.3022: real time    0.3259
     EDDAV:  cpu time  137.7417: real time   34.8304
       DOS:  cpu time    0.4712: real time    0.1181
    CHARGE:  cpu time    1.5812: real time    0.3955
    MIXING:  cpu time    0.0510: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time  141.5962: real time   35.8027

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.2131337E+00  (-0.2493031E-01)
 number of electron    3072.0000286 magnetization 
 augmentation part      927.6345233 magnetization 

  free energy =  -0.196935392264E+04  energy without entropy=  -0.196954330599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4533: real time    0.1262
    SETDIJ:  cpu time    0.3417: real time    0.0868
     EDDAV:  cpu time  127.4023: real time   32.1832
       DOS:  cpu time    0.0219: real time    0.0059
    CHARGE:  cpu time    1.6449: real time    0.4125
    MIXING:  cpu time    0.1571: real time    0.0399
    --------------------------------------------
      LOOP:  cpu time  130.0257: real time   32.8561

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2416563E-01  (-0.2461290E-01)
 number of electron    3072.0000285 magnetization 
 augmentation part      927.6379580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4068
  1.2680  1.0711  1.0711  0.8267  0.7527  0.7527  0.6528  0.6528  0.5517  0.5517
  0.6189  0.4448  0.4448  0.3655  0.0865  0.0873  0.3212  0.1263  0.1336  0.2651
  0.2651  0.2711  0.2711  0.1563  0.1621  0.2283  0.2283  0.1777  0.1777  0.2277
  0.2030  0.2030  0.1974  0.2105  0.2145

  free energy =  -0.196937808827E+04  energy without entropy=  -0.196956701324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.6583: real time    0.1948
    SETDIJ:  cpu time    0.3336: real time    0.0842
     EDDAV:  cpu time  137.3718: real time   34.6886
       DOS:  cpu time    0.0280: real time    0.0084
    CHARGE:  cpu time    1.6161: real time    0.4028
    MIXING:  cpu time    0.1302: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  140.1420: real time   35.4134

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.2187473E-04  (-0.8231824E-03)
 number of electron    3072.0000286 magnetization 
 augmentation part      927.6385870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4126
  1.3329  1.0664  1.0664  0.8602  0.8602  0.8268  0.6647  0.6647  0.6906  0.5208
  0.5208  0.4473  0.4473  0.3918  0.0869  0.0869  0.3222  0.3222  0.2905  0.2905
  0.1256  0.1290  0.1590  0.1590  0.2431  0.2431  0.1766  0.1766  0.2169  0.2169
  0.2158  0.2158  0.2167  0.2064  0.1986  0.1958

  free energy =  -0.196937811014E+04  energy without entropy=  -0.196956759608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4332: real time    0.1173
    SETDIJ:  cpu time    0.3281: real time    0.0822
     EDDAV:  cpu time  123.1211: real time   31.1165
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6365: real time    0.4094
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  125.6548: real time   31.7586

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4390598E-04  (-0.1193769E-03)
 number of electron    3072.0000286 magnetization 
 augmentation part      927.6401832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4162
  1.3719  1.0738  1.0738  0.9658  0.9658  0.7514  0.7514  0.6603  0.6603  0.5107
  0.5107  0.4525  0.4525  0.3894  0.3269  0.3269  0.3246  0.3246  0.0864  0.0864
  0.1253  0.1296  0.2535  0.2535  0.1604  0.1604  0.1723  0.1761  0.2361  0.2168
  0.2168  0.2207  0.2159  0.2017  0.2017  0.1994  0.1934

  free energy =  -0.196937806624E+04  energy without entropy=  -0.196956724113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4440: real time    0.1232
    SETDIJ:  cpu time    0.3369: real time    0.0853
     EDDAV:  cpu time   88.0423: real time   22.3370
       DOS:  cpu time    0.0179: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   88.8512: real time   22.5534

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.4573056E-04  (-0.3316044E-04)
 number of electron    3072.0000286 magnetization 
 augmentation part      927.6401832 magnetization 

  free energy =  -0.196937802050E+04  energy without entropy=  -0.196956726646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5993: real time    0.3999
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6614: real time    2.1664
    FORCOR:  cpu time    1.0560: real time    0.2645
    FORHAR:  cpu time    0.6076: real time    0.1520
    MIXING:  cpu time    0.1298: real time    0.0325
    OFIELD:  cpu time    0.0024: real time    0.0007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.37802050 eV

  energy  without entropy=    -1969.56726646  energy(sigma->0) =    -1969.44110249
 
 d Force =-0.1894342E+00[-0.310E+00,-0.685E-01]  d Energy =-0.1889995E+00-0.435E-03
 d Force =-0.2511903E+02[-0.352E+02,-0.150E+02]  d Ewald  =-0.2512038E+02 0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2535: real time    0.3948


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0171: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.378021  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.008820 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2043: real time   10.9243
    FEWALD:  cpu time    0.1515: real time    0.0385
    ORTHCH:  cpu time   14.0085: real time    3.5042
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time  693.3750: real time  176.6415


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0511: real time    0.2650
    SETDIJ:  cpu time    1.3427: real time    0.3363
     EDDAV:  cpu time  137.2259: real time   34.7368
       DOS:  cpu time    0.6248: real time    0.1563
    CHARGE:  cpu time    1.5849: real time    0.3963
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  141.8797: real time   35.9033

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1901668E+00  (-0.2450657E-01)
 number of electron    3072.0000039 magnetization 
 augmentation part      927.6377073 magnetization 

  free energy =  -0.196918789944E+04  energy without entropy=  -0.196936669987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1079
    SETDIJ:  cpu time    0.3359: real time    0.0850
     EDDAV:  cpu time  127.2061: real time   32.1377
       DOS:  cpu time    0.5377: real time    0.6670
    CHARGE:  cpu time    1.5499: real time    0.3896
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  130.1756: real time   33.4216

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2243466E-01  (-0.2280017E-01)
 number of electron    3072.0000039 magnetization 
 augmentation part      927.6393125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4272
  1.3684  1.3684  1.0693  1.0693  0.8557  0.8557  0.8064  0.6459  0.6459  0.6055
  0.6055  0.4639  0.4639  0.4286  0.4286  0.3373  0.3373  0.0858  0.0862  0.3234
  0.1221  0.1273  0.2653  0.1568  0.1622  0.1734  0.1734  0.2519  0.2519  0.2380
  0.2380  0.2155  0.2155  0.2131  0.2131  0.1914  0.1999  0.1999  0.1993

  free energy =  -0.196921033409E+04  energy without entropy=  -0.196938951397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4344: real time    0.1139
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  131.9633: real time   33.3270
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6304: real time    0.4077
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  134.5199: real time   33.9717

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.1486019E-03  (-0.8826039E-03)
 number of electron    3072.0000039 magnetization 
 augmentation part      927.6401534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4315
  1.4296  1.3364  1.0841  1.0841  0.7442  0.7442  0.5886  0.5886  0.6477  0.6477
  0.4162  0.4162  0.4882  0.4434  0.4434  0.0947  0.0947  0.2893  0.2893  0.1265
  0.2603  0.2603  0.1631  0.1669  0.1669  0.2375  0.2375  0.1751  0.1934  0.1934
  0.1938  0.2232  0.2133  0.2133  0.2061

  free energy =  -0.196921018549E+04  energy without entropy=  -0.196938929217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4743: real time    0.1246
    SETDIJ:  cpu time    0.3293: real time    0.0828
     EDDAV:  cpu time  124.1408: real time   31.3693
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6092: real time    0.4041
    MIXING:  cpu time    0.1261: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time  126.6956: real time   32.0154

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.4518556E-04  (-0.1070575E-03)
 number of electron    3072.0000039 magnetization 
 augmentation part      927.6383825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4281
  1.4265  1.3556  1.0723  1.0723  0.7698  0.7698  0.5788  0.5788  0.7062  0.6424
  0.4190  0.4190  0.4908  0.4379  0.4379  0.0947  0.0947  0.3083  0.1241  0.2771
  0.2608  0.2608  0.1660  0.1660  0.1641  0.2359  0.2359  0.2265  0.2265  0.1756
  0.2242  0.1945  0.1945  0.1924  0.2081  0.2053

  free energy =  -0.196921023068E+04  energy without entropy=  -0.196938915245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1062
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time   77.8754: real time   19.7905
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   78.6269: real time   19.9827

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3319158E-04  (-0.1731191E-04)
 number of electron    3072.0000039 magnetization 
 augmentation part      927.6383825 magnetization 

  free energy =  -0.196921019749E+04  energy without entropy=  -0.196938927314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6262: real time    0.4066
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.6512: real time    2.1635
    FORCOR:  cpu time    1.0773: real time    0.2700
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1264: real time    0.0316
    OFIELD:  cpu time    0.0019: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.21019749 eV

  energy  without entropy=    -1969.38927314  energy(sigma->0) =    -1969.26988937
 
 d Force =-0.1681050E+00[-0.289E+00,-0.471E-01]  d Energy =-0.1678230E+00-0.282E-03
 d Force =-0.2056156E+02[-0.306E+02,-0.106E+02]  d Ewald  =-0.2056320E+02 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0757: real time    0.2784


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0243: real time    0.0084

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.210197  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.840997 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6245: real time   10.8999
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.6918: real time    3.4243
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time  678.6140: real time  173.2394


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4614: real time    0.3670
    SETDIJ:  cpu time    1.3118: real time    0.3284
     EDDAV:  cpu time  134.0341: real time   33.8435
       DOS:  cpu time    0.7237: real time    0.1888
    CHARGE:  cpu time    1.5581: real time    0.3921
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  139.1379: real time   35.1321

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1623894E+00  (-0.2259682E-01)
 number of electron    3071.9999813 magnetization 
 augmentation part      927.6477923 magnetization 

  free energy =  -0.196904784129E+04  energy without entropy=  -0.196921845404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1061
    SETDIJ:  cpu time    0.3252: real time    0.0815
     EDDAV:  cpu time  127.5973: real time   32.2355
       DOS:  cpu time    0.5378: real time   48.9683
    CHARGE:  cpu time    1.5551: real time    0.3919
    MIXING:  cpu time    0.1339: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  130.5556: real time   81.8168

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2177712E-01  (-0.2203388E-01)
 number of electron    3071.9999813 magnetization 
 augmentation part      927.6401070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4304
  1.3824  1.4257  1.0590  1.0590  0.7908  0.7908  0.6496  0.6496  0.7133  0.5868
  0.5868  0.4159  0.4159  0.4502  0.4502  0.4654  0.0960  0.0960  0.1076  0.3127
  0.2590  0.2590  0.2615  0.2615  0.1616  0.1616  0.1675  0.2391  0.2391  0.1772
  0.2242  0.2242  0.1983  0.1983  0.1940  0.2071  0.2071  0.2109

  free energy =  -0.196906961841E+04  energy without entropy=  -0.196924025009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4672: real time    0.1260
    SETDIJ:  cpu time    0.3366: real time    0.0853
     EDDAV:  cpu time  132.0095: real time   33.3355
       DOS:  cpu time    0.0182: real time    0.0046
    CHARGE:  cpu time    1.6220: real time    0.4056
    MIXING:  cpu time    0.1357: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  134.5892: real time   33.9910

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.3205141E-03  (-0.8718647E-03)
 number of electron    3071.9999813 magnetization 
 augmentation part      927.6333507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4319
  1.4246  1.3736  1.0752  1.0752  0.8022  0.8022  0.7030  0.6515  0.6515  0.6497
  0.6497  0.4971  0.4159  0.4159  0.4388  0.4388  0.3310  0.3310  0.0930  0.0959
  0.1082  0.2760  0.2760  0.2659  0.1611  0.1611  0.2468  0.2359  0.2359  0.1664
  0.1747  0.1771  0.2181  0.2181  0.1981  0.1981  0.1955  0.2084  0.2054

  free energy =  -0.196906929789E+04  energy without entropy=  -0.196924033599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3943: real time    0.1030
    SETDIJ:  cpu time    0.3369: real time    0.0852
     EDDAV:  cpu time  123.2651: real time   31.1562
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6367: real time    0.4092
    MIXING:  cpu time    0.1483: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  125.7971: real time   31.7947

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2137263E-04  (-0.1302505E-03)
 number of electron    3071.9999813 magnetization 
 augmentation part      927.6337336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4281
  1.2996  1.2034  0.9796  0.9796  0.7852  0.7852  0.7966  0.7966  0.6167  0.6167
  0.3931  0.3931  0.4472  0.3935  0.3935  0.0923  0.3273  0.1134  0.2705  0.2705
  0.1445  0.1632  0.1731  0.1731  0.2332  0.2332  0.2463  0.2330  0.2330  0.1794
  0.2117  0.2071  0.2071  0.1963  0.1942

  free energy =  -0.196906931927E+04  energy without entropy=  -0.196923997913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3881: real time    0.1031
    SETDIJ:  cpu time    0.3276: real time    0.0822
     EDDAV:  cpu time   86.9836: real time   22.0684
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.7198: real time   22.2591

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1863035E-04  (-0.4551927E-04)
 number of electron    3071.9999813 magnetization 
 augmentation part      927.6337336 magnetization 

  free energy =  -0.196906930064E+04  energy without entropy=  -0.196924014524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6048: real time    0.4012
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6728: real time    2.1690
    FORCOR:  cpu time    1.0530: real time    0.2634
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1222: real time    0.0306
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.06930064 eV

  energy  without entropy=    -1969.24014524  energy(sigma->0) =    -1969.12624884
 
 d Force =-0.1408734E+00[-0.260E+00,-0.222E-01]  d Energy =-0.1408969E+00 0.235E-04
 d Force =-0.1544699E+02[-0.254E+02,-0.553E+01]  d Ewald  =-0.1544887E+02 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0532: real time    0.2710


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0350: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.069301  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.700100 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4383: real time   10.9127
    FEWALD:  cpu time    0.1568: real time    0.0385
    ORTHCH:  cpu time   13.7304: real time    3.4332
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  684.6194: real time  223.0215


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7141: real time    0.1804
    SETDIJ:  cpu time    1.6051: real time    0.4261
     EDDAV:  cpu time  127.3057: real time   32.1823
       DOS:  cpu time    0.7291: real time    0.1944
    CHARGE:  cpu time    1.5658: real time    0.3937
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  131.9679: real time   33.3890

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1287852E+00  (-0.1999984E-01)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.6276770 magnetization 

  free energy =  -0.196894053409E+04  energy without entropy=  -0.196910539202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4284: real time    0.1127
    SETDIJ:  cpu time    0.3736: real time    0.0974
     EDDAV:  cpu time  125.6612: real time   31.7503
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6186: real time    0.4047
    MIXING:  cpu time    0.1304: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time  128.2302: real time   32.4024

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2041039E-01  (-0.2050975E-01)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.6320391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4218
  1.3181  1.2088  1.0084  1.0084  0.8075  0.8075  0.7931  0.7931  0.6133  0.6133
  0.4345  0.4345  0.3719  0.3719  0.4260  0.4260  0.0907  0.3132  0.1173  0.1293
  0.1559  0.1559  0.2366  0.2366  0.2540  0.2540  0.1777  0.1777  0.2369  0.1815
  0.2257  0.1957  0.2031  0.2031  0.2012  0.2080  0.2152

  free energy =  -0.196896094449E+04  energy without entropy=  -0.196912622249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1065
    SETDIJ:  cpu time    0.3371: real time    0.0854
     EDDAV:  cpu time  128.1282: real time   32.3630
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6308: real time    0.4077
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  130.6548: real time   33.0003

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.4947549E-03  (-0.9384943E-03)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.6361700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4212
  1.3265  1.2099  1.0120  1.0120  0.8133  0.8133  0.7909  0.7909  0.6092  0.6092
  0.4961  0.4961  0.3754  0.3754  0.4319  0.4319  0.3190  0.3190  0.0894  0.1134
  0.1221  0.1302  0.2645  0.1620  0.1620  0.2317  0.2317  0.2386  0.2386  0.1789
  0.1789  0.1814  0.1962  0.2013  0.2013  0.2201  0.2160  0.2143

  free energy =  -0.196896044973E+04  energy without entropy=  -0.196912471100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4463: real time    0.1191
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  125.2180: real time   31.6440
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6235: real time    0.4060
    MIXING:  cpu time    0.1362: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  127.7683: real time   32.2893

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3044389E-04  (-0.1666359E-03)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.6352186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4232
  1.3322  1.2074  1.0119  1.0119  0.8467  0.8467  0.7651  0.7651  0.6440  0.6440
  0.5861  0.5861  0.3825  0.3825  0.4401  0.4401  0.3244  0.3244  0.0842  0.0976
  0.1217  0.1302  0.2642  0.1675  0.1675  0.2253  0.2253  0.1681  0.2414  0.2414
  0.1805  0.1835  0.2217  0.2217  0.2120  0.2120  0.1982  0.1982  0.2023

  free energy =  -0.196896041929E+04  energy without entropy=  -0.196912517535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4153: real time    0.1084
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   84.4280: real time   21.4290
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   85.1853: real time   21.6232

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4229753E-04  (-0.3299024E-04)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.6352186 magnetization 

  free energy =  -0.196896037699E+04  energy without entropy=  -0.196912491788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6245: real time    0.4062
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6437: real time    2.1614
    FORCOR:  cpu time    1.0515: real time    0.2636
    FORHAR:  cpu time    0.6063: real time    0.1517
    MIXING:  cpu time    0.1474: real time    0.0369
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.96037699 eV

  energy  without entropy=    -1969.12491788  energy(sigma->0) =    -1969.01522395
 
 d Force =-0.1093065E+00[-0.229E+00, 0.105E-01]  d Energy =-0.1089236E+00-0.383E-03
 d Force =-0.9867094E+01[-0.197E+02,-0.109E-01]  d Ewald  =-0.9869118E+01 0.202E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1138: real time    0.2912


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.960377  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.591177 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2930: real time   10.9045
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9576: real time    3.4876
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  670.4728: real time  170.7275


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7474: real time    0.1887
    SETDIJ:  cpu time    1.2991: real time    0.3249
     EDDAV:  cpu time  118.9857: real time   30.1431
       DOS:  cpu time    0.0107: real time    0.0109
    CHARGE:  cpu time    1.7255: real time    0.4338
    MIXING:  cpu time    0.0449: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  122.8154: real time   31.1132

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.9171914E-01  (-0.1884045E-01)
 number of electron    3071.9999803 magnetization 
 augmentation part      927.6424104 magnetization 

  free energy =  -0.196886870014E+04  energy without entropy=  -0.196902948749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4212: real time    0.1105
    SETDIJ:  cpu time    0.3288: real time    0.0824
     EDDAV:  cpu time  120.9020: real time   30.5579
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6363: real time    0.4092
    MIXING:  cpu time    0.1254: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  123.4319: real time   31.1962

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1900676E-01  (-0.1876495E-01)
 number of electron    3071.9999804 magnetization 
 augmentation part      927.6372651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3969
  1.1705  1.1177  0.9510  0.9510  0.7781  0.7781  0.7911  0.6501  0.6501  0.4324
  0.4324  0.4757  0.3641  0.3641  0.3619  0.0865  0.0915  0.3073  0.1151  0.1341
  0.2589  0.1689  0.1689  0.2380  0.2380  0.2193  0.2193  0.1737  0.1737  0.1799
  0.2118  0.2118  0.1974  0.2142  0.2060  0.2060

  free energy =  -0.196888770691E+04  energy without entropy=  -0.196904832580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4171: real time    0.1094
    SETDIJ:  cpu time    0.3444: real time    0.0878
     EDDAV:  cpu time  125.3371: real time   31.6661
       DOS:  cpu time    0.0170: real time    0.0044
    CHARGE:  cpu time    1.6267: real time    0.4067
    MIXING:  cpu time    0.1233: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  127.8624: real time   32.3058

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6701084E-03  (-0.9127361E-03)
 number of electron    3071.9999804 magnetization 
 augmentation part      927.6375098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3990
  1.1680  1.1176  0.9741  0.9741  0.7989  0.7989  0.7832  0.6408  0.6408  0.5384
  0.4299  0.4299  0.4748  0.3603  0.3603  0.3221  0.0865  0.0922  0.1153  0.1322
  0.2638  0.2638  0.1584  0.1584  0.1718  0.1746  0.1746  0.2444  0.2365  0.2128
  0.2128  0.2165  0.2165  0.1988  0.2047  0.2081  0.2081

  free energy =  -0.196888703680E+04  energy without entropy=  -0.196904775644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4045: real time    0.1069
    SETDIJ:  cpu time    0.3262: real time    0.0816
     EDDAV:  cpu time  124.5301: real time   31.4653
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6397: real time    0.4100
    MIXING:  cpu time    0.1329: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.0529: real time   32.1015

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1776259E-04  (-0.1280063E-03)
 number of electron    3071.9999804 magnetization 
 augmentation part      927.6363759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4003
  1.1675  1.1233  1.0261  1.0261  0.7919  0.7919  0.7171  0.7171  0.6440  0.6440
  0.4763  0.4297  0.4297  0.3623  0.3623  0.3225  0.0862  0.0922  0.1151  0.2608
  0.2608  0.1303  0.2592  0.1607  0.1607  0.1672  0.1672  0.1711  0.2386  0.2386
  0.2132  0.2132  0.1965  0.2122  0.2122  0.2062  0.2062  0.2116

  free energy =  -0.196888705456E+04  energy without entropy=  -0.196904788227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4114: real time    0.1097
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time   77.8233: real time   19.7756
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   78.5777: real time   19.9712

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3018876E-04  (-0.2007039E-04)
 number of electron    3071.9999804 magnetization 
 augmentation part      927.6363759 magnetization 

  free energy =  -0.196888702437E+04  energy without entropy=  -0.196904780580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6088: real time    0.4023
    FORLOC:  cpu time    0.5507: real time    0.1377
    FORNL :  cpu time    8.6377: real time    2.1604
    FORCOR:  cpu time    1.0431: real time    0.2614
    FORHAR:  cpu time    0.6093: real time    0.1514
    MIXING:  cpu time    0.1353: real time    0.0337
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.88702437 eV

  energy  without entropy=    -1969.04780580  energy(sigma->0) =    -1968.94061818
 
 d Force =-0.7424653E-01[-0.193E+00, 0.441E-01]  d Energy =-0.7335262E-01-0.894E-03
 d Force =-0.3932499E+01[-0.138E+02, 0.589E+01]  d Ewald  =-0.3934474E+01 0.197E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0599: real time    0.2730


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0318: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.887024  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.517824 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6649: real time   10.9498
    FEWALD:  cpu time    0.1484: real time    0.0375
    ORTHCH:  cpu time   14.0141: real time    3.5045
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  647.0921: real time  164.8315


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7354: real time    0.1861
    SETDIJ:  cpu time    0.7329: real time    0.1835
     EDDAV:  cpu time  122.8671: real time   31.0878
       DOS:  cpu time    0.6272: real time    0.1568
    CHARGE:  cpu time    1.6157: real time    0.4067
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  126.6387: real time   32.0338

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.5507137E-01  (-0.1999481E-01)
 number of electron    3071.9999985 magnetization 
 augmentation part      927.6385396 magnetization 

  free energy =  -0.196883198319E+04  energy without entropy=  -0.196899133648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4375: real time    0.1119
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  125.5218: real time   31.7134
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6170: real time    0.4043
    MIXING:  cpu time    0.1510: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  128.0611: real time   32.3535

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2039690E-01  (-0.2077766E-01)
 number of electron    3071.9999985 magnetization 
 augmentation part      927.6342891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4032
  1.1331  1.1044  1.0110  1.0110  0.8501  0.8501  0.6276  0.6276  0.6332  0.6332
  0.4381  0.4381  0.3411  0.3411  0.0883  0.0933  0.1285  0.1285  0.1617  0.1617
  0.2869  0.2869  0.1607  0.2616  0.1729  0.1805  0.2028  0.2028  0.2468  0.2324
  0.2196  0.2196  0.2222  0.2053  0.2110

  free energy =  -0.196885238008E+04  energy without entropy=  -0.196901170543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4069: real time    0.1081
    SETDIJ:  cpu time    0.3299: real time    0.0829
     EDDAV:  cpu time  121.5602: real time   30.7238
       DOS:  cpu time    0.0153: real time    0.0040
    CHARGE:  cpu time    1.6338: real time    0.4084
    MIXING:  cpu time    0.1224: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  124.0685: real time   31.3577

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5993585E-04  (-0.6197592E-03)
 number of electron    3071.9999986 magnetization 
 augmentation part      927.6355632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4038
  1.1399  1.1096  1.0392  1.0392  0.8468  0.8468  0.6349  0.6349  0.6465  0.6465
  0.4609  0.4609  0.3686  0.3179  0.3179  0.0893  0.0929  0.1630  0.1630  0.1310
  0.1293  0.2846  0.2761  0.1571  0.2490  0.1730  0.1758  0.2044  0.2044  0.2317
  0.2317  0.2151  0.2151  0.2251  0.2076  0.2076

  free energy =  -0.196885244002E+04  energy without entropy=  -0.196901161608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4055: real time    0.1056
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  119.2732: real time   30.1580
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6254: real time    0.4064
    MIXING:  cpu time    0.1290: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  121.7765: real time   30.7883

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.4442909E-04  (-0.1078207E-03)
 number of electron    3071.9999985 magnetization 
 augmentation part      927.6354350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  1.2009  1.0997  1.0997  1.1067  0.8478  0.8478  0.6836  0.6836  0.6430  0.6430
  0.4658  0.4658  0.3869  0.3231  0.0894  0.0928  0.2748  0.2748  0.2816  0.2816
  0.1652  0.1652  0.1310  0.1257  0.1520  0.2050  0.2050  0.1731  0.1803  0.2302
  0.2302  0.2054  0.2090  0.2090  0.2207  0.2353  0.2373

  free energy =  -0.196885239559E+04  energy without entropy=  -0.196901187358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4143: real time    0.1082
    SETDIJ:  cpu time    0.3353: real time    0.0846
     EDDAV:  cpu time   76.1765: real time   19.3664
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   76.9425: real time   19.5634

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2588745E-04  (-0.1642205E-04)
 number of electron    3071.9999985 magnetization 
 augmentation part      927.6354350 magnetization 

  free energy =  -0.196885236970E+04  energy without entropy=  -0.196901175416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6219: real time    0.4055
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.6425: real time    2.1615
    FORCOR:  cpu time    1.0573: real time    0.2649
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.85236970 eV

  energy  without entropy=    -1969.01175416  energy(sigma->0) =    -1968.90549786
 
 d Force =-0.3484871E-01[-0.153E+00, 0.830E-01]  d Energy =-0.3465467E-01-0.194E-03
 d Force = 0.2217857E+01[-0.759E+01, 0.120E+02]  d Ewald  = 0.2215879E+01 0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0545: real time    0.2714


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.852370  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.483169 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4081: real time   10.9426
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   14.0222: real time    3.5077
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  644.5657: real time  164.2270


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8346: real time    0.2105
    SETDIJ:  cpu time    1.1837: real time    0.2960
     EDDAV:  cpu time  120.4083: real time   30.4685
       DOS:  cpu time    0.6197: real time    0.1548
    CHARGE:  cpu time    1.8565: real time    0.4642
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  124.9511: real time   31.6062

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1016559E-01  (-0.1744593E-01)
 number of electron    3072.0000183 magnetization 
 augmentation part      927.6373992 magnetization 

  free energy =  -0.196884223000E+04  energy without entropy=  -0.196900227021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4102: real time    0.1073
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  125.7590: real time   31.7730
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1395: real time    0.0349
    --------------------------------------------
      LOOP:  cpu time  128.2883: real time   32.4104

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1636087E-01  (-0.1677926E-01)
 number of electron    3072.0000183 magnetization 
 augmentation part      927.6432823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4174
  1.3263  1.1233  1.1233  1.1070  0.8628  0.8628  0.6870  0.6870  0.6710  0.6363
  0.6363  0.4657  0.4657  0.3945  0.3489  0.3489  0.0907  0.0907  0.1751  0.1751
  0.1207  0.1291  0.2815  0.2815  0.2840  0.1499  0.1686  0.1742  0.1991  0.1991
  0.2376  0.2376  0.2152  0.2152  0.2051  0.2069  0.2333  0.2297  0.2297

  free energy =  -0.196885859086E+04  energy without entropy=  -0.196901877001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4085: real time    0.1064
    SETDIJ:  cpu time    0.3580: real time    0.0924
     EDDAV:  cpu time  120.1400: real time   30.3695
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6260: real time    0.4066
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  122.6995: real time   31.0168

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2293155E-04  (-0.5258291E-03)
 number of electron    3072.0000184 magnetization 
 augmentation part      927.6441353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4214
  1.2870  1.0657  1.0657  1.1089  0.8275  0.8275  0.6926  0.6926  0.6241  0.5958
  0.5958  0.4509  0.3644  0.3194  0.3194  0.0912  0.0936  0.1204  0.1516  0.1516
  0.3006  0.1488  0.2811  0.1736  0.2355  0.2355  0.2365  0.2303  0.2303  0.2040
  0.2040  0.2000  0.2000  0.2151  0.2093

  free energy =  -0.196885856793E+04  energy without entropy=  -0.196901868344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4064: real time    0.1058
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  117.7566: real time   29.7748
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  118.5061: real time   29.9665

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.5091523E-04  (-0.9675084E-04)
 number of electron    3072.0000184 magnetization 
 augmentation part      927.6441353 magnetization 

  free energy =  -0.196885861885E+04  energy without entropy=  -0.196901868125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6163: real time    0.4041
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6483: real time    2.1632
    FORCOR:  cpu time    1.0580: real time    0.2650
    FORHAR:  cpu time    0.6061: real time    0.1516
    MIXING:  cpu time    0.1217: real time    0.0305
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.85861885 eV

  energy  without entropy=    -1969.01868125  energy(sigma->0) =    -1968.91197298
 
 d Force = 0.6250944E-02[-0.112E+00, 0.125E+00]  d Energy = 0.6249143E-02 0.180E-05
 d Force = 0.8428911E+01[-0.140E+01, 0.183E+02]  d Ewald  = 0.8427171E+01 0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0504: real time    0.2697


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0418: real time    0.0143

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.858619  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.489419 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.7257: real time   10.8898
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.9918: real time    3.5006
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  561.8306: real time  143.0830


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3798: real time    0.0968
    SETDIJ:  cpu time    1.5222: real time    0.3807
     EDDAV:  cpu time  116.3925: real time   29.4555
       DOS:  cpu time    0.3097: real time    0.1020
    CHARGE:  cpu time    1.5505: real time    0.3900
    MIXING:  cpu time    0.0468: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  120.2039: real time   30.4374

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.3101347E-01  (-0.1709276E-01)
 number of electron    3072.0000251 magnetization 
 augmentation part      927.6626650 magnetization 

  free energy =  -0.196888958141E+04  energy without entropy=  -0.196905269349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1074
    SETDIJ:  cpu time    0.3322: real time    0.0837
     EDDAV:  cpu time  125.2981: real time   31.6672
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6272: real time    0.4069
    MIXING:  cpu time    0.1296: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  127.8117: real time   32.3017

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1779326E-01  (-0.1735176E-01)
 number of electron    3072.0000250 magnetization 
 augmentation part      927.6583392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  1.2426  1.2033  1.0656  1.0656  0.8225  0.8225  0.6981  0.6981  0.6026  0.6026
  0.6148  0.4625  0.3649  0.0936  0.0936  0.3108  0.3108  0.1549  0.1549  0.1200
  0.3071  0.1474  0.1550  0.2626  0.2626  0.1799  0.1910  0.2336  0.2336  0.2050
  0.2050  0.2077  0.2162  0.2162  0.2161  0.2238  0.2410

  free energy =  -0.196890737467E+04  energy without entropy=  -0.196906981885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8133: real time    0.4681
    SETDIJ:  cpu time    0.3364: real time    0.0851
     EDDAV:  cpu time  124.9686: real time   31.5737
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6195: real time    0.4049
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  127.8882: real time   32.5696

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1475979E-02  (-0.1455369E-02)
 number of electron    3072.0000251 magnetization 
 augmentation part      927.6567839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4104
  1.2314  1.2134  1.0656  1.0656  0.7076  0.7076  0.8084  0.8084  0.6025  0.6025
  0.6190  0.4395  0.4395  0.3956  0.3226  0.3226  0.0846  0.0911  0.3098  0.1034
  0.1588  0.1588  0.1195  0.1532  0.2753  0.1756  0.1914  0.2022  0.2022  0.2426
  0.2328  0.2328  0.2331  0.2218  0.2218  0.2208  0.2077  0.2042

  free energy =  -0.196890589869E+04  energy without entropy=  -0.196906887769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3976: real time    0.1064
    SETDIJ:  cpu time    0.3367: real time    0.0852
     EDDAV:  cpu time  126.1905: real time   31.8843
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6401: real time    0.4094
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.7183: real time   32.5241

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2190156E-04  (-0.2324038E-03)
 number of electron    3072.0000251 magnetization 
 augmentation part      927.6579197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4149
  1.2848  1.1616  1.0731  1.0731  0.7740  0.7740  0.8170  0.6488  0.6488  0.6573
  0.6573  0.5790  0.5790  0.3774  0.3212  0.3212  0.0804  0.0911  0.3134  0.1035
  0.1195  0.1557  0.1557  0.1535  0.2751  0.1705  0.1781  0.2434  0.2434  0.2429
  0.2003  0.2003  0.1999  0.2154  0.2154  0.2068  0.2169  0.2267  0.2267

  free energy =  -0.196890587679E+04  energy without entropy=  -0.196906871941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3976: real time    0.1065
    SETDIJ:  cpu time    0.3482: real time    0.0890
     EDDAV:  cpu time   91.7546: real time   23.2646
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   92.5179: real time   23.4645

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.4837837E-04  (-0.4834508E-04)
 number of electron    3072.0000251 magnetization 
 augmentation part      927.6579197 magnetization 

  free energy =  -0.196890582841E+04  energy without entropy=  -0.196906863980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5945: real time    0.3986
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6262: real time    2.1574
    FORCOR:  cpu time    1.0466: real time    0.2613
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.90582841 eV

  energy  without entropy=    -1969.06863980  energy(sigma->0) =    -1968.96009887
 
 d Force = 0.4738156E-01[-0.713E-01, 0.166E+00]  d Energy = 0.4720956E-01 0.172E-03
 d Force = 0.1452345E+02[ 0.463E+01, 0.244E+02]  d Ewald  = 0.1452191E+02 0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0482: real time    0.2689


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.905828  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.536628 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.5589: real time   10.8996
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   14.0501: real time    3.5150
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  664.3525: real time  169.3840


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7476: real time    0.1887
    SETDIJ:  cpu time    1.0903: real time    0.2727
     EDDAV:  cpu time  123.2598: real time   31.1564
       DOS:  cpu time    0.3859: real time    0.1242
    CHARGE:  cpu time    1.5589: real time    0.3924
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  127.0901: real time   32.1463

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.6782352E-01  (-0.1928564E-01)
 number of electron    3072.0000017 magnetization 
 augmentation part      927.6776502 magnetization 

  free energy =  -0.196897370031E+04  energy without entropy=  -0.196914073722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4143: real time    0.1088
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  125.6689: real time   31.7534
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6261: real time    0.4044
    MIXING:  cpu time    0.1253: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  128.1785: real time   32.3843

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2011965E-01  (-0.2025225E-01)
 number of electron    3072.0000017 magnetization 
 augmentation part      927.6706637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4015
  1.1552  1.1552  0.9016  0.9016  0.8647  0.8647  0.7486  0.6418  0.6418  0.4797
  0.4797  0.5017  0.4313  0.0819  0.3424  0.0943  0.1107  0.2022  0.2022  0.1270
  0.1545  0.2666  0.2666  0.1739  0.1790  0.2563  0.2563  0.1931  0.2398  0.2398
  0.2028  0.2123  0.2123  0.2318  0.2183  0.2240

  free energy =  -0.196899381996E+04  energy without entropy=  -0.196916078491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4089: real time    0.1071
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time  120.2907: real time   30.4103
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6223: real time    0.4074
    MIXING:  cpu time    0.1274: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time  122.7933: real time   31.0431

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.4904171E-03  (-0.8711322E-03)
 number of electron    3072.0000017 magnetization 
 augmentation part      927.6693201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4041
  1.1554  1.1554  0.9359  0.9359  0.8542  0.8542  0.7482  0.6757  0.6757  0.4935
  0.4935  0.5174  0.4384  0.4384  0.0826  0.2047  0.2047  0.0940  0.1118  0.3104
  0.1358  0.1384  0.1559  0.2671  0.2671  0.1769  0.2415  0.2415  0.2436  0.1927
  0.1981  0.2294  0.2195  0.2195  0.2152  0.2152  0.2140

  free energy =  -0.196899332955E+04  energy without entropy=  -0.196916041108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4257: real time    0.1097
    SETDIJ:  cpu time    0.3351: real time    0.0847
     EDDAV:  cpu time  121.7621: real time   30.7725
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6117: real time    0.4038
    MIXING:  cpu time    0.1285: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  124.2808: real time   31.4077

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2734014E-04  (-0.1311360E-03)
 number of electron    3072.0000017 magnetization 
 augmentation part      927.6698605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4032
  1.1617  1.1617  0.9701  0.9701  0.8557  0.8557  0.7444  0.6705  0.6705  0.5048
  0.5048  0.5265  0.4547  0.4547  0.0785  0.0937  0.1018  0.2084  0.2084  0.1233
  0.3069  0.1613  0.1613  0.2677  0.2585  0.2585  0.1770  0.2372  0.2372  0.1904
  0.2321  0.2321  0.2019  0.2019  0.2294  0.2179  0.2179  0.2142

  free energy =  -0.196899335689E+04  energy without entropy=  -0.196916051257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1054
    SETDIJ:  cpu time    0.3365: real time    0.0852
     EDDAV:  cpu time   81.4146: real time   20.6774
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   82.1785: real time   20.8724

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.3508676E-04  (-0.2502790E-04)
 number of electron    3072.0000017 magnetization 
 augmentation part      927.6698605 magnetization 

  free energy =  -0.196899332180E+04  energy without entropy=  -0.196916038215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6130: real time    0.4033
    FORLOC:  cpu time    0.5395: real time    0.1374
    FORNL :  cpu time    8.6372: real time    2.1570
    FORCOR:  cpu time    1.0455: real time    0.2616
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1343: real time    0.0336
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.99332180 eV

  energy  without entropy=    -1969.16038215  energy(sigma->0) =    -1969.04900858
 
 d Force = 0.8765348E-01[-0.314E-01, 0.207E+00]  d Energy = 0.8749339E-01 0.160E-03
 d Force = 0.2034657E+02[ 0.104E+02, 0.303E+02]  d Ewald  = 0.2034530E+02 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0681: real time    0.2760


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0174: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.993322  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.624122 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.2214: real time   10.8705
    FEWALD:  cpu time    0.1570: real time    0.0394
    ORTHCH:  cpu time   14.0866: real time    3.5199
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  651.5840: real time  165.9554


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8510: real time    0.2164
    SETDIJ:  cpu time    1.2536: real time    0.3135
     EDDAV:  cpu time  134.1230: real time   33.9151
       DOS:  cpu time    0.0202: real time    0.0052
    CHARGE:  cpu time    1.5720: real time    0.3931
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  137.8710: real time   34.8564

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1053605E+00  (-0.2157862E-01)
 number of electron    3071.9999706 magnetization 
 augmentation part      927.6821269 magnetization 

  free energy =  -0.196909871742E+04  energy without entropy=  -0.196927118845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4233: real time    0.1145
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time  127.3709: real time   32.1796
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6367: real time    0.4094
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.9239: real time   32.8268

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1990212E-01  (-0.2058106E-01)
 number of electron    3071.9999705 magnetization 
 augmentation part      927.6757672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4024
  1.0259  1.0259  0.9821  0.9821  0.8878  0.8878  0.6757  0.6757  0.5132  0.5132
  0.5054  0.4081  0.3873  0.3873  0.2211  0.2211  0.0963  0.0963  0.1142  0.1463
  0.1598  0.2637  0.2637  0.1801  0.2455  0.2455  0.2321  0.2321  0.2396  0.2298
  0.1964  0.2144  0.2144  0.2068  0.2068

  free energy =  -0.196911861954E+04  energy without entropy=  -0.196929130028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4065: real time    0.1062
    SETDIJ:  cpu time    0.3299: real time    0.0827
     EDDAV:  cpu time  137.5309: real time   34.7195
       DOS:  cpu time    0.0177: real time    0.0044
    CHARGE:  cpu time    1.6229: real time    0.4058
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  140.0317: real time   35.3497

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.9655621E-04  (-0.7079910E-03)
 number of electron    3071.9999706 magnetization 
 augmentation part      927.6790997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4067
  1.2070  1.1066  1.1066  0.8808  0.8808  0.8624  0.6667  0.6667  0.5129  0.5129
  0.5045  0.4646  0.3642  0.3642  0.3362  0.2234  0.2234  0.0912  0.1034  0.1119
  0.2907  0.1457  0.1600  0.1788  0.2454  0.2454  0.2323  0.2323  0.1947  0.2361
  0.2340  0.2016  0.2049  0.2103  0.2216  0.2184

  free energy =  -0.196911871610E+04  energy without entropy=  -0.196929102833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4016: real time    0.1064
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  122.1511: real time   30.8767
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6342: real time    0.4091
    MIXING:  cpu time    0.1323: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  124.6635: real time   31.5120

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1235830E-04  (-0.1542231E-03)
 number of electron    3071.9999705 magnetization 
 augmentation part      927.6814735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4034
  1.2312  1.1267  1.1267  0.8818  0.8818  0.8546  0.6716  0.6716  0.5069  0.5069
  0.5051  0.5051  0.3603  0.3603  0.3317  0.3317  0.0903  0.0978  0.1090  0.2148
  0.2148  0.1465  0.1465  0.1584  0.2660  0.1831  0.2354  0.2354  0.2441  0.1966
  0.2043  0.2043  0.2326  0.2326  0.2143  0.2225  0.2225

  free energy =  -0.196911872846E+04  energy without entropy=  -0.196929152840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4912: real time    0.1293
    SETDIJ:  cpu time    0.3280: real time    0.0823
     EDDAV:  cpu time   81.9988: real time   20.8262
       DOS:  cpu time    0.0279: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   82.8434: real time   21.0446

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.8576136E-04  (-0.6575637E-04)
 number of electron    3071.9999705 magnetization 
 augmentation part      927.6814735 magnetization 

  free energy =  -0.196911864269E+04  energy without entropy=  -0.196929104246E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6049: real time    0.4000
    FORLOC:  cpu time    0.5512: real time    0.1379
    FORNL :  cpu time    8.6381: real time    2.1607
    FORCOR:  cpu time    1.0512: real time    0.2629
    FORHAR:  cpu time    0.6095: real time    0.1526
    MIXING:  cpu time    0.1308: real time    0.0327
    OFIELD:  cpu time    0.0014: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.11864269 eV

  energy  without entropy=    -1969.29104246  energy(sigma->0) =    -1969.17610928
 
 d Force = 0.1255962E+00[ 0.557E-02, 0.246E+00]  d Energy = 0.1253209E+00 0.275E-03
 d Force = 0.2572756E+02[ 0.156E+02, 0.358E+02]  d Ewald  = 0.2572662E+02 0.942E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0488: real time    0.2699


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0235: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.118643  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.749442 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.7854: real time   10.9709
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   13.9537: real time    3.4894
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  682.3777: real time  173.6474


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6282: real time    0.1588
    SETDIJ:  cpu time    1.2236: real time    0.3060
     EDDAV:  cpu time  132.0036: real time   33.3813
       DOS:  cpu time    0.4010: real time    0.1335
    CHARGE:  cpu time    1.5637: real time    0.3931
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  135.8703: real time   34.3854

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1392470E+00  (-0.2351846E-01)
 number of electron    3071.9999787 magnetization 
 augmentation part      927.6910607 magnetization 

  free energy =  -0.196925797543E+04  energy without entropy=  -0.196943728497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4026: real time    0.1079
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time  127.1966: real time   32.1329
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6232: real time    0.4059
    MIXING:  cpu time    0.1386: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  129.7038: real time   32.7672

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2109355E-01  (-0.2153786E-01)
 number of electron    3071.9999787 magnetization 
 augmentation part      927.6936585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4015
  1.2289  1.1414  1.1414  0.8986  0.8986  0.8524  0.6929  0.6929  0.5073  0.5073
  0.5207  0.5207  0.4144  0.4144  0.3647  0.3647  0.0745  0.0990  0.0990  0.2225
  0.2225  0.1164  0.1531  0.1531  0.2601  0.2601  0.1797  0.2486  0.2345  0.2345
  0.2365  0.2303  0.2237  0.2237  0.2152  0.2097  0.1985  0.1985  0.2033

  free energy =  -0.196927906898E+04  energy without entropy=  -0.196945785274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4609: real time    0.1208
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  134.2260: real time   33.8950
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6185: real time    0.4064
    MIXING:  cpu time    0.1445: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time  136.7916: real time   34.5448

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.1081462E-03  (-0.7799665E-03)
 number of electron    3071.9999788 magnetization 
 augmentation part      927.6917517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3960
  1.1033  1.0576  1.0576  0.8410  0.8410  0.7136  0.7136  0.5770  0.5770  0.4869
  0.4487  0.4487  0.4528  0.2596  0.2596  0.0732  0.3356  0.1040  0.1040  0.3062
  0.1221  0.1515  0.1515  0.2652  0.2420  0.2420  0.1914  0.1991  0.2336  0.2260
  0.2260  0.2211  0.2061  0.2110  0.2110

  free energy =  -0.196927896084E+04  energy without entropy=  -0.196945814027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4128: real time    0.1053
    SETDIJ:  cpu time    0.3692: real time    0.0960
     EDDAV:  cpu time  121.6876: real time   30.7549
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6037: real time    0.4019
    MIXING:  cpu time    0.1141: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time  124.2160: real time   31.3926

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2023176E-04  (-0.1010528E-03)
 number of electron    3071.9999788 magnetization 
 augmentation part      927.6935902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3970
  1.1074  1.0626  1.0626  0.8659  0.8659  0.7576  0.7576  0.5790  0.5790  0.4599
  0.4599  0.4744  0.4744  0.0713  0.2755  0.2755  0.1036  0.1036  0.3121  0.3121
  0.1197  0.1528  0.1528  0.2559  0.2559  0.2460  0.1925  0.1965  0.2088  0.2088
  0.2296  0.2296  0.2281  0.2273  0.2133  0.2133

  free energy =  -0.196927898107E+04  energy without entropy=  -0.196945787899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4379: real time    0.1135
    SETDIJ:  cpu time    0.3312: real time    0.0834
     EDDAV:  cpu time   86.7913: real time   22.0248
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.5676: real time   22.2260

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.5588488E-04  (-0.3171310E-04)
 number of electron    3071.9999788 magnetization 
 augmentation part      927.6935902 magnetization 

  free energy =  -0.196927892518E+04  energy without entropy=  -0.196945799129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6120: real time    0.4030
    FORLOC:  cpu time    0.5498: real time    0.1375
    FORNL :  cpu time    8.6245: real time    2.1569
    FORCOR:  cpu time    1.0504: real time    0.2629
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1155: real time    0.0313
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.27892518 eV

  energy  without entropy=    -1969.45799129  energy(sigma->0) =    -1969.33861389
 
 d Force = 0.1597395E+00[ 0.388E-01, 0.281E+00]  d Energy = 0.1602825E+00-0.543E-03
 d Force = 0.3052187E+02[ 0.203E+02, 0.408E+02]  d Ewald  = 0.3052118E+02 0.687E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0398: real time    0.2647


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.278925  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.909725 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.4729: real time   10.9403
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   13.8706: real time    3.4684
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  681.1845: real time  173.4145


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1667: real time    0.2934
    SETDIJ:  cpu time    1.3070: real time    0.3269
     EDDAV:  cpu time  131.8410: real time   33.4183
       DOS:  cpu time    0.4809: real time    0.1203
    CHARGE:  cpu time    1.5423: real time    0.3869
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  136.3872: real time   34.5582

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1678166E+00  (-0.2404024E-01)
 number of electron    3072.0000318 magnetization 
 augmentation part      927.7140277 magnetization 

  free energy =  -0.196944679766E+04  energy without entropy=  -0.196963289399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4038: real time    0.1082
    SETDIJ:  cpu time    0.3702: real time    0.0964
     EDDAV:  cpu time  127.0058: real time   32.0860
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6283: real time    0.4074
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  129.5580: real time   32.7356

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2174308E-01  (-0.2205795E-01)
 number of electron    3072.0000318 magnetization 
 augmentation part      927.7111490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4104
  1.1166  1.1166  1.1161  0.9515  0.9515  0.8694  0.8694  0.6130  0.6130  0.5101
  0.5101  0.4768  0.4768  0.3328  0.3328  0.3498  0.0734  0.2690  0.2690  0.1027
  0.1027  0.1182  0.1520  0.1520  0.2638  0.2638  0.2523  0.2317  0.2317  0.2363
  0.1946  0.1946  0.1954  0.2239  0.2239  0.2154  0.2154  0.2063

  free energy =  -0.196946854075E+04  energy without entropy=  -0.196965493370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4102: real time    0.1089
    SETDIJ:  cpu time    0.3689: real time    0.0960
     EDDAV:  cpu time  138.4261: real time   34.9446
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6166: real time    0.4045
    MIXING:  cpu time    0.1361: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  140.9752: real time   35.5924

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.3119343E-04  (-0.6799085E-03)
 number of electron    3072.0000317 magnetization 
 augmentation part      927.7120940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4143
  1.1542  1.1006  1.1006  0.9598  0.9598  0.8756  0.8756  0.6540  0.6540  0.5430
  0.5430  0.4907  0.4907  0.4522  0.3385  0.3385  0.0730  0.2601  0.2601  0.1033
  0.1033  0.1182  0.2842  0.2842  0.1517  0.1517  0.2503  0.2311  0.2311  0.2362
  0.1926  0.1965  0.1965  0.2249  0.2249  0.2177  0.2177  0.2088  0.2088

  free energy =  -0.196946857194E+04  energy without entropy=  -0.196965490762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4018: real time    0.1048
    SETDIJ:  cpu time    0.3557: real time    0.0917
     EDDAV:  cpu time  115.0338: real time   29.0890
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  115.8084: real time   29.2899

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.2514565E-04  (-0.7359163E-04)
 number of electron    3072.0000317 magnetization 
 augmentation part      927.7120940 magnetization 

  free energy =  -0.196946854679E+04  energy without entropy=  -0.196965474612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6019: real time    0.4033
    FORLOC:  cpu time    0.5491: real time    0.1372
    FORNL :  cpu time    8.6337: real time    2.1591
    FORCOR:  cpu time    1.0457: real time    0.2614
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1474: real time    0.0368
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.46854679 eV

  energy  without entropy=    -1969.65474612  energy(sigma->0) =    -1969.53061323
 
 d Force = 0.1884390E+00[ 0.657E-01, 0.311E+00]  d Energy = 0.1896216E+00-0.118E-02
 d Force = 0.3459237E+02[ 0.242E+02, 0.450E+02]  d Ewald  = 0.3459186E+02 0.508E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0710: real time    0.2771


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.468547  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.099347 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.4207: real time   10.9317
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.9377: real time    3.4872
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.994
     LOOP+:  cpu time  589.7516: real time  150.2840


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7189: real time    0.1799
    SETDIJ:  cpu time    0.8081: real time    0.2023
     EDDAV:  cpu time  129.8084: real time   32.8271
       DOS:  cpu time    0.7291: real time    0.1953
    CHARGE:  cpu time    1.7385: real time    0.4367
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  133.8507: real time   33.8533

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1925338E+00  (-0.2308501E-01)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7359196 magnetization 

  free energy =  -0.196966110571E+04  energy without entropy=  -0.196985520379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4259: real time    0.1143
    SETDIJ:  cpu time    0.3311: real time    0.0833
     EDDAV:  cpu time  126.9281: real time   32.0681
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6369: real time    0.4093
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  129.4629: real time   32.7103

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2371703E-01  (-0.2179421E-01)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7338102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  1.1068  1.1068  0.9804  0.9804  0.8939  0.8939  0.6842  0.6842  0.6527  0.5445
  0.5445  0.3461  0.3461  0.3983  0.0755  0.1028  0.1028  0.3328  0.3074  0.1382
  0.1483  0.2411  0.2411  0.1743  0.1743  0.2514  0.1881  0.2370  0.2370  0.2319
  0.2279  0.2279  0.2190  0.2007  0.2107  0.2056

  free energy =  -0.196968482274E+04  energy without entropy=  -0.196987755215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4152: real time    0.1084
    SETDIJ:  cpu time    0.3290: real time    0.0828
     EDDAV:  cpu time  126.6992: real time   32.0028
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6157: real time    0.4040
    MIXING:  cpu time    0.1272: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  129.2030: real time   32.6340

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3405153E-02  (-0.2432434E-02)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7292996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4103
  1.1040  1.1040  0.9858  0.9858  0.9107  0.9107  0.6728  0.6728  0.6752  0.5835
  0.5835  0.4773  0.4773  0.3535  0.0749  0.2878  0.2878  0.1003  0.1003  0.1375
  0.2804  0.1487  0.2412  0.2412  0.1640  0.2523  0.2523  0.1834  0.1834  0.2325
  0.2325  0.2313  0.2262  0.2171  0.2036  0.2036  0.2005

  free energy =  -0.196968141759E+04  energy without entropy=  -0.196987525050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3936: real time    0.1054
    SETDIJ:  cpu time    0.3322: real time    0.0838
     EDDAV:  cpu time  137.4512: real time   34.6982
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6343: real time    0.4087
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  139.9611: real time   35.3336

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1594885E-03  (-0.2847447E-03)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7302113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4113
  1.1078  1.1078  0.9893  0.9893  0.9289  0.9289  0.7116  0.7116  0.7050  0.6154
  0.6154  0.4918  0.4918  0.3642  0.0745  0.2871  0.2871  0.1005  0.1018  0.2489
  0.2489  0.1370  0.2773  0.1486  0.1695  0.1695  0.2524  0.2524  0.2297  0.2297
  0.2313  0.1927  0.1927  0.1946  0.2053  0.2053  0.2168  0.2168

  free energy =  -0.196968157708E+04  energy without entropy=  -0.196987556643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4005: real time    0.1047
    SETDIJ:  cpu time    0.3297: real time    0.0829
     EDDAV:  cpu time   91.8734: real time   23.2942
       DOS:  cpu time    0.0163: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   92.6199: real time   23.4859

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.5663716E-04  (-0.4703454E-04)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.7302113 magnetization 

  free energy =  -0.196968152044E+04  energy without entropy=  -0.196987534294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6073: real time    0.4019
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6139: real time    2.1547
    FORCOR:  cpu time    1.0387: real time    0.2624
    FORHAR:  cpu time    0.6182: real time    0.1519
    MIXING:  cpu time    0.1334: real time    0.0334
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.68152044 eV

  energy  without entropy=    -1969.87534294  energy(sigma->0) =    -1969.74612794
 
 d Force = 0.2121417E+00[ 0.897E-01, 0.335E+00]  d Energy = 0.2129736E+00-0.832E-03
 d Force = 0.3782939E+02[ 0.272E+02, 0.484E+02]  d Ewald  = 0.3782895E+02 0.437E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0644: real time    0.2746


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0214: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.681520  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.312320 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.4216: real time   10.8723
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   14.0622: real time    3.5170
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time  691.8743: real time  176.0012


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3819: real time    0.0973
    SETDIJ:  cpu time    1.3529: real time    0.3406
     EDDAV:  cpu time  132.9053: real time   33.6096
       DOS:  cpu time    0.6796: real time    0.1686
    CHARGE:  cpu time    1.5820: real time    0.3955
    MIXING:  cpu time    0.0481: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  136.9523: real time   34.6243

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2083581E+00  (-0.2205311E-01)
 number of electron    3072.0001153 magnetization 
 augmentation part      927.7550456 magnetization 

  free energy =  -0.196988993522E+04  energy without entropy=  -0.197009181483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4117: real time    0.1077
    SETDIJ:  cpu time    0.3292: real time    0.0825
     EDDAV:  cpu time  125.6129: real time   31.7387
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6154: real time    0.4040
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  128.1350: real time   32.3745

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2153353E-01  (-0.2183126E-01)
 number of electron    3072.0001154 magnetization 
 augmentation part      927.7544918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4099
  1.0750  0.9992  0.9992  0.9283  0.8439  0.8439  0.8268  0.6242  0.6242  0.5847
  0.5086  0.5086  0.3703  0.3106  0.3106  0.0758  0.0919  0.1373  0.2776  0.2357
  0.2357  0.1521  0.1615  0.2476  0.2476  0.1845  0.2321  0.2321  0.2336  0.2036
  0.2036  0.1987  0.1987  0.2187  0.2187

  free energy =  -0.196991146875E+04  energy without entropy=  -0.197011224846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4134: real time    0.1080
    SETDIJ:  cpu time    0.3272: real time    0.0821
     EDDAV:  cpu time  121.3460: real time   30.6746
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6316: real time    0.4080
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  123.8591: real time   31.3079

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8982286E-04  (-0.7244433E-03)
 number of electron    3072.0001153 magnetization 
 augmentation part      927.7549388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4138
  1.0920  0.9789  0.9789  0.8938  0.8938  0.8486  0.8486  0.6665  0.6665  0.5616
  0.5307  0.5307  0.4930  0.0760  0.3702  0.3218  0.3218  0.0920  0.1343  0.1529
  0.1617  0.2318  0.2318  0.1785  0.2441  0.2441  0.2020  0.2020  0.2348  0.2348
  0.2343  0.1995  0.1995  0.2100  0.2181  0.2181

  free energy =  -0.196991137893E+04  energy without entropy=  -0.197011336214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3967: real time    0.1051
    SETDIJ:  cpu time    0.3295: real time    0.0827
     EDDAV:  cpu time  117.6468: real time   29.7462
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6184: real time    0.4046
    MIXING:  cpu time    0.1274: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  120.1363: real time   30.3750

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.2856425E-04  (-0.1011378E-03)
 number of electron    3072.0001153 magnetization 
 augmentation part      927.7561583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4146
  1.1275  1.0120  1.0120  0.9468  0.9468  0.8479  0.8479  0.6456  0.6456  0.5451
  0.5451  0.5347  0.5347  0.3662  0.3292  0.3292  0.0761  0.0920  0.1335  0.1386
  0.1641  0.2444  0.2444  0.2199  0.2199  0.2518  0.2518  0.1793  0.2309  0.2309
  0.1992  0.1992  0.1973  0.2223  0.2067  0.2067  0.2155

  free energy =  -0.196991140749E+04  energy without entropy=  -0.197011304612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3998: real time    0.1038
    SETDIJ:  cpu time    0.3362: real time    0.0851
     EDDAV:  cpu time   77.6552: real time   19.7336
       DOS:  cpu time    0.0202: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   78.4187: real time   19.9304

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3900996E-04  (-0.2170480E-04)
 number of electron    3072.0001153 magnetization 
 augmentation part      927.7561583 magnetization 

  free energy =  -0.196991136848E+04  energy without entropy=  -0.197011310858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6004: real time    0.4001
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6412: real time    2.1613
    FORCOR:  cpu time    1.0461: real time    0.2612
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1305: real time    0.0326
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.91136848 eV

  energy  without entropy=    -1970.11310858  energy(sigma->0) =    -1969.97861518
 
 d Force = 0.2296448E+00[ 0.105E+00, 0.355E+00]  d Energy = 0.2298480E+00-0.203E-03
 d Force = 0.4018057E+02[ 0.294E+02, 0.510E+02]  d Ewald  = 0.4018017E+02 0.402E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0373: real time    0.2669


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0352: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.911368  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.542168 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.5721: real time   10.9283
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.9725: real time    3.4943
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time  654.7090: real time  166.7249


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7127: real time    0.1801
    SETDIJ:  cpu time    1.4932: real time    0.3948
     EDDAV:  cpu time  132.0399: real time   33.3699
       DOS:  cpu time    0.7256: real time    0.1908
    CHARGE:  cpu time    1.5493: real time    0.3896
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  136.5704: real time   34.5376

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2190107E+00  (-0.2180531E-01)
 number of electron    3072.0001110 magnetization 
 augmentation part      927.7887846 magnetization 

  free energy =  -0.197013041815E+04  energy without entropy=  -0.197033987073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1071
    SETDIJ:  cpu time    0.3300: real time    0.0832
     EDDAV:  cpu time  126.9591: real time   32.0808
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6368: real time    0.4093
    MIXING:  cpu time    0.1386: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  129.4910: real time   32.7194

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2202908E-01  (-0.2155735E-01)
 number of electron    3072.0001110 magnetization 
 augmentation part      927.7878640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4220
  1.2352  1.1005  1.1005  0.9892  0.8662  0.8662  0.8431  0.7310  0.7310  0.6044
  0.6044  0.5707  0.4807  0.4807  0.3648  0.3057  0.3057  0.0760  0.0840  0.1276
  0.1455  0.1455  0.2205  0.2205  0.2510  0.2510  0.1783  0.1834  0.1993  0.1993
  0.2024  0.2172  0.2172  0.2128  0.2206  0.2324  0.2324  0.2298  0.2298

  free energy =  -0.197015244723E+04  energy without entropy=  -0.197036220547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4773: real time    0.1278
    SETDIJ:  cpu time    0.3294: real time    0.0828
     EDDAV:  cpu time  126.9538: real time   32.0780
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6259: real time    0.4068
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  129.5537: real time   32.7372

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1161181E-02  (-0.1294401E-02)
 number of electron    3072.0001110 magnetization 
 augmentation part      927.7865650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4021
  1.1270  1.1270  0.9051  0.9051  0.7753  0.7753  0.6576  0.6576  0.5941  0.5941
  0.5885  0.4403  0.3939  0.3939  0.0789  0.0855  0.1164  0.2893  0.1413  0.1519
  0.1739  0.2214  0.2214  0.2356  0.2356  0.2401  0.2401  0.2330  0.2330  0.2151
  0.2151  0.1920  0.2165  0.1968  0.2041

  free energy =  -0.197015128604E+04  energy without entropy=  -0.197036054293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4011: real time    0.1042
    SETDIJ:  cpu time    0.3365: real time    0.0851
     EDDAV:  cpu time  130.1571: real time   32.8778
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6301: real time    0.4076
    MIXING:  cpu time    0.1247: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  132.6665: real time   33.5102

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.2309738E-04  (-0.2309038E-03)
 number of electron    3072.0001110 magnetization 
 augmentation part      927.7868113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4048
  1.1628  1.1628  0.8670  0.8670  0.8032  0.8032  0.7139  0.7139  0.6597  0.5933
  0.4990  0.4990  0.4480  0.4480  0.0791  0.0791  0.1040  0.1440  0.1440  0.2888
  0.1731  0.2097  0.2097  0.2361  0.2361  0.2422  0.2422  0.2395  0.2395  0.1919
  0.2215  0.2215  0.1971  0.2166  0.2083  0.2083

  free energy =  -0.197015126295E+04  energy without entropy=  -0.197036081036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4042: real time    0.1054
    SETDIJ:  cpu time    0.3257: real time    0.0816
     EDDAV:  cpu time   97.2388: real time   24.6382
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   97.9863: real time   24.8297

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.3563485E-04  (-0.6866086E-04)
 number of electron    3072.0001110 magnetization 
 augmentation part      927.7868113 magnetization 

  free energy =  -0.197015122731E+04  energy without entropy=  -0.197036085415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6019: real time    0.4005
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6787: real time    2.1708
    FORCOR:  cpu time    1.0474: real time    0.2615
    FORHAR:  cpu time    0.6057: real time    0.1514
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0020: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.15122731 eV

  energy  without entropy=    -1970.36085415  energy(sigma->0) =    -1970.22110293
 
 d Force = 0.2395210E+00[ 0.114E+00, 0.365E+00]  d Energy = 0.2398588E+00-0.338E-03
 d Force = 0.4160633E+02[ 0.306E+02, 0.526E+02]  d Ewald  = 0.4160574E+02 0.589E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0278: real time    0.2628


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0073: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.151227  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.782027 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.3019: real time   10.8829
    FEWALD:  cpu time    0.1494: real time    0.0379
    ORTHCH:  cpu time   13.6873: real time    3.4240
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time  692.5775: real time  176.2361


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0595: real time    0.2667
    SETDIJ:  cpu time    1.3174: real time    0.3301
     EDDAV:  cpu time  126.6167: real time   32.0228
       DOS:  cpu time    0.4581: real time    0.1146
    CHARGE:  cpu time    1.5872: real time    0.3970
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  131.0884: real time   33.1435

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2225233E+00  (-0.2198276E-01)
 number of electron    3072.0000757 magnetization 
 augmentation part      927.8243406 magnetization 

  free energy =  -0.197037378622E+04  energy without entropy=  -0.197059056101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3979: real time    0.1064
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  127.1839: real time   32.1308
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6161: real time    0.4042
    MIXING:  cpu time    0.1341: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.6771: real time   32.7615

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2145719E-01  (-0.2170470E-01)
 number of electron    3072.0000757 magnetization 
 augmentation part      927.8113006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4028
  1.1706  1.1706  0.8790  0.8790  0.8507  0.8507  0.7326  0.7326  0.6779  0.6428
  0.4414  0.4414  0.5183  0.4494  0.0796  0.0796  0.0872  0.3224  0.1402  0.1402
  0.2807  0.2401  0.2401  0.2445  0.2445  0.1744  0.2414  0.2414  0.1937  0.1937
  0.2083  0.2083  0.2306  0.2306  0.2038  0.2161  0.2161  0.2129

  free energy =  -0.197039524342E+04  energy without entropy=  -0.197061239304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4974: real time    0.1408
    SETDIJ:  cpu time    0.3320: real time    0.0836
     EDDAV:  cpu time  128.4365: real time   32.4430
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6324: real time    0.4082
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  131.0515: real time   33.1140

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.4772325E-03  (-0.9634179E-03)
 number of electron    3072.0000757 magnetization 
 augmentation part      927.8134706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4117
  1.1701  1.1701  0.9461  0.9461  0.8376  0.8376  0.8063  0.8063  0.6729  0.6729
  0.5226  0.5226  0.5310  0.4499  0.4499  0.0776  0.0802  0.0870  0.1417  0.1417
  0.2754  0.2449  0.2449  0.2392  0.2392  0.1771  0.1966  0.1966  0.2386  0.2386
  0.2319  0.2319  0.1889  0.1973  0.1973  0.2074  0.2074  0.2132  0.2190

  free energy =  -0.197039476618E+04  energy without entropy=  -0.197061152806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4039: real time    0.1054
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  125.8028: real time   31.7843
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6198: real time    0.4050
    MIXING:  cpu time    0.1497: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  128.3205: real time   32.4185

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.5855632E-04  (-0.1558564E-03)
 number of electron    3072.0000757 magnetization 
 augmentation part      927.8119619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4051
  1.0385  1.0385  1.0930  1.0930  0.8401  0.8401  0.8650  0.6796  0.4867  0.4867
  0.5035  0.4166  0.4166  0.0779  0.0805  0.0910  0.1373  0.2965  0.1573  0.2548
  0.2548  0.2638  0.1685  0.2390  0.2390  0.2066  0.2066  0.1927  0.1927  0.2230
  0.2230  0.2273  0.2273  0.2092  0.2112

  free energy =  -0.197039482474E+04  energy without entropy=  -0.197061178873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1074
    SETDIJ:  cpu time    0.3349: real time    0.0845
     EDDAV:  cpu time   95.0878: real time   24.0976
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   95.8393: real time   24.2938

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.7153710E-04  (-0.5573291E-04)
 number of electron    3072.0000757 magnetization 
 augmentation part      927.8119619 magnetization 

  free energy =  -0.197039475320E+04  energy without entropy=  -0.197061177372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6181: real time    0.4045
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6545: real time    2.1647
    FORCOR:  cpu time    1.0676: real time    0.2690
    FORHAR:  cpu time    0.6081: real time    0.1521
    MIXING:  cpu time    0.1216: real time    0.0304
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.39475320 eV

  energy  without entropy=    -1970.61177372  energy(sigma->0) =    -1970.46709338
 
 d Force = 0.2431960E+00[ 0.117E+00, 0.370E+00]  d Energy = 0.2435259E+00-0.330E-03
 d Force = 0.4209806E+02[ 0.310E+02, 0.532E+02]  d Ewald  = 0.4209720E+02 0.856E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0419: real time    0.2669


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.394753  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.025553 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.4680: real time   10.9037
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   14.0248: real time    3.5070
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.991
     LOOP+:  cpu time  683.0843: real time  173.8199


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4488: real time    0.3639
    SETDIJ:  cpu time    1.0778: real time    0.3192
     EDDAV:  cpu time  122.5732: real time   30.9726
       DOS:  cpu time    0.0382: real time    0.0097
    CHARGE:  cpu time    1.5554: real time    0.3890
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  126.7420: real time   32.0666

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.2215122E+00  (-0.1927535E-01)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.8311476 magnetization 

  free energy =  -0.197061633696E+04  energy without entropy=  -0.197084017922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4041: real time    0.1059
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  125.3969: real time   31.6822
       DOS:  cpu time    0.0275: real time    0.0079
    CHARGE:  cpu time    1.6290: real time    0.4073
    MIXING:  cpu time    0.1310: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  127.9159: real time   32.3182

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1963656E-01  (-0.1986226E-01)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.8234711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4212
  1.2548  1.2548  1.1664  1.1664  0.8374  0.8374  0.8414  0.6642  0.6642  0.4981
  0.4981  0.4667  0.4667  0.3930  0.0779  0.0818  0.0903  0.1375  0.2843  0.2670
  0.2670  0.1552  0.2534  0.1670  0.2404  0.2404  0.1803  0.1968  0.1968  0.1916
  0.2170  0.2170  0.2319  0.2319  0.2163  0.2163  0.2161

  free energy =  -0.197063597353E+04  energy without entropy=  -0.197086048605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4106: real time    0.1071
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  121.7378: real time   30.7754
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6134: real time    0.4036
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  124.2376: real time   31.4053

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6653670E-03  (-0.1094601E-02)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.8228389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4259
  1.2594  1.2594  1.2179  1.2179  0.8358  0.8358  0.8296  0.6705  0.6705  0.5064
  0.5064  0.4840  0.4840  0.4792  0.3927  0.0779  0.0811  0.0902  0.1366  0.2636
  0.2636  0.1562  0.2608  0.2608  0.1682  0.1724  0.1864  0.2127  0.2127  0.2375
  0.2375  0.2313  0.2313  0.2063  0.2101  0.2101  0.2148  0.2148

  free energy =  -0.197063530816E+04  energy without entropy=  -0.197085872986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4048: real time    0.1071
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  125.6226: real time   31.7392
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6233: real time    0.4079
    MIXING:  cpu time    0.1416: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  128.1332: real time   32.3734

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.9014137E-04  (-0.1725219E-03)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.8217616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4246
  1.2454  1.2454  1.2541  1.2541  0.8405  0.8405  0.8238  0.6666  0.6666  0.5143
  0.5143  0.5693  0.4831  0.4831  0.3890  0.0774  0.0811  0.0892  0.1376  0.2696
  0.2696  0.1529  0.1674  0.1682  0.2610  0.2513  0.2513  0.2423  0.2423  0.1865
  0.2331  0.2164  0.2164  0.2040  0.2040  0.2034  0.2134  0.2134  0.2174

  free energy =  -0.197063539830E+04  energy without entropy=  -0.197085930957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4636: real time    0.1298
    SETDIJ:  cpu time    0.3318: real time    0.0816
     EDDAV:  cpu time   89.0116: real time   22.5822
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   89.8263: real time   22.7982

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.6638560E-04  (-0.4146230E-04)
 number of electron    3072.0000206 magnetization 
 augmentation part      927.8217616 magnetization 

  free energy =  -0.197063533192E+04  energy without entropy=  -0.197085896892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5956: real time    0.3989
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6426: real time    2.1621
    FORCOR:  cpu time    1.0523: real time    0.2625
    FORHAR:  cpu time    1.1397: real time    1.8440
    MIXING:  cpu time    0.1480: real time    0.0367
    OFIELD:  cpu time    0.0016: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.63533192 eV

  energy  without entropy=    -1970.85896892  energy(sigma->0) =    -1970.70987758
 
 d Force = 0.2407393E+00[ 0.113E+00, 0.368E+00]  d Energy = 0.2405787E+00 0.161E-03
 d Force = 0.4169848E+02[ 0.304E+02, 0.530E+02]  d Ewald  = 0.4169722E+02 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0647: real time    0.2747


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.635332  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.266132 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.2826: real time   10.8523
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.6781: real time    3.4208
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time  663.9929: real time  170.6104


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time    1.7453: real time    0.4382
    SETDIJ:  cpu time    1.4215: real time    0.3595
     EDDAV:  cpu time  121.6630: real time   30.7630
       DOS:  cpu time    0.7593: real time    0.2246
    CHARGE:  cpu time    1.5633: real time    0.3933
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  127.2002: real time   32.1907

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.2122059E+00  (-0.2037048E-01)
 number of electron    3071.9999662 magnetization 
 augmentation part      927.8191643 magnetization 

  free energy =  -0.197084760421E+04  energy without entropy=  -0.197107697801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4457: real time    0.1196
    SETDIJ:  cpu time    0.3331: real time    0.0841
     EDDAV:  cpu time  123.7562: real time   31.2792
       DOS:  cpu time    0.0102: real time    0.0044
    CHARGE:  cpu time    1.6281: real time    0.4042
    MIXING:  cpu time    0.1226: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  126.2954: real time   31.9221

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2058532E-01  (-0.2080836E-01)
 number of electron    3071.9999663 magnetization 
 augmentation part      927.8199024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4299
  1.3103  1.3103  1.0555  1.0555  0.8919  0.8919  0.7073  0.5331  0.5331  0.5766
  0.5766  0.5850  0.5850  0.3778  0.0808  0.0882  0.3093  0.1309  0.1509  0.2571
  0.2571  0.2558  0.2558  0.1630  0.1701  0.2406  0.2344  0.2287  0.2287  0.2030
  0.2030  0.1911  0.2146  0.2146  0.2000  0.2089

  free energy =  -0.197086818953E+04  energy without entropy=  -0.197109827012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4609: real time    0.1230
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time  123.3503: real time   31.1749
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6307: real time    0.4078
    MIXING:  cpu time    0.1270: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  125.9145: real time   31.8244

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7698025E-03  (-0.1530649E-02)
 number of electron    3071.9999662 magnetization 
 augmentation part      927.8315917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4295
  1.3214  1.3214  1.0614  1.0614  0.8863  0.8863  0.7331  0.5656  0.5656  0.5885
  0.5885  0.5794  0.5794  0.3934  0.3934  0.0811  0.0866  0.1326  0.2582  0.2582
  0.1470  0.1548  0.2634  0.2634  0.1628  0.1783  0.2416  0.2297  0.2297  0.2342
  0.2043  0.2043  0.1909  0.2179  0.2179  0.2002  0.2082

  free energy =  -0.197086741973E+04  energy without entropy=  -0.197109644190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4199: real time    0.1097
    SETDIJ:  cpu time    0.3315: real time    0.0834
     EDDAV:  cpu time  135.7818: real time   34.2841
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6254: real time    0.4064
    MIXING:  cpu time    0.1335: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  138.3095: real time   34.9215

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.1021025E-03  (-0.3549566E-03)
 number of electron    3071.9999662 magnetization 
 augmentation part      927.8325098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4320
  1.3304  1.3304  1.1143  1.1143  0.8154  0.8154  0.7645  0.7645  0.7400  0.5881
  0.5881  0.5107  0.5107  0.4822  0.3969  0.0807  0.0865  0.1050  0.2625  0.2625
  0.1367  0.2625  0.2625  0.1560  0.1627  0.2409  0.2364  0.2284  0.2284  0.2221
  0.2221  0.1836  0.2043  0.2043  0.1927  0.2037  0.2025  0.2025

  free energy =  -0.197086731763E+04  energy without entropy=  -0.197109691107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1063
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time  109.9408: real time   27.8142
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  110.6916: real time   28.0062

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.7063634E-04  (-0.8637974E-04)
 number of electron    3071.9999662 magnetization 
 augmentation part      927.8325098 magnetization 

  free energy =  -0.197086724699E+04  energy without entropy=  -0.197109665658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6152: real time    0.4038
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6494: real time    2.1635
    FORCOR:  cpu time    1.0592: real time    0.2656
    FORHAR:  cpu time    0.5963: real time    0.1518
    MIXING:  cpu time    0.1409: real time    0.0330
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.86724699 eV

  energy  without entropy=    -1971.09665658  energy(sigma->0) =    -1970.94371685
 
 d Force = 0.2326082E+00[ 0.104E+00, 0.361E+00]  d Energy = 0.2319151E+00 0.693E-03
 d Force = 0.4048317E+02[ 0.290E+02, 0.519E+02]  d Ewald  = 0.4048146E+02 0.171E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0452: real time    0.2671


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.867247  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.498047 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time   38.9257: real time   10.9396
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9645: real time    3.4925
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time  696.0580: real time  177.0039


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8810: real time    0.2219
    SETDIJ:  cpu time    0.7169: real time    0.1796
     EDDAV:  cpu time  134.7928: real time   34.0539
       DOS:  cpu time    0.5265: real time    0.2704
    CHARGE:  cpu time    1.8072: real time    0.4540
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  138.7740: real time   35.1923

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1975966E+00  (-0.2254148E-01)
 number of electron    3071.9999190 magnetization 
 augmentation part      927.8515372 magnetization 

  free energy =  -0.197106491422E+04  energy without entropy=  -0.197129894356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4051: real time    0.1069
    SETDIJ:  cpu time    0.3283: real time    0.0822
     EDDAV:  cpu time  126.9073: real time   32.0682
       DOS:  cpu time    0.0281: real time    0.0043
    CHARGE:  cpu time    1.6272: real time    0.4071
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  129.4460: real time   32.7062

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2176237E-01  (-0.2199902E-01)
 number of electron    3071.9999190 magnetization 
 augmentation part      927.8488878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4205
  1.2975  1.2975  1.0517  1.0517  1.0298  0.7598  0.7598  0.7218  0.5414  0.4906
  0.4906  0.4562  0.0828  0.0896  0.1063  0.3195  0.2859  0.2859  0.1368  0.2898
  0.1644  0.1644  0.2689  0.1858  0.2370  0.2370  0.2348  0.2069  0.2069  0.2197
  0.2197  0.2006  0.2044  0.2109  0.2109

  free energy =  -0.197108667660E+04  energy without entropy=  -0.197132093361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1067
    SETDIJ:  cpu time    0.3360: real time    0.0849
     EDDAV:  cpu time  130.1887: real time   32.8886
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6175: real time    0.4045
    MIXING:  cpu time    0.1230: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  132.6912: real time   33.5198

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.3584473E-03  (-0.1047288E-02)
 number of electron    3071.9999190 magnetization 
 augmentation part      927.8492492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4249
  1.3505  1.3505  1.1759  0.9962  0.9962  0.7814  0.7814  0.7622  0.6835  0.4836
  0.4836  0.4526  0.0819  0.0876  0.3291  0.1056  0.2776  0.2776  0.1322  0.2635
  0.2635  0.1649  0.1649  0.2655  0.2519  0.2365  0.1891  0.2243  0.2243  0.2075
  0.2075  0.2148  0.2148  0.2007  0.2061  0.2061

  free energy =  -0.197108631815E+04  energy without entropy=  -0.197132039453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4657: real time    0.1221
    SETDIJ:  cpu time    0.3259: real time    0.0817
     EDDAV:  cpu time  122.8690: real time   31.0627
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6307: real time    0.4078
    MIXING:  cpu time    0.1303: real time    0.0328
    --------------------------------------------
      LOOP:  cpu time  125.4389: real time   31.7114

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1186779E-03  (-0.1872710E-03)
 number of electron    3071.9999190 magnetization 
 augmentation part      927.8510939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4309
  1.4422  1.4422  1.2285  1.0036  1.0036  0.8107  0.8107  0.8213  0.6927  0.4837
  0.4837  0.4582  0.2967  0.2967  0.0822  0.0869  0.3307  0.1060  0.1323  0.2642
  0.2642  0.2642  0.2642  0.1647  0.1647  0.2359  0.2307  0.2307  0.2200  0.2200
  0.1891  0.2010  0.2010  0.2093  0.2001  0.2021  0.2054

  free energy =  -0.197108619947E+04  energy without entropy=  -0.197132036227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3944: real time    0.1050
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   90.9705: real time   23.0701
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   91.7082: real time   23.2611

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.6419537E-04  (-0.4440337E-04)
 number of electron    3071.9999190 magnetization 
 augmentation part      927.8510939 magnetization 

  free energy =  -0.197108613528E+04  energy without entropy=  -0.197132040678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5987: real time    0.3999
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6380: real time    2.1605
    FORCOR:  cpu time    1.0474: real time    0.2615
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1291: real time    0.0323
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.08613528 eV

  energy  without entropy=    -1971.32040678  energy(sigma->0) =    -1971.16422578
 
 d Force = 0.2184682E+00[ 0.889E-01, 0.348E+00]  d Energy = 0.2188883E+00-0.420E-03
 d Force = 0.3852738E+02[ 0.269E+02, 0.501E+02]  d Ewald  = 0.3852516E+02 0.223E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1055: real time    0.2888


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0144: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.086135  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.716935 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.3670: real time   10.8606
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.1088: real time    3.5283
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time  684.8885: real time  174.3960


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3795: real time    0.0967
    SETDIJ:  cpu time    0.8281: real time    0.2071
     EDDAV:  cpu time  132.1115: real time   33.4603
       DOS:  cpu time    0.5604: real time    0.1402
    CHARGE:  cpu time    1.7172: real time    0.4293
    MIXING:  cpu time    0.0485: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time  135.6475: real time   34.3465

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1789685E+00  (-0.2449355E-01)
 number of electron    3071.9998940 magnetization 
 augmentation part      927.8751614 magnetization 

  free energy =  -0.197126516802E+04  energy without entropy=  -0.197150281657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1086
    SETDIJ:  cpu time    0.3333: real time    0.0828
     EDDAV:  cpu time  125.1989: real time   31.6334
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6161: real time    0.4041
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  127.7128: real time   32.2677

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2171556E-01  (-0.2222754E-01)
 number of electron    3071.9998941 magnetization 
 augmentation part      927.8715188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4288
  1.3863  1.3863  1.3064  0.9996  0.9996  0.8188  0.8188  0.8202  0.6790  0.4831
  0.4831  0.5348  0.4625  0.3473  0.3473  0.0858  0.0826  0.1035  0.3186  0.1337
  0.2683  0.2683  0.2649  0.1560  0.2540  0.1763  0.1763  0.2339  0.2339  0.2332
  0.2239  0.1995  0.1995  0.2088  0.2088  0.2003  0.2096  0.2043  0.2056

  free energy =  -0.197128688358E+04  energy without entropy=  -0.197152413626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4042: real time    0.1085
    SETDIJ:  cpu time    0.3309: real time    0.0833
     EDDAV:  cpu time  138.8283: real time   35.0409
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6371: real time    0.4093
    MIXING:  cpu time    0.1501: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  141.3671: real time   35.6837

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.3058611E-03  (-0.9521069E-03)
 number of electron    3071.9998941 magnetization 
 augmentation part      927.8671837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4340
  1.4943  1.4496  1.0784  0.8562  0.8562  0.8412  0.7187  0.7187  0.5351  0.5351
  0.5448  0.4609  0.4048  0.4048  0.0827  0.1123  0.1338  0.2814  0.2814  0.2589
  0.2589  0.1592  0.2230  0.2230  0.1715  0.1793  0.2366  0.2221  0.2221  0.2189
  0.2140  0.1981  0.2044  0.2044  0.2062

  free energy =  -0.197128657772E+04  energy without entropy=  -0.197152416668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4116: real time    0.1070
    SETDIJ:  cpu time    0.3355: real time    0.0850
     EDDAV:  cpu time  122.8561: real time   31.0470
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6127: real time    0.4036
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.3564: real time   31.6777

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.7803086E-04  (-0.1591837E-03)
 number of electron    3071.9998941 magnetization 
 augmentation part      927.8656863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4322
  1.4946  1.4946  1.0750  0.8461  0.8461  0.8468  0.7200  0.7200  0.5490  0.5490
  0.4938  0.4938  0.4480  0.4480  0.0840  0.0955  0.1309  0.2859  0.2859  0.2706
  0.2706  0.1540  0.1673  0.2323  0.2323  0.2353  0.2353  0.1784  0.2247  0.2247
  0.1978  0.2100  0.2040  0.2040  0.2049  0.2049

  free energy =  -0.197128665575E+04  energy without entropy=  -0.197152409907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1044
    SETDIJ:  cpu time    0.3269: real time    0.0819
     EDDAV:  cpu time   95.1611: real time   24.1144
       DOS:  cpu time    0.0159: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   95.9141: real time   24.3056

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.9152188E-04  (-0.7589920E-04)
 number of electron    3071.9998941 magnetization 
 augmentation part      927.8656863 magnetization 

  free energy =  -0.197128656423E+04  energy without entropy=  -0.197152416717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6256: real time    0.4047
    FORLOC:  cpu time    0.5515: real time    0.1379
    FORNL :  cpu time    8.6773: real time    2.1698
    FORCOR:  cpu time    1.0443: real time    0.2613
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1253: real time    0.0313
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.28656423 eV

  energy  without entropy=    -1971.52416717  energy(sigma->0) =    -1971.36576521
 
 d Force = 0.1997551E+00[ 0.699E-01, 0.330E+00]  d Energy = 0.2004289E+00-0.674E-03
 d Force = 0.3593753E+02[ 0.242E+02, 0.476E+02]  d Ewald  = 0.3593473E+02 0.281E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0559: real time    0.2719


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0409: real time    0.0140

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.286564  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.917364 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.2561: real time   10.8905
    FEWALD:  cpu time    0.1505: real time    0.0383
    ORTHCH:  cpu time   13.9763: real time    3.4956
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time  693.0658: real time  176.4007


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0132: real time    0.2552
    SETDIJ:  cpu time    1.1576: real time    0.2900
     EDDAV:  cpu time  132.2837: real time   33.4456
       DOS:  cpu time    0.4951: real time    0.1239
    CHARGE:  cpu time    1.5634: real time    0.3909
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  136.5623: real time   34.5180

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1577219E+00  (-0.2309905E-01)
 number of electron    3071.9998936 magnetization 
 augmentation part      927.8778640 magnetization 

  free energy =  -0.197144437760E+04  energy without entropy=  -0.197168436259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4047: real time    0.1057
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  127.2880: real time   32.1545
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6307: real time    0.4078
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  129.8002: real time   32.7874

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2340083E-01  (-0.2211972E-01)
 number of electron    3071.9998935 magnetization 
 augmentation part      927.8710498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4308
  1.5176  1.5176  1.0443  0.8968  0.8968  0.8679  0.7291  0.7291  0.5489  0.5489
  0.5886  0.5886  0.4785  0.4785  0.0817  0.1019  0.2866  0.2866  0.1163  0.2769
  0.2769  0.2502  0.2502  0.1563  0.1563  0.2336  0.2336  0.1773  0.1773  0.2253
  0.2253  0.1884  0.2045  0.2045  0.2059  0.2081  0.2076  0.2076

  free energy =  -0.197146777843E+04  energy without entropy=  -0.197170727820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4184: real time    0.1095
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  126.5228: real time   31.9617
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6174: real time    0.4045
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.0405: real time   32.5963

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3123760E-02  (-0.2295337E-02)
 number of electron    3071.9998936 magnetization 
 augmentation part      927.8783004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4344
  1.6110  1.5387  1.0220  0.9021  0.9021  0.9235  0.7268  0.7268  0.5719  0.5719
  0.5248  0.5248  0.5270  0.4782  0.4782  0.0812  0.3355  0.1038  0.1100  0.1467
  0.1538  0.2758  0.2758  0.1693  0.2382  0.2382  0.2424  0.2424  0.2472  0.1811
  0.1876  0.2212  0.2097  0.2097  0.2013  0.2117  0.2117  0.2118  0.2068

  free energy =  -0.197146465467E+04  energy without entropy=  -0.197170468735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4071: real time    0.1061
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  135.5590: real time   34.2301
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6257: real time    0.4065
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  138.0846: real time   34.8660

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.8533348E-04  (-0.2989210E-03)
 number of electron    3071.9998936 magnetization 
 augmentation part      927.8768532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4212
  1.5341  1.4059  0.9200  0.9200  0.8735  0.6837  0.6837  0.6154  0.6154  0.5272
  0.5272  0.5483  0.3544  0.3544  0.0861  0.3195  0.1124  0.1124  0.2823  0.1508
  0.1508  0.1664  0.2405  0.2405  0.2399  0.2399  0.1792  0.2202  0.2202  0.2215
  0.2035  0.2035  0.1955  0.1955  0.1973

  free energy =  -0.197146474000E+04  energy without entropy=  -0.197170474548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4174: real time    0.1103
    SETDIJ:  cpu time    0.3317: real time    0.0837
     EDDAV:  cpu time  109.0514: real time   27.5949
       DOS:  cpu time    0.0160: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  109.8268: real time   27.7935

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.3391161E-04  (-0.9227938E-04)
 number of electron    3071.9998936 magnetization 
 augmentation part      927.8768532 magnetization 

  free energy =  -0.197146470609E+04  energy without entropy=  -0.197170463194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6020: real time    0.4007
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6377: real time    2.1603
    FORCOR:  cpu time    1.0471: real time    0.2615
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1214: real time    0.0304
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.46470609 eV

  energy  without entropy=    -1971.70463194  energy(sigma->0) =    -1971.54468137
 
 d Force = 0.1774744E+00[ 0.471E-01, 0.308E+00]  d Energy = 0.1781419E+00-0.667E-03
 d Force = 0.3283477E+02[ 0.211E+02, 0.446E+02]  d Ewald  = 0.3283136E+02 0.341E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0478: real time    0.2695


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.464706  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.095506 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.7163: real time   10.8995
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.0922: real time    3.5242
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  710.7329: real time  180.6548


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1732: real time    0.2949
    SETDIJ:  cpu time    1.2990: real time    0.3279
     EDDAV:  cpu time  127.2212: real time   32.1897
       DOS:  cpu time    0.3292: real time    0.0834
    CHARGE:  cpu time    1.5808: real time    0.3943
    MIXING:  cpu time    0.0456: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  131.6534: real time   33.3028

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1337331E+00  (-0.2004214E-01)
 number of electron    3071.9999041 magnetization 
 augmentation part      927.8803906 magnetization 

  free energy =  -0.197159847307E+04  energy without entropy=  -0.197183980339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3991: real time    0.1042
    SETDIJ:  cpu time    0.3368: real time    0.0850
     EDDAV:  cpu time  125.5096: real time   31.7105
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6277: real time    0.4070
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  128.0169: real time   32.3427

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1951086E-01  (-0.2004490E-01)
 number of electron    3071.9999041 magnetization 
 augmentation part      927.8778853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4166
  1.5252  1.4183  0.9370  0.9370  0.8849  0.7083  0.7083  0.6161  0.6161  0.5683
  0.5200  0.5200  0.4212  0.4212  0.0857  0.2979  0.2979  0.1077  0.1077  0.1407
  0.1565  0.1565  0.1724  0.2564  0.2381  0.2381  0.2418  0.2418  0.1841  0.2248
  0.2248  0.1977  0.1977  0.2062  0.2062  0.2182  0.2121

  free energy =  -0.197161798393E+04  energy without entropy=  -0.197185857558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1048
    SETDIJ:  cpu time    0.3484: real time    0.0892
     EDDAV:  cpu time  121.8684: real time   30.8010
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6323: real time    0.4083
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  124.4020: real time   31.4409

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3965159E-03  (-0.9121960E-03)
 number of electron    3071.9999041 magnetization 
 augmentation part      927.8780852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4216
  1.5108  1.4106  0.9636  0.9636  0.8797  0.6933  0.6933  0.7140  0.7140  0.5915
  0.5071  0.5071  0.5111  0.5111  0.0853  0.3027  0.3027  0.1073  0.1073  0.1451
  0.1451  0.1449  0.2699  0.2401  0.2401  0.1729  0.2428  0.2428  0.1849  0.2313
  0.2244  0.2244  0.1970  0.1970  0.2050  0.2050  0.2161  0.2161

  free energy =  -0.197161758742E+04  energy without entropy=  -0.197185898728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4004: real time    0.1043
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  122.9030: real time   31.0615
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6175: real time    0.4044
    MIXING:  cpu time    0.1382: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  125.4030: real time   31.6910

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2635241E-04  (-0.1212480E-03)
 number of electron    3071.9999041 magnetization 
 augmentation part      927.8795259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4233
  1.5058  1.4137  1.0259  1.0259  0.8617  0.7029  0.7029  0.7528  0.7528  0.5738
  0.5172  0.5172  0.5251  0.5251  0.0843  0.3043  0.3043  0.1061  0.1061  0.1466
  0.1466  0.1452  0.2561  0.2561  0.2637  0.1734  0.2395  0.2395  0.2408  0.2240
  0.2240  0.2332  0.1869  0.1971  0.1971  0.1987  0.2045  0.2150  0.2150

  free energy =  -0.197161761377E+04  energy without entropy=  -0.197185899567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4034: real time    0.1051
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time   82.7595: real time   21.0156
       DOS:  cpu time    0.1086: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time   83.5991: real time   21.2376

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3297470E-04  (-0.2741565E-04)
 number of electron    3071.9999041 magnetization 
 augmentation part      927.8795259 magnetization 

  free energy =  -0.197161758080E+04  energy without entropy=  -0.197185891435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5982: real time    0.3996
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6261: real time    2.1574
    FORCOR:  cpu time    1.0512: real time    0.2636
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1459: real time    0.0365
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.61758080 eV

  energy  without entropy=    -1971.85891435  energy(sigma->0) =    -1971.69802531
 
 d Force = 0.1524535E+00[ 0.222E-01, 0.283E+00]  d Energy = 0.1528747E+00-0.421E-03
 d Force = 0.2934605E+02[ 0.175E+02, 0.412E+02]  d Ewald  = 0.2934217E+02 0.388E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0441: real time    0.2677


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0220: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.617581  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.248381 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.6339: real time   10.9636
    FEWALD:  cpu time    0.1463: real time    0.0379
    ORTHCH:  cpu time   13.6771: real time    3.4197
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  659.9681: real time  168.0629


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7178: real time    0.1812
    SETDIJ:  cpu time    1.1480: real time    0.2874
     EDDAV:  cpu time  135.8577: real time   34.3267
       DOS:  cpu time    0.7226: real time    0.1879
    CHARGE:  cpu time    1.5581: real time    0.3919
    MIXING:  cpu time    0.0456: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  140.0524: real time   35.3872

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1073009E+00  (-0.2133961E-01)
 number of electron    3071.9999319 magnetization 
 augmentation part      927.8835330 magnetization 

  free energy =  -0.197172491463E+04  energy without entropy=  -0.197196656657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3933: real time    0.1050
    SETDIJ:  cpu time    0.3361: real time    0.0850
     EDDAV:  cpu time  126.8996: real time   32.0617
       DOS:  cpu time    0.1025: real time    0.0328
    CHARGE:  cpu time    1.6171: real time    0.4043
    MIXING:  cpu time    0.1248: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.4738: real time   32.7202

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2108225E-01  (-0.2028628E-01)
 number of electron    3071.9999320 magnetization 
 augmentation part      927.8810206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4299
  1.6501  1.2671  1.1656  1.1656  0.7810  0.7810  0.7108  0.7108  0.6250  0.5182
  0.5182  0.5362  0.3354  0.3354  0.0886  0.3183  0.1052  0.1179  0.1466  0.1539
  0.1539  0.1732  0.2529  0.2390  0.2390  0.2430  0.2430  0.1904  0.2259  0.2259
  0.1998  0.2058  0.2058  0.2143  0.2164  0.2164

  free energy =  -0.197174599687E+04  energy without entropy=  -0.197198808077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4304: real time    0.1147
    SETDIJ:  cpu time    0.3304: real time    0.0832
     EDDAV:  cpu time  126.4719: real time   31.9638
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6192: real time    0.4053
    MIXING:  cpu time    0.1280: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  128.9971: real time   32.6034

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1874649E-02  (-0.1737877E-02)
 number of electron    3071.9999320 magnetization 
 augmentation part      927.8814569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4294
  1.6660  1.2751  1.1604  1.1604  0.7820  0.7820  0.7178  0.7178  0.6286  0.5313
  0.5313  0.5454  0.4109  0.3496  0.3339  0.0868  0.1123  0.1123  0.2864  0.1395
  0.1395  0.1433  0.1784  0.2546  0.2360  0.2360  0.2387  0.2387  0.2247  0.2247
  0.1909  0.1954  0.2038  0.2053  0.2171  0.2150  0.2155

  free energy =  -0.197174412223E+04  energy without entropy=  -0.197198624597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4178: real time    0.1091
    SETDIJ:  cpu time    0.3243: real time    0.0814
     EDDAV:  cpu time  135.4779: real time   34.2082
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6265: real time    0.4067
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  137.9962: real time   34.8429

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.2796587E-05  (-0.2617401E-03)
 number of electron    3071.9999320 magnetization 
 augmentation part      927.8831486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4325
  1.6860  1.3032  1.1919  1.1919  0.7870  0.7870  0.7170  0.7170  0.5883  0.5883
  0.6302  0.5937  0.5078  0.3267  0.3267  0.0835  0.1052  0.2903  0.1210  0.1399
  0.1399  0.1353  0.2612  0.1714  0.2347  0.2347  0.1838  0.2336  0.2336  0.2330
  0.2330  0.1954  0.2178  0.2158  0.2158  0.2043  0.2043  0.2046

  free energy =  -0.197174412502E+04  energy without entropy=  -0.197198590225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4055: real time    0.1062
    SETDIJ:  cpu time    0.3368: real time    0.0852
     EDDAV:  cpu time   93.2998: real time   23.6583
       DOS:  cpu time    0.0159: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   94.0561: real time   23.8537

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.5851110E-04  (-0.5037351E-04)
 number of electron    3071.9999320 magnetization 
 augmentation part      927.8831486 magnetization 

  free energy =  -0.197174406651E+04  energy without entropy=  -0.197198601477E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6060: real time    0.4014
    FORLOC:  cpu time    0.5481: real time    0.1370
    FORNL :  cpu time    8.6350: real time    2.1592
    FORCOR:  cpu time    1.0435: real time    0.2611
    FORHAR:  cpu time    0.6081: real time    0.1521
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.74406651 eV

  energy  without entropy=    -1971.98601477  energy(sigma->0) =    -1971.82471593
 
 d Force = 0.1262913E+00[-0.342E-02, 0.256E+00]  d Energy = 0.1264857E+00-0.194E-03
 d Force = 0.2558918E+02[ 0.138E+02, 0.374E+02]  d Ewald  = 0.2558479E+02 0.439E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2569: real time    0.6540


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0237: real time    0.0109

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.744067  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.374866 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.2929: real time   11.1527
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   13.8808: real time    3.4709
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  697.6779: real time  178.1163


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2373: real time    0.3236
    SETDIJ:  cpu time    0.3334: real time    0.0837
     EDDAV:  cpu time  137.9944: real time   34.9142
       DOS:  cpu time    0.3054: real time    0.1321
    CHARGE:  cpu time    1.6042: real time    0.4034
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  141.5251: real time   35.8697

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.7937162E-01  (-0.2402124E-01)
 number of electron    3071.9999741 magnetization 
 augmentation part      927.8831908 magnetization 

  free energy =  -0.197182349664E+04  energy without entropy=  -0.197206614391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4036: real time    0.1057
    SETDIJ:  cpu time    0.3348: real time    0.0846
     EDDAV:  cpu time  127.0849: real time   32.1059
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6200: real time    0.4051
    MIXING:  cpu time    0.1501: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.6100: real time   32.7429

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2021619E-01  (-0.2087964E-01)
 number of electron    3071.9999741 magnetization 
 augmentation part      927.8726257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4250
  1.3471  1.3471  1.3269  0.8497  0.8497  0.6593  0.6593  0.6261  0.6261  0.6519
  0.5347  0.5347  0.3509  0.3346  0.1089  0.1180  0.1180  0.1398  0.1571  0.1571
  0.2768  0.2479  0.2479  0.2589  0.1794  0.2360  0.2360  0.2285  0.2285  0.1914
  0.1947  0.2183  0.2183  0.2050  0.2104

  free energy =  -0.197184371283E+04  energy without entropy=  -0.197208540972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4003: real time    0.1044
    SETDIJ:  cpu time    0.3292: real time    0.0828
     EDDAV:  cpu time  137.3865: real time   34.6815
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6310: real time    0.4078
    MIXING:  cpu time    0.1227: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  139.8865: real time   35.3116

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.7607363E-04  (-0.9103963E-03)
 number of electron    3071.9999741 magnetization 
 augmentation part      927.8731140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  1.3554  1.3031  1.3031  0.9029  0.9029  0.6525  0.6525  0.6616  0.6616  0.6642
  0.6642  0.5716  0.3659  0.3659  0.1086  0.1180  0.1180  0.2842  0.2842  0.1385
  0.1570  0.1570  0.2537  0.2537  0.1710  0.2365  0.2365  0.2281  0.2281  0.2228
  0.2190  0.2190  0.2049  0.1936  0.1948  0.2013

  free energy =  -0.197184363676E+04  energy without entropy=  -0.197208570629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1064
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  122.8527: real time   31.0559
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6223: real time    0.4058
    MIXING:  cpu time    0.1277: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  125.3429: real time   31.6860

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1310767E-04  (-0.1796175E-03)
 number of electron    3071.9999741 magnetization 
 augmentation part      927.8728418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4279
  1.3955  1.2125  1.0624  1.0624  0.9545  0.9545  0.7442  0.6322  0.6322  0.6189
  0.6189  0.5691  0.3613  0.3613  0.0984  0.1181  0.1181  0.1353  0.2707  0.2707
  0.2757  0.2757  0.1582  0.1582  0.2328  0.2328  0.1804  0.1804  0.2352  0.2352
  0.2178  0.2178  0.1955  0.1991  0.2052  0.2155  0.2249

  free energy =  -0.197184362365E+04  energy without entropy=  -0.197208625242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4052: real time    0.1060
    SETDIJ:  cpu time    0.3321: real time    0.0837
     EDDAV:  cpu time   96.1999: real time   24.3770
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6397: real time    0.4089
    MIXING:  cpu time    0.1319: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time   98.7243: real time   25.0126

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1067848E-03  (-0.6709485E-04)
 number of electron    3071.9999741 magnetization 
 augmentation part      927.8722396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4391
  1.4303  1.2861  1.2861  1.0178  1.0178  0.8890  0.8890  0.6632  0.6632  0.6632
  0.5274  0.4994  0.4519  0.4519  0.3583  0.0956  0.1133  0.1133  0.2920  0.2920
  0.1343  0.1473  0.1473  0.2547  0.2547  0.2377  0.2377  0.1770  0.1770  0.2273
  0.2273  0.2203  0.2203  0.1936  0.1990  0.2049  0.2082  0.2147

  free energy =  -0.197184351687E+04  energy without entropy=  -0.197208529989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3976: real time    0.1033
    SETDIJ:  cpu time    0.3382: real time    0.0856
     EDDAV:  cpu time   85.4277: real time   21.6861
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   86.1816: real time   21.8796

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.9217823E-05  (-0.3000176E-04)
 number of electron    3071.9999741 magnetization 
 augmentation part      927.8722396 magnetization 

  free energy =  -0.197184352608E+04  energy without entropy=  -0.197208567100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6030: real time    0.4008
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6698: real time    2.1684
    FORCOR:  cpu time    1.0465: real time    0.2614
    FORHAR:  cpu time    0.6015: real time    0.1519
    MIXING:  cpu time    0.1287: real time    0.0327
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.84352608 eV

  energy  without entropy=    -1972.08567100  energy(sigma->0) =    -1971.92424106
 
 d Force = 0.9898680E-01[-0.312E-01, 0.229E+00]  d Energy = 0.9945957E-01-0.473E-03
 d Force = 0.2169527E+02[ 0.988E+01, 0.335E+02]  d Ewald  = 0.2169047E+02 0.480E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0420: real time    0.2650


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0360: real time    0.0123

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.843526  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.474326 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.5493: real time   10.8881
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.6815: real time    3.4212
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  788.2060: real time  200.5073


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3794: real time    0.0966
    SETDIJ:  cpu time    1.2352: real time    0.3089
     EDDAV:  cpu time  139.6503: real time   35.2970
       DOS:  cpu time    0.5121: real time    0.1281
    CHARGE:  cpu time    1.5900: real time    0.3975
    MIXING:  cpu time    0.0473: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  143.4146: real time   36.2408

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.5074201E-01  (-0.2521340E-01)
 number of electron    3071.9999871 magnetization 
 augmentation part      927.8496585 magnetization 

  free energy =  -0.197189425888E+04  energy without entropy=  -0.197213522710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3953: real time    0.1051
    SETDIJ:  cpu time    0.3338: real time    0.0820
     EDDAV:  cpu time  125.3351: real time   31.6738
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6226: real time    0.4057
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  127.8557: real time   32.3084

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2276956E-01  (-0.2306663E-01)
 number of electron    3071.9999871 magnetization 
 augmentation part      927.8461697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4516
  1.6055  1.1259  1.1259  1.2105  1.1172  1.1172  0.6212  0.6212  0.6031  0.6031
  0.5437  0.5437  0.4035  0.3143  0.3143  0.1022  0.1122  0.1259  0.1597  0.1597
  0.2579  0.2579  0.2380  0.2380  0.2362  0.2362  0.1724  0.2259  0.1926  0.1926
  0.2114  0.2114  0.1969  0.1998  0.2091

  free energy =  -0.197191702844E+04  energy without entropy=  -0.197216004270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3965: real time    0.1039
    SETDIJ:  cpu time    0.3292: real time    0.0827
     EDDAV:  cpu time  127.4568: real time   32.2016
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6356: real time    0.4089
    MIXING:  cpu time    0.1241: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.9589: real time   32.8324

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.4175027E-03  (-0.1301626E-02)
 number of electron    3071.9999871 magnetization 
 augmentation part      927.8477969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4505
  1.6406  1.1147  1.1147  1.1525  1.1525  1.1945  0.6574  0.6574  0.6240  0.6240
  0.5270  0.5270  0.4137  0.3811  0.1007  0.1125  0.1261  0.1523  0.1523  0.2774
  0.2630  0.2630  0.1785  0.1785  0.2441  0.2441  0.2384  0.2310  0.2310  0.1963
  0.1963  0.2146  0.2146  0.2024  0.2102  0.2089

  free energy =  -0.197191661093E+04  energy without entropy=  -0.197215771158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3926: real time    0.1049
    SETDIJ:  cpu time    0.3368: real time    0.0853
     EDDAV:  cpu time  127.3617: real time   32.1809
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6183: real time    0.4047
    MIXING:  cpu time    0.1282: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  129.8544: real time   32.8121

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.8927088E-04  (-0.2953337E-03)
 number of electron    3071.9999871 magnetization 
 augmentation part      927.8469519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4475
  1.6414  1.1366  1.1366  1.2091  1.1343  1.1343  0.7163  0.7163  0.6480  0.6480
  0.5146  0.5146  0.4255  0.4021  0.0834  0.1095  0.1095  0.1315  0.2663  0.2663
  0.2695  0.1631  0.1631  0.2459  0.2459  0.2383  0.2268  0.2268  0.1777  0.1859
  0.2209  0.2209  0.1995  0.1995  0.2116  0.2082  0.2082

  free energy =  -0.197191652166E+04  energy without entropy=  -0.197215819741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1052
    SETDIJ:  cpu time    0.3262: real time    0.0818
     EDDAV:  cpu time  100.2284: real time   25.3849
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6290: real time    0.4073
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  102.7354: real time   26.0165

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1327784E-03  (-0.9072372E-04)
 number of electron    3071.9999871 magnetization 
 augmentation part      927.8492364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4449
  1.6329  1.2518  1.1567  1.1567  1.0563  0.9711  0.9711  0.7339  0.6384  0.6384
  0.5046  0.5046  0.4267  0.4267  0.0781  0.1066  0.1066  0.2962  0.1341  0.2632
  0.2632  0.1530  0.1530  0.2555  0.2555  0.2462  0.2462  0.1809  0.1871  0.1871
  0.2328  0.2328  0.2001  0.2168  0.2168  0.2064  0.2064  0.2121

  free energy =  -0.197191638888E+04  energy without entropy=  -0.197215814194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4893: real time    0.1383
    SETDIJ:  cpu time    0.3313: real time    0.0834
     EDDAV:  cpu time   75.1036: real time   19.1099
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   75.9417: real time   19.3360

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.3288704E-04  (-0.1858294E-04)
 number of electron    3071.9999871 magnetization 
 augmentation part      927.8492364 magnetization 

  free energy =  -0.197191635600E+04  energy without entropy=  -0.197215806574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6060: real time    0.4016
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6194: real time    2.1558
    FORCOR:  cpu time    1.0463: real time    0.2612
    FORHAR:  cpu time    0.6069: real time    0.1517
    MIXING:  cpu time    0.1342: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.91635600 eV

  energy  without entropy=    -1972.15806574  energy(sigma->0) =    -1971.99692591
 
 d Force = 0.7238716E-01[-0.559E-01, 0.201E+00]  d Energy = 0.7282991E-01-0.443E-03
 d Force = 0.1777712E+02[ 0.599E+01, 0.296E+02]  d Ewald  = 0.1777204E+02 0.508E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0468: real time    0.2685


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.916356  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.547156 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4443: real time   10.9306
    FEWALD:  cpu time    0.1511: real time    0.0383
    ORTHCH:  cpu time   14.0348: real time    3.5113
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  776.5171: real time  197.5804


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0683: real time    0.2688
    SETDIJ:  cpu time    1.5194: real time    0.3829
     EDDAV:  cpu time  125.5381: real time   31.7559
       DOS:  cpu time    0.3526: real time    0.0883
    CHARGE:  cpu time    1.5789: real time    0.3948
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  130.1077: real time   32.9033

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2696690E-01  (-0.2055190E-01)
 number of electron    3071.9999538 magnetization 
 augmentation part      927.8212346 magnetization 

  free energy =  -0.197194335578E+04  energy without entropy=  -0.197218540567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3974: real time    0.1040
    SETDIJ:  cpu time    0.3364: real time    0.0850
     EDDAV:  cpu time  125.2977: real time   31.6607
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6167: real time    0.4042
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  127.8145: real time   32.2956

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2046350E-01  (-0.2072278E-01)
 number of electron    3071.9999539 magnetization 
 augmentation part      927.8316732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4484
  1.7088  1.1693  1.1693  1.0902  1.0902  0.9122  0.9122  0.5621  0.5621  0.6331
  0.6331  0.4063  0.4063  0.0759  0.1028  0.2871  0.2871  0.1174  0.2671  0.2671
  0.1408  0.1609  0.1609  0.2492  0.2348  0.2348  0.1758  0.2384  0.1890  0.2166
  0.2166  0.1987  0.1987  0.2105  0.2087

  free energy =  -0.197196381928E+04  energy without entropy=  -0.197220511032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4080: real time    0.1067
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  126.3721: real time   31.9355
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6334: real time    0.4084
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  128.8815: real time   32.5678

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1236730E-03  (-0.7618313E-03)
 number of electron    3071.9999539 magnetization 
 augmentation part      927.8350558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4468
  1.7040  1.1695  1.1695  1.0896  1.0896  0.8691  0.8691  0.7380  0.5743  0.5743
  0.6080  0.5208  0.4032  0.0759  0.3062  0.3062  0.1016  0.1120  0.2817  0.2817
  0.1384  0.1583  0.1583  0.2423  0.2423  0.2499  0.1735  0.1836  0.2392  0.1937
  0.2040  0.2040  0.2174  0.2174  0.2130  0.2039

  free energy =  -0.197196369561E+04  energy without entropy=  -0.197220567736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1048
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  124.7149: real time   31.5124
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6264: real time    0.4050
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.2140: real time   32.1405

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3122835E-04  (-0.1339619E-03)
 number of electron    3071.9999538 magnetization 
 augmentation part      927.8354942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4496
  1.7084  1.1729  1.1729  1.1055  1.1055  0.8951  0.8951  0.9017  0.5849  0.5849
  0.5765  0.5765  0.3653  0.3452  0.3452  0.0757  0.1015  0.1100  0.2799  0.2698
  0.2698  0.1381  0.1545  0.1545  0.1614  0.2487  0.2389  0.2389  0.1829  0.1905
  0.2296  0.2050  0.2050  0.2157  0.2157  0.2129  0.2022

  free energy =  -0.197196366438E+04  energy without entropy=  -0.197220521089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3929: real time    0.1043
    SETDIJ:  cpu time    0.3316: real time    0.0834
     EDDAV:  cpu time   80.3151: real time   20.4065
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.0565: real time   20.5986

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4824292E-04  (-0.2443700E-04)
 number of electron    3071.9999538 magnetization 
 augmentation part      927.8354942 magnetization 

  free energy =  -0.197196361614E+04  energy without entropy=  -0.197220543582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6151: real time    0.4038
    FORLOC:  cpu time    0.5386: real time    0.1372
    FORNL :  cpu time    8.6467: real time    2.1602
    FORCOR:  cpu time    1.0571: real time    0.2647
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1305: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.96361614 eV

  energy  without entropy=    -1972.20543582  energy(sigma->0) =    -1972.04422270
 
 d Force = 0.4705778E-01[-0.816E-01, 0.176E+00]  d Energy = 0.4726014E-01-0.202E-03
 d Force = 0.1394681E+02[ 0.221E+01, 0.257E+02]  d Ewald  = 0.1394155E+02 0.526E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0546: real time    0.2712


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0208: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.963616  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.594416 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4523: real time   10.8854
    FEWALD:  cpu time    0.1929: real time    0.0523
    ORTHCH:  cpu time   14.0654: real time    3.5183
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  662.2722: real time  168.6013


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3681: real time    0.0950
    SETDIJ:  cpu time    1.4989: real time    0.3745
     EDDAV:  cpu time  122.2255: real time   30.8989
       DOS:  cpu time    0.7448: real time    0.2101
    CHARGE:  cpu time    1.5479: real time    0.3893
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  126.4349: real time   31.9804

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.4370191E-02  (-0.1931893E-01)
 number of electron    3071.9999177 magnetization 
 augmentation part      927.8315337 magnetization 

  free energy =  -0.197196803457E+04  energy without entropy=  -0.197220950364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4114: real time    0.1075
    SETDIJ:  cpu time    0.3284: real time    0.0823
     EDDAV:  cpu time  125.1328: real time   31.6260
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.1388: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  127.6597: real time   32.2626

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1823880E-01  (-0.1874186E-01)
 number of electron    3071.9999177 magnetization 
 augmentation part      927.8225098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4560
  1.7022  1.1958  1.1958  1.1161  1.1161  0.9904  0.9904  0.9035  0.6209  0.6209
  0.5952  0.5412  0.5412  0.4308  0.3607  0.0772  0.1013  0.1103  0.2916  0.2916
  0.2831  0.1352  0.2609  0.2609  0.1533  0.1533  0.1608  0.1822  0.2481  0.2413
  0.2331  0.2331  0.1922  0.2156  0.2156  0.2040  0.2040  0.2122  0.2017

  free energy =  -0.197198627337E+04  energy without entropy=  -0.197222855123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1050
    SETDIJ:  cpu time    0.3269: real time    0.0820
     EDDAV:  cpu time  128.5654: real time   32.4750
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6149: real time    0.4038
    MIXING:  cpu time    0.1497: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  131.0764: real time   33.1076

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.8201087E-04  (-0.5157488E-03)
 number of electron    3071.9999177 magnetization 
 augmentation part      927.8186982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4461
  1.8454  1.1854  1.1854  0.8950  0.8324  0.8324  0.8202  0.8202  0.6112  0.6112
  0.5219  0.5219  0.3486  0.3486  0.0802  0.1089  0.1270  0.2903  0.1390  0.2696
  0.2696  0.1551  0.1733  0.2541  0.2469  0.2355  0.2355  0.1873  0.1914  0.2162
  0.2162  0.2024  0.2024  0.2163  0.2152

  free energy =  -0.197198635539E+04  energy without entropy=  -0.197222812066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4027: real time    0.1050
    SETDIJ:  cpu time    0.3260: real time    0.0817
     EDDAV:  cpu time  105.1193: real time   26.6098
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  105.8650: real time   26.8007

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.3912393E-04  (-0.8021801E-04)
 number of electron    3071.9999177 magnetization 
 augmentation part      927.8186982 magnetization 

  free energy =  -0.197198639451E+04  energy without entropy=  -0.197222891279E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6133: real time    0.4037
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6237: real time    2.1570
    FORCOR:  cpu time    1.0576: real time    0.2651
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1214: real time    0.0304
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.98639451 eV

  energy  without entropy=    -1972.22891279  energy(sigma->0) =    -1972.06723394
 
 d Force = 0.2277807E-01[-0.105E+00, 0.150E+00]  d Energy = 0.2277837E-01-0.303E-06
 d Force = 0.1030077E+02[-0.136E+01, 0.220E+02]  d Ewald  = 0.1029541E+02 0.536E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0352: real time    0.2649


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0351: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.986395  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.617194 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2821: real time   10.9005
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.0318: real time    3.5193
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  557.6264: real time  142.1635


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7703: real time    0.1993
    SETDIJ:  cpu time    1.3497: real time    0.3376
     EDDAV:  cpu time  119.6448: real time   30.2719
       DOS:  cpu time    0.2906: real time    0.0951
    CHARGE:  cpu time    1.7152: real time    0.4311
    MIXING:  cpu time    0.0457: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  123.8184: real time   31.3470

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1533207E-01  (-0.1763558E-01)
 number of electron    3071.9999187 magnetization 
 augmentation part      927.7971644 magnetization 

  free energy =  -0.197197102331E+04  energy without entropy=  -0.197221338212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4074: real time    0.1066
    SETDIJ:  cpu time    0.3378: real time    0.0856
     EDDAV:  cpu time  126.9724: real time   32.0825
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6344: real time    0.4087
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.4980: real time   32.7200

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1904860E-01  (-0.1855175E-01)
 number of electron    3071.9999188 magnetization 
 augmentation part      927.7925868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4367
  1.8467  1.1998  1.1998  0.9534  0.8837  0.8837  0.7758  0.7758  0.6100  0.6100
  0.5119  0.5119  0.3638  0.3188  0.3188  0.0808  0.1108  0.1256  0.1256  0.2781
  0.2781  0.1571  0.1702  0.1722  0.2528  0.2528  0.2543  0.2380  0.2292  0.2292
  0.2180  0.2180  0.1930  0.2005  0.2005  0.2023  0.2078

  free energy =  -0.197199007191E+04  energy without entropy=  -0.197223339014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3888: real time    0.1027
    SETDIJ:  cpu time    0.3330: real time    0.0827
     EDDAV:  cpu time  123.6212: real time   31.2391
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6288: real time    0.4073
    MIXING:  cpu time    0.1319: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  126.1211: real time   31.8692

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1704538E-02  (-0.1546624E-02)
 number of electron    3071.9999187 magnetization 
 augmentation part      927.7955259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4382
  1.8463  1.1986  1.1986  0.9694  0.9207  0.9207  0.7604  0.7604  0.5544  0.5544
  0.5798  0.5798  0.4358  0.4358  0.0817  0.1041  0.1041  0.3265  0.1296  0.3001
  0.2765  0.2765  0.1518  0.1717  0.1717  0.2510  0.2510  0.2335  0.2335  0.2205
  0.2205  0.2201  0.2201  0.1930  0.1948  0.2013  0.2013  0.2031

  free energy =  -0.197198836737E+04  energy without entropy=  -0.197223069017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4044: real time    0.1057
    SETDIJ:  cpu time    0.3285: real time    0.0824
     EDDAV:  cpu time  134.6123: real time   33.9891
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6344: real time    0.4087
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  137.1336: real time   34.6245

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.6914110E-04  (-0.2100489E-03)
 number of electron    3071.9999187 magnetization 
 augmentation part      927.7947260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4398
  1.8511  1.2032  1.2032  0.9702  0.9702  0.9721  0.6489  0.6489  0.7126  0.7102
  0.7102  0.5025  0.5025  0.4248  0.0823  0.1044  0.1044  0.3119  0.3119  0.1223
  0.2760  0.2760  0.1554  0.1554  0.1715  0.2528  0.2528  0.2217  0.2217  0.2351
  0.2351  0.1857  0.2198  0.2198  0.1929  0.2021  0.2021  0.2020  0.2080

  free energy =  -0.197198843651E+04  energy without entropy=  -0.197223074425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3995: real time    0.1059
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time   86.5413: real time   21.9620
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   87.2845: real time   22.1541

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.5007838E-04  (-0.4465658E-04)
 number of electron    3071.9999187 magnetization 
 augmentation part      927.7947260 magnetization 

  free energy =  -0.197198838643E+04  energy without entropy=  -0.197223094649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6146: real time    0.4037
    FORLOC:  cpu time    0.5520: real time    0.1382
    FORNL :  cpu time    8.6622: real time    2.1662
    FORCOR:  cpu time    1.0468: real time    0.2620
    FORHAR:  cpu time    0.6081: real time    0.1521
    MIXING:  cpu time    0.1466: real time    0.0367
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.98838643 eV

  energy  without entropy=    -1972.23094649  energy(sigma->0) =    -1972.06923979
 
 d Force = 0.1598929E-02[-0.125E+00, 0.128E+00]  d Energy = 0.1991925E-02-0.393E-03
 d Force = 0.6924618E+01[-0.465E+01, 0.185E+02]  d Ewald  = 0.6919368E+01 0.525E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0376: real time    0.2653


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0380: real time    0.0128

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.988386  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.619186 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3759: real time   10.9090
    FEWALD:  cpu time    0.1511: real time    0.0383
    ORTHCH:  cpu time   13.9536: real time    3.4900
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  670.8133: real time  170.7931


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1957: real time    0.3009
    SETDIJ:  cpu time    1.4113: real time    0.3540
     EDDAV:  cpu time  122.2008: real time   30.8953
       DOS:  cpu time    0.0444: real time    0.0111
    CHARGE:  cpu time    1.5885: real time    0.3972
    MIXING:  cpu time    0.0450: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  126.4877: real time   31.9703

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.3566468E-01  (-0.1932375E-01)
 number of electron    3071.9999445 magnetization 
 augmentation part      927.7700975 magnetization 

  free energy =  -0.197195277183E+04  energy without entropy=  -0.197219698430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3972: real time    0.1065
    SETDIJ:  cpu time    0.3291: real time    0.0826
     EDDAV:  cpu time  125.5533: real time   31.7234
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6043: real time    0.4039
    MIXING:  cpu time    0.1264: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  128.0256: real time   32.3512

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2034043E-01  (-0.2073496E-01)
 number of electron    3071.9999446 magnetization 
 augmentation part      927.7695639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4179
  1.4673  1.0318  1.0318  0.9302  0.8825  0.8825  0.7271  0.7271  0.6953  0.5711
  0.5711  0.3312  0.3312  0.3364  0.0805  0.3250  0.2951  0.2951  0.1172  0.1172
  0.1349  0.1420  0.2614  0.2614  0.1686  0.2336  0.2336  0.1847  0.1847  0.2299
  0.2299  0.1932  0.2036  0.2097  0.2097  0.2156

  free energy =  -0.197197311227E+04  energy without entropy=  -0.197221768331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4064: real time    0.1050
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  118.6879: real time   30.0125
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6337: real time    0.4094
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  121.2006: real time   30.6449

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1448557E-03  (-0.6642165E-03)
 number of electron    3071.9999445 magnetization 
 augmentation part      927.7690666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4230
  1.5087  1.0007  1.0007  0.9099  0.8846  0.8846  0.7957  0.7957  0.6448  0.6448
  0.5893  0.5893  0.3248  0.3248  0.0792  0.3165  0.3165  0.1150  0.1272  0.1272
  0.2921  0.1398  0.2723  0.1615  0.2560  0.2351  0.2351  0.2317  0.2268  0.2268
  0.1786  0.1878  0.2149  0.2077  0.2077  0.2031  0.1944

  free energy =  -0.197197296741E+04  energy without entropy=  -0.197221726762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3971: real time    0.1040
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  120.1221: real time   30.3666
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  120.8635: real time   30.5568

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1851452E-04  (-0.8922601E-04)
 number of electron    3071.9999445 magnetization 
 augmentation part      927.7690666 magnetization 

  free energy =  -0.197197298592E+04  energy without entropy=  -0.197221722136E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6036: real time    0.4014
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6532: real time    2.1642
    FORCOR:  cpu time    1.0441: real time    0.2607
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.97298592 eV

  energy  without entropy=    -1972.21722136  energy(sigma->0) =    -1972.05439774
 
 d Force =-0.1609823E-01[-0.141E+00, 0.109E+00]  d Energy =-0.1540051E-01-0.698E-03
 d Force = 0.3883637E+01[-0.759E+01, 0.154E+02]  d Ewald  = 0.3878612E+01 0.502E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0371: real time    0.2656


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0488: real time    0.0164

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.972986  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.603786 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7856: real time   10.9598
    FEWALD:  cpu time    0.1538: real time    0.0392
    ORTHCH:  cpu time   14.0906: real time    3.5237
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  564.4863: real time  143.7845


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0210: real time    0.2570
    SETDIJ:  cpu time    1.4396: real time    0.3621
     EDDAV:  cpu time  128.1833: real time   32.4079
       DOS:  cpu time    0.4329: real time    0.1493
    CHARGE:  cpu time    1.5664: real time    0.3940
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  132.6924: real time   33.5826

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5022658E-01  (-0.2042118E-01)
 number of electron    3071.9999651 magnetization 
 augmentation part      927.7394342 magnetization 

  free energy =  -0.197192274083E+04  energy without entropy=  -0.197216929761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1070
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  125.4896: real time   31.7054
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6091: real time    0.4047
    MIXING:  cpu time    0.1414: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  127.9930: real time   32.3372

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2015673E-01  (-0.2040462E-01)
 number of electron    3071.9999651 magnetization 
 augmentation part      927.7362667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4191
  1.5178  1.0130  1.0130  0.9397  0.8290  0.8290  0.8467  0.8467  0.6394  0.6394
  0.6141  0.6141  0.3370  0.3370  0.3587  0.3587  0.0824  0.1072  0.1072  0.1328
  0.1463  0.2899  0.1651  0.1692  0.2746  0.2559  0.2559  0.2469  0.2469  0.2403
  0.2308  0.2308  0.1882  0.1922  0.2030  0.2072  0.2072  0.2170  0.2131

  free energy =  -0.197194289756E+04  energy without entropy=  -0.197218951507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4095: real time    0.1066
    SETDIJ:  cpu time    0.3372: real time    0.0853
     EDDAV:  cpu time  121.3648: real time   30.6756
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6312: real time    0.4079
    MIXING:  cpu time    0.1508: real time    0.0379
    --------------------------------------------
      LOOP:  cpu time  123.9129: real time   31.3177

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2246725E-03  (-0.7558034E-03)
 number of electron    3071.9999651 magnetization 
 augmentation part      927.7381360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4189
  1.5767  1.0212  1.0212  1.0482  0.7723  0.7723  0.7661  0.6439  0.6439  0.5581
  0.4479  0.4096  0.3373  0.3373  0.0832  0.3522  0.1067  0.1401  0.1401  0.2712
  0.2712  0.1571  0.2530  0.1813  0.1813  0.2350  0.2350  0.2294  0.2294  0.1892
  0.2168  0.2168  0.2005  0.2070  0.2098

  free energy =  -0.197194267288E+04  energy without entropy=  -0.197218908510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3828: real time    0.1045
    SETDIJ:  cpu time    0.3329: real time    0.0816
     EDDAV:  cpu time  122.9325: real time   31.0663
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6180: real time    0.4046
    MIXING:  cpu time    0.1233: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  125.4070: real time   31.6922

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.9270915E-04  (-0.1243235E-03)
 number of electron    3071.9999651 magnetization 
 augmentation part      927.7385287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4175
  1.5711  1.0321  1.0321  1.0710  0.7806  0.7806  0.7699  0.6622  0.6622  0.5380
  0.4568  0.4180  0.3415  0.3415  0.3719  0.0830  0.1025  0.2689  0.2689  0.1351
  0.1505  0.2612  0.1616  0.2526  0.2329  0.2329  0.2288  0.2288  0.1831  0.1882
  0.1882  0.2187  0.1944  0.2002  0.2097  0.2097

  free energy =  -0.197194276559E+04  energy without entropy=  -0.197218914961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1061
    SETDIJ:  cpu time    0.3283: real time    0.0822
     EDDAV:  cpu time   93.9467: real time   23.8107
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   94.6891: real time   24.0033

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.7301185E-04  (-0.5813377E-04)
 number of electron    3071.9999651 magnetization 
 augmentation part      927.7385287 magnetization 

  free energy =  -0.197194269258E+04  energy without entropy=  -0.197218893500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6188: real time    0.4048
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6497: real time    2.1629
    FORCOR:  cpu time    1.0524: real time    0.2641
    FORHAR:  cpu time    0.6098: real time    0.1526
    MIXING:  cpu time    0.1253: real time    0.0314
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.94269258 eV

  energy  without entropy=    -1972.18893500  energy(sigma->0) =    -1972.02477339
 
 d Force =-0.3046790E-01[-0.155E+00, 0.941E-01]  d Energy =-0.3029334E-01-0.175E-03
 d Force = 0.1242928E+01[-0.101E+02, 0.126E+02]  d Ewald  = 0.1238268E+01 0.466E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0419: real time    0.2677


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.942693  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.573492 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.3312: real time   10.8968
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.7074: real time    3.4279
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time  671.0559: real time  170.8585


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3774: real time    0.0961
    SETDIJ:  cpu time    1.2688: real time    0.3178
     EDDAV:  cpu time  129.2325: real time   32.6487
       DOS:  cpu time    0.4308: real time    0.1689
    CHARGE:  cpu time    1.5524: real time    0.3906
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  132.9111: real time   33.6346

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6526661E-01  (-0.2345528E-01)
 number of electron    3071.9999713 magnetization 
 augmentation part      927.7115639 magnetization 

  free energy =  -0.197187749898E+04  energy without entropy=  -0.197212660900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4057: real time    0.1061
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time  127.0884: real time   32.1145
       DOS:  cpu time    0.0161: real time    0.0042
    CHARGE:  cpu time    1.6424: real time    0.4083
    MIXING:  cpu time    0.1342: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.6142: real time   32.7487

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2478735E-01  (-0.2414566E-01)
 number of electron    3071.9999713 magnetization 
 augmentation part      927.7116135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4232
  1.5435  1.2103  1.0825  1.0825  0.8176  0.8176  0.7896  0.7268  0.7268  0.5618
  0.5618  0.4326  0.3472  0.3472  0.3863  0.0876  0.1035  0.1081  0.2887  0.2887
  0.1376  0.1483  0.2718  0.2587  0.2301  0.2301  0.1760  0.1772  0.2348  0.2348
  0.2345  0.1847  0.2273  0.2046  0.2046  0.2105  0.2018  0.2044

  free energy =  -0.197190228633E+04  energy without entropy=  -0.197214956164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3997: real time    0.1070
    SETDIJ:  cpu time    0.3335: real time    0.0842
     EDDAV:  cpu time  123.5994: real time   31.2406
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6179: real time    0.4046
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  126.1057: real time   31.8754

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1904923E-02  (-0.1770420E-02)
 number of electron    3071.9999713 magnetization 
 augmentation part      927.7094952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4257
  1.5424  1.2298  1.0920  1.0920  0.8517  0.8132  0.8132  0.7447  0.7447  0.5623
  0.5623  0.4352  0.4109  0.3509  0.3509  0.3805  0.0875  0.1010  0.1088  0.2985
  0.2985  0.1367  0.1482  0.2692  0.1671  0.2529  0.1802  0.1820  0.2318  0.2318
  0.2276  0.2276  0.2296  0.2296  0.2000  0.2000  0.2096  0.2048  0.2008

  free energy =  -0.197190038141E+04  energy without entropy=  -0.197214907989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4171: real time    0.1133
    SETDIJ:  cpu time    0.3288: real time    0.0826
     EDDAV:  cpu time  135.5279: real time   34.2271
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6406: real time    0.4075
    MIXING:  cpu time    0.1492: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  138.0799: real time   34.8722

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.8021406E-04  (-0.2312822E-03)
 number of electron    3071.9999713 magnetization 
 augmentation part      927.7074872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4175
  1.4413  1.0723  1.0723  0.9099  0.9099  0.7834  0.7834  0.6348  0.6348  0.5871
  0.4846  0.4846  0.2920  0.2920  0.0890  0.1026  0.2876  0.2876  0.1276  0.1359
  0.2636  0.2636  0.1563  0.2394  0.2394  0.1939  0.1939  0.2332  0.2210  0.2151
  0.2151  0.2014  0.1954  0.1830  0.1857

  free energy =  -0.197190046162E+04  energy without entropy=  -0.197214903839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4340: real time    0.1142
    SETDIJ:  cpu time    0.3380: real time    0.0856
     EDDAV:  cpu time   97.4826: real time   24.7008
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   98.2768: real time   24.9066

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.4627218E-05  (-0.6531848E-04)
 number of electron    3071.9999713 magnetization 
 augmentation part      927.7074872 magnetization 

  free energy =  -0.197190045700E+04  energy without entropy=  -0.197214928758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5974: real time    0.3994
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6480: real time    2.1630
    FORCOR:  cpu time    1.0548: real time    0.2641
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1201: real time    0.0300
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.90045700 eV

  energy  without entropy=    -1972.14928758  energy(sigma->0) =    -1971.98340053
 
 d Force =-0.4214327E-01[-0.166E+00, 0.822E-01]  d Energy =-0.4223558E-01 0.923E-04
 d Force =-0.9589987E+00[-0.122E+02, 0.103E+02]  d Ewald  =-0.9632870E+00 0.429E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1646: real time    0.3135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0104: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.900457  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.531257 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.3599: real time   10.9623
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   14.1267: real time    3.5327
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  691.9037: real time  176.1724


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1784: real time    0.2971
    SETDIJ:  cpu time    1.2342: real time    0.3090
     EDDAV:  cpu time  130.9489: real time   33.0856
       DOS:  cpu time    0.3600: real time    0.1078
    CHARGE:  cpu time    1.5644: real time    0.3936
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  135.3343: real time   34.2052

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7320165E-01  (-0.2372764E-01)
 number of electron    3071.9999692 magnetization 
 augmentation part      927.6758062 magnetization 

  free energy =  -0.197182725997E+04  energy without entropy=  -0.197207762672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4295: real time    0.1167
    SETDIJ:  cpu time    0.3362: real time    0.0849
     EDDAV:  cpu time  127.3462: real time   32.1768
       DOS:  cpu time    0.0161: real time    0.0042
    CHARGE:  cpu time    1.6263: real time    0.4058
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.8838: real time   32.8209

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2368231E-01  (-0.2407878E-01)
 number of electron    3071.9999693 magnetization 
 augmentation part      927.6713755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4109
  1.4332  1.0759  1.0759  0.9316  0.9316  0.7978  0.7978  0.6460  0.6460  0.4976
  0.4976  0.5154  0.0856  0.2855  0.2855  0.3180  0.3180  0.1129  0.1129  0.1356
  0.2859  0.1594  0.2671  0.2566  0.2566  0.2196  0.2196  0.1788  0.1838  0.1867
  0.1996  0.1996  0.2007  0.2316  0.2142  0.2229  0.2190

  free energy =  -0.197185094228E+04  energy without entropy=  -0.197210307065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4297: real time    0.1157
    SETDIJ:  cpu time    0.3370: real time    0.0852
     EDDAV:  cpu time  121.5902: real time   30.7298
       DOS:  cpu time    0.0162: real time    0.0044
    CHARGE:  cpu time    1.6390: real time    0.4082
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  124.1440: real time   31.3763

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6935135E-03  (-0.1173706E-02)
 number of electron    3071.9999692 magnetization 
 augmentation part      927.6722517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4154
  1.4998  1.0813  1.0813  0.9626  0.9626  0.7832  0.7832  0.6966  0.6966  0.5298
  0.5298  0.4613  0.4613  0.0868  0.2889  0.2889  0.1043  0.1195  0.1334  0.2895
  0.2895  0.2731  0.2731  0.1594  0.2596  0.1840  0.1840  0.1795  0.1843  0.2349
  0.2349  0.1989  0.2030  0.2030  0.2227  0.2227  0.2209  0.2152

  free energy =  -0.197185024877E+04  energy without entropy=  -0.197210141264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4662: real time    0.1289
    SETDIJ:  cpu time    0.3308: real time    0.0833
     EDDAV:  cpu time  128.5597: real time   32.4754
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6148: real time    0.4042
    MIXING:  cpu time    0.1363: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  131.1257: real time   33.1305

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.4687038E-04  (-0.1746929E-03)
 number of electron    3071.9999692 magnetization 
 augmentation part      927.6729861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4160
  1.5832  1.0845  1.0845  0.9653  0.9653  0.7659  0.7659  0.7452  0.7452  0.5285
  0.5285  0.4716  0.4716  0.2975  0.2975  0.0863  0.1090  0.1090  0.1346  0.3039
  0.2890  0.2738  0.2738  0.1633  0.1633  0.2510  0.2510  0.2389  0.2389  0.1834
  0.1904  0.1904  0.1985  0.2034  0.2034  0.2227  0.2157  0.2157  0.2153

  free energy =  -0.197185029564E+04  energy without entropy=  -0.197210163086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4126: real time    0.1117
    SETDIJ:  cpu time    0.3274: real time    0.0821
     EDDAV:  cpu time   84.1693: real time   21.3661
       DOS:  cpu time    0.5376: real time    0.3661
    --------------------------------------------
      LOOP:  cpu time   85.4454: real time   21.9260

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3280613E-04  (-0.3367215E-04)
 number of electron    3071.9999692 magnetization 
 augmentation part      927.6729861 magnetization 

  free energy =  -0.197185026283E+04  energy without entropy=  -0.197210150722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5699: real time    0.3940
    FORLOC:  cpu time    0.5518: real time    0.1381
    FORNL :  cpu time    8.5433: real time    2.1369
    FORCOR:  cpu time    1.0560: real time    0.2644
    FORHAR:  cpu time    0.6090: real time    0.1524
    MIXING:  cpu time    0.1463: real time    0.0366
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.85026283 eV

  energy  without entropy=    -1972.10150722  energy(sigma->0) =    -1971.93401096
 
 d Force =-0.5003845E-01[-0.173E+00, 0.729E-01]  d Energy =-0.5019417E-01 0.156E-03
 d Force =-0.2686086E+01[-0.138E+02, 0.846E+01]  d Ewald  =-0.2689958E+01 0.387E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0876: real time    0.2823


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0257: real time    0.0096

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.850263  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.481063 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.5618: real time   11.0075
    FEWALD:  cpu time    0.1504: real time    0.0381
    ORTHCH:  cpu time   14.0981: real time    3.5247
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  673.3240: real time  172.2797


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3794: real time    0.0965
    SETDIJ:  cpu time    1.1777: real time    0.2948
     EDDAV:  cpu time  128.4766: real time   32.4890
       DOS:  cpu time    0.4752: real time    0.1189
    CHARGE:  cpu time    1.5742: real time    0.3936
    MIXING:  cpu time    0.0464: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  132.1320: real time   33.4052

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7476805E-01  (-0.2310388E-01)
 number of electron    3071.9999633 magnetization 
 augmentation part      927.6397480 magnetization 

  free energy =  -0.197177552759E+04  energy without entropy=  -0.197202993192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4067: real time    0.1063
    SETDIJ:  cpu time    0.3351: real time    0.0845
     EDDAV:  cpu time  125.3100: real time   31.6652
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6327: real time    0.4083
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  127.8263: real time   32.2999

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2162658E-01  (-0.2206875E-01)
 number of electron    3071.9999633 magnetization 
 augmentation part      927.6463786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3998
  1.3639  1.0679  0.9186  0.9186  0.8360  0.8360  0.6171  0.6171  0.6636  0.4038
  0.4038  0.4538  0.4538  0.3127  0.3127  0.0893  0.1262  0.1262  0.2783  0.1582
  0.1582  0.2553  0.2553  0.1731  0.2495  0.2368  0.2368  0.1842  0.1884  0.1986
  0.1986  0.2226  0.2226  0.2122  0.2122  0.2298

  free energy =  -0.197179715417E+04  energy without entropy=  -0.197205047454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4170: real time    0.1097
    SETDIJ:  cpu time    0.3254: real time    0.0814
     EDDAV:  cpu time  131.6221: real time   33.2405
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6210: real time    0.4053
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  134.1309: real time   33.8734

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.3787503E-04  (-0.7558233E-03)
 number of electron    3071.9999632 magnetization 
 augmentation part      927.6456010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4035
  1.3925  1.0478  0.9558  0.9558  0.8280  0.8280  0.6144  0.6144  0.5953  0.5953
  0.4270  0.4270  0.4616  0.4616  0.0893  0.1217  0.1217  0.2933  0.2933  0.2641
  0.2641  0.1552  0.1635  0.1735  0.1735  0.2497  0.2370  0.2370  0.2336  0.2226
  0.2226  0.2115  0.2115  0.2019  0.2019  0.1881  0.1928

  free energy =  -0.197179711629E+04  energy without entropy=  -0.197205080970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5361: real time    0.1427
    SETDIJ:  cpu time    0.3292: real time    0.0827
     EDDAV:  cpu time  118.7872: real time   30.0303
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.6695: real time   30.2601

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.8856528E-05  (-0.9345195E-04)
 number of electron    3071.9999632 magnetization 
 augmentation part      927.6456010 magnetization 

  free energy =  -0.197179710744E+04  energy without entropy=  -0.197205059392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6238: real time    0.4036
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6820: real time    2.1713
    FORCOR:  cpu time    1.0564: real time    0.2643
    FORHAR:  cpu time    0.6094: real time    0.1525
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.79710744 eV

  energy  without entropy=    -1972.05059392  energy(sigma->0) =    -1971.88160293
 
 d Force =-0.5362309E-01[-0.176E+00, 0.686E-01]  d Energy =-0.5315539E-01-0.468E-03
 d Force =-0.3937873E+01[-0.150E+02, 0.710E+01]  d Ewald  =-0.3941167E+01 0.329E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1246: real time    0.2944


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0231: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.797107  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.427907 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.2443: real time   11.0161
    FEWALD:  cpu time    0.1493: real time    0.0378
    ORTHCH:  cpu time   13.6792: real time    3.4208
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  580.4615: real time  147.9967


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1710: real time    0.2946
    SETDIJ:  cpu time    1.1448: real time    0.2869
     EDDAV:  cpu time  128.0768: real time   32.4266
       DOS:  cpu time    0.0095: real time    0.0098
    CHARGE:  cpu time    1.5505: real time    0.3900
    MIXING:  cpu time    0.0469: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  132.0020: real time   33.4203

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.7370549E-01  (-0.2269733E-01)
 number of electron    3071.9999819 magnetization 
 augmentation part      927.6238026 magnetization 

  free energy =  -0.197172341081E+04  energy without entropy=  -0.197197789799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4575: real time    0.1207
    SETDIJ:  cpu time    0.3277: real time    0.0821
     EDDAV:  cpu time  125.4722: real time   31.7011
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6256: real time    0.4065
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  128.0381: real time   32.3494

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2141745E-01  (-0.2179020E-01)
 number of electron    3071.9999820 magnetization 
 augmentation part      927.6151468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3998
  1.3920  1.0560  0.9631  0.9631  0.8229  0.8229  0.6209  0.6209  0.6095  0.6095
  0.4396  0.4396  0.4478  0.4478  0.3416  0.3416  0.0914  0.1125  0.1125  0.2822
  0.2822  0.1540  0.2618  0.1637  0.1744  0.1744  0.2511  0.2354  0.2354  0.2420
  0.2334  0.2249  0.2229  0.2119  0.2119  0.2029  0.1890  0.1937  0.1912

  free energy =  -0.197174482825E+04  energy without entropy=  -0.197200040416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4055: real time    0.1062
    SETDIJ:  cpu time    0.3310: real time    0.0833
     EDDAV:  cpu time  131.4056: real time   33.1930
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6210: real time    0.4054
    MIXING:  cpu time    0.1492: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  133.9291: real time   33.8294

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.7752795E-05  (-0.6825457E-03)
 number of electron    3071.9999819 magnetization 
 augmentation part      927.6149279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3939
  1.1509  0.9204  0.9204  0.9387  0.7659  0.6445  0.6445  0.5881  0.5881  0.4965
  0.4965  0.4967  0.4967  0.3344  0.1013  0.1190  0.2811  0.2811  0.1437  0.1576
  0.1659  0.2636  0.1819  0.2423  0.2423  0.1863  0.1986  0.1986  0.2023  0.2023
  0.2383  0.2354  0.2222  0.2222  0.2170

  free energy =  -0.197174482050E+04  energy without entropy=  -0.197199979939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4199: real time    0.1103
    SETDIJ:  cpu time    0.3254: real time    0.0817
     EDDAV:  cpu time  118.0014: real time   29.8356
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  118.7636: real time   30.0319

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.5402020E-05  (-0.9334842E-04)
 number of electron    3071.9999819 magnetization 
 augmentation part      927.6149279 magnetization 

  free energy =  -0.197174481510E+04  energy without entropy=  -0.197199975419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6081: real time    0.4023
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6312: real time    2.1589
    FORCOR:  cpu time    1.1530: real time    0.2919
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1213: real time    0.0303
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.74481510 eV

  energy  without entropy=    -1971.99975419  energy(sigma->0) =    -1971.82979480
 
 d Force =-0.5334968E-01[-0.175E+00, 0.680E-01]  d Energy =-0.5229234E-01-0.106E-02
 d Force =-0.4711797E+01[-0.156E+02, 0.622E+01]  d Ewald  =-0.4714585E+01 0.279E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0777: real time    0.2788


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0479: real time    0.0164

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.744815  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.375615 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.5221: real time   10.9411
    FEWALD:  cpu time    0.1529: real time    0.0390
    ORTHCH:  cpu time   13.6665: real time    3.4175
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  579.6897: real time  147.7124


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8300: real time    0.2092
    SETDIJ:  cpu time    1.2493: real time    0.3125
     EDDAV:  cpu time  135.5672: real time   34.3244
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.5878: real time    0.3970
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  139.3008: real time   35.2597

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7139143E-01  (-0.2389573E-01)
 number of electron    3072.0000303 magnetization 
 augmentation part      927.5875427 magnetization 

  free energy =  -0.197167342907E+04  energy without entropy=  -0.197192931653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3968: real time    0.1058
    SETDIJ:  cpu time    0.3368: real time    0.0852
     EDDAV:  cpu time  125.1961: real time   31.6340
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6290: real time    0.4073
    MIXING:  cpu time    0.1293: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  127.7051: real time   32.2691

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2409546E-01  (-0.2333998E-01)
 number of electron    3072.0000303 magnetization 
 augmentation part      927.5850640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3910
  1.1505  0.9242  0.9242  0.9445  0.8057  0.6742  0.6742  0.6086  0.6086  0.4857
  0.4857  0.5230  0.5230  0.3640  0.1000  0.1150  0.1361  0.2819  0.2819  0.2808
  0.1598  0.2533  0.2533  0.2535  0.1663  0.2085  0.2085  0.2324  0.2324  0.1840
  0.1886  0.1886  0.2141  0.2141  0.1997  0.2032  0.2168

  free energy =  -0.197169752453E+04  energy without entropy=  -0.197195183263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4406: real time    0.1158
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  125.0514: real time   31.5974
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6212: real time    0.4053
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.5891: real time   32.2378

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1772231E-02  (-0.1671758E-02)
 number of electron    3072.0000304 magnetization 
 augmentation part      927.5900328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3940
  1.1239  0.9218  0.9218  0.9022  0.9022  0.7086  0.7086  0.5877  0.5877  0.5377
  0.5377  0.5405  0.4750  0.4750  0.3512  0.0958  0.1089  0.1302  0.2883  0.2883
  0.1438  0.2630  0.1672  0.2419  0.2419  0.1832  0.1837  0.1837  0.2387  0.2387
  0.2273  0.2273  0.1918  0.1981  0.2087  0.2087  0.2171  0.2136

  free energy =  -0.197169575230E+04  energy without entropy=  -0.197195171136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4009: real time    0.1068
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  140.3588: real time   35.4257
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6496: real time    0.4126
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  142.8905: real time   36.0656

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.4355673E-04  (-0.2401514E-03)
 number of electron    3072.0000303 magnetization 
 augmentation part      927.5898673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3981
  1.0698  1.0698  0.9441  0.9441  0.8377  0.7751  0.7751  0.6144  0.6144  0.6352
  0.4813  0.4813  0.5180  0.5180  0.3580  0.0923  0.1082  0.1301  0.2863  0.2863
  0.2678  0.1544  0.2470  0.2470  0.1732  0.1732  0.1747  0.1844  0.1844  0.1866
  0.2294  0.2294  0.2421  0.2365  0.2130  0.2130  0.2055  0.2055  0.2187

  free energy =  -0.197169579586E+04  energy without entropy=  -0.197195123355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1086
    SETDIJ:  cpu time    0.3632: real time    0.0940
     EDDAV:  cpu time   89.7126: real time   22.7507
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   90.5077: real time   22.9573

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.7875758E-04  (-0.4641494E-04)
 number of electron    3072.0000303 magnetization 
 augmentation part      927.5898673 magnetization 

  free energy =  -0.197169571710E+04  energy without entropy=  -0.197195142768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6143: real time    0.4037
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6525: real time    2.1640
    FORCOR:  cpu time    1.0584: real time    0.2652
    FORHAR:  cpu time    0.6064: real time    0.1517
    MIXING:  cpu time    0.1467: real time    0.0367
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.69571710 eV

  energy  without entropy=    -1971.95142768  energy(sigma->0) =    -1971.78095396
 
 d Force =-0.4967981E-01[-0.171E+00, 0.713E-01]  d Energy =-0.4909800E-01-0.582E-03
 d Force =-0.5012770E+01[-0.158E+02, 0.582E+01]  d Ewald  =-0.5015009E+01 0.224E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0543: real time    0.2709


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.695717  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.326517 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4626: real time   10.8971
    FEWALD:  cpu time    0.1499: real time    0.0381
    ORTHCH:  cpu time   13.9008: real time    3.4768
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time  695.0572: real time  176.8563


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8408: real time    0.2120
    SETDIJ:  cpu time    1.2709: real time    0.3179
     EDDAV:  cpu time  132.9860: real time   33.6522
       DOS:  cpu time    0.6904: real time    0.1727
    CHARGE:  cpu time    1.5761: real time    0.3941
    MIXING:  cpu time    0.0461: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  137.4119: real time   34.7610

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.6525748E-01  (-0.2225883E-01)
 number of electron    3072.0000821 magnetization 
 augmentation part      927.5775621 magnetization 

  free energy =  -0.197163053837E+04  energy without entropy=  -0.197188497251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4053: real time    0.1060
    SETDIJ:  cpu time    0.3299: real time    0.0828
     EDDAV:  cpu time  128.7148: real time   32.5095
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6113: real time    0.4053
    MIXING:  cpu time    0.1262: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  131.2030: real time   33.1382

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.4373938E-01  (-0.2926846E-01)
 number of electron    3072.0000821 magnetization 
 augmentation part      927.5823636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3891
  1.1024  1.1024  0.8784  0.8784  0.6379  0.6379  0.7037  0.6333  0.6333  0.6204
  0.4760  0.4760  0.3928  0.3928  0.0895  0.1092  0.2820  0.2820  0.1343  0.2553
  0.2553  0.1535  0.1624  0.2436  0.2326  0.2326  0.2318  0.1833  0.1873  0.1873
  0.2024  0.2024  0.1963  0.1963  0.2152  0.2064

  free energy =  -0.197167427776E+04  energy without entropy=  -0.197193160929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1038
    SETDIJ:  cpu time    0.3297: real time    0.0828
     EDDAV:  cpu time  128.5446: real time   32.4707
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6401: real time    0.4103
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  131.0648: real time   33.1040

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2194735E-01  (-0.9859825E-02)
 number of electron    3072.0000820 magnetization 
 augmentation part      927.5663017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3852
  1.0995  1.0995  0.8893  0.8893  0.6316  0.6316  0.7055  0.6501  0.6501  0.5903
  0.4760  0.4760  0.4059  0.4059  0.0754  0.1032  0.1348  0.2873  0.2695  0.2695
  0.2741  0.2598  0.1498  0.1643  0.1643  0.2328  0.2328  0.2324  0.1956  0.1956
  0.1842  0.1871  0.2004  0.2004  0.2173  0.2160  0.2039

  free energy =  -0.197165233041E+04  energy without entropy=  -0.197190593023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3990: real time    0.1045
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  123.8258: real time   31.2889
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6137: real time    0.4035
    MIXING:  cpu time    0.1318: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  126.3150: real time   31.9163

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3350159E-03  (-0.9619014E-03)
 number of electron    3072.0000821 magnetization 
 augmentation part      927.5693375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3906
  1.0803  1.0803  0.9227  0.9227  0.8280  0.6342  0.6342  0.7251  0.6858  0.5046
  0.5046  0.5264  0.4868  0.3842  0.3842  0.0755  0.1070  0.1349  0.2742  0.2742
  0.1532  0.1532  0.2584  0.2584  0.1647  0.1647  0.2043  0.2043  0.1828  0.1877
  0.1877  0.2066  0.2066  0.2325  0.2325  0.2342  0.2243  0.2173

  free energy =  -0.197165199539E+04  energy without entropy=  -0.197190725280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4073: real time    0.1064
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  123.4903: real time   31.2097
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6376: real time    0.4095
    MIXING:  cpu time    0.1369: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  126.0165: real time   31.8461

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5778781E-04  (-0.2036977E-03)
 number of electron    3072.0000821 magnetization 
 augmentation part      927.5750291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3897
  1.0768  1.0768  0.9314  0.9314  0.8982  0.7426  0.6291  0.6291  0.6826  0.5609
  0.5609  0.4786  0.4786  0.3745  0.3745  0.0740  0.1064  0.1306  0.2750  0.2750
  0.1477  0.1572  0.1572  0.2484  0.2484  0.2511  0.2511  0.1746  0.1920  0.1920
  0.2310  0.2310  0.2308  0.1827  0.1863  0.2027  0.2027  0.2162  0.2075

  free energy =  -0.197165205318E+04  energy without entropy=  -0.197190663562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4060: real time    0.1093
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time   87.7154: real time   22.2537
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   88.4644: real time   22.4489

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.5156151E-04  (-0.4084335E-04)
 number of electron    3072.0000821 magnetization 
 augmentation part      927.5750291 magnetization 

  free energy =  -0.197165200162E+04  energy without entropy=  -0.197190695534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6001: real time    0.4004
    FORLOC:  cpu time    0.5450: real time    0.1370
    FORNL :  cpu time    8.6413: real time    2.1586
    FORCOR:  cpu time    1.0479: real time    0.2617
    FORHAR:  cpu time    0.6073: real time    0.1518
    MIXING:  cpu time    0.1482: real time    0.0371
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.65200162 eV

  energy  without entropy=    -1971.90695534  energy(sigma->0) =    -1971.73698619
 
 d Force =-0.4412001E-01[-0.166E+00, 0.773E-01]  d Energy =-0.4371548E-01-0.405E-03
 d Force =-0.4879400E+01[-0.156E+02, 0.586E+01]  d Ewald  =-0.4881078E+01 0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0537: real time    0.2710


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0358: real time    0.0122

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.652002  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.282801 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4792: real time   10.9766
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.6615: real time    3.4166
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  807.3281: real time  205.3112


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4492: real time    0.3640
    SETDIJ:  cpu time    1.0937: real time    0.2736
     EDDAV:  cpu time  131.3809: real time   33.2315
       DOS:  cpu time    0.3973: real time    0.1154
    CHARGE:  cpu time    1.5580: real time    0.3919
    MIXING:  cpu time    0.0448: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  135.9261: real time   34.3881

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5950354E-01  (-0.2242708E-01)
 number of electron    3072.0001237 magnetization 
 augmentation part      927.5689810 magnetization 

  free energy =  -0.197159254964E+04  energy without entropy=  -0.197184555190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4351: real time    0.1186
    SETDIJ:  cpu time    0.3358: real time    0.0847
     EDDAV:  cpu time  127.0835: real time   32.1107
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6261: real time    0.4066
    MIXING:  cpu time    0.1247: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.6222: real time   32.7563

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2269084E-01  (-0.2355606E-01)
 number of electron    3072.0001237 magnetization 
 augmentation part      927.5614476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3914
  1.0331  1.0331  1.0545  0.8617  0.8617  0.6441  0.6441  0.6377  0.6377  0.6469
  0.4261  0.4261  0.4186  0.3299  0.3299  0.0764  0.1068  0.1277  0.2701  0.2701
  0.1516  0.1516  0.2574  0.2574  0.1693  0.1693  0.2294  0.2294  0.1922  0.1922
  0.2269  0.2233  0.1885  0.2043  0.2043  0.2070

  free energy =  -0.197161524048E+04  energy without entropy=  -0.197186840577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1073
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  122.9251: real time   31.0708
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6273: real time    0.4059
    MIXING:  cpu time    0.1270: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  125.4319: real time   31.7019

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8487987E-04  (-0.9535659E-03)
 number of electron    3072.0001238 magnetization 
 augmentation part      927.5613876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3961
  1.0628  1.0628  1.0179  0.8612  0.8612  0.7537  0.7537  0.6400  0.6400  0.6472
  0.4293  0.4293  0.3953  0.3953  0.3343  0.3343  0.0756  0.1063  0.1279  0.2806
  0.1497  0.1497  0.2554  0.2554  0.1692  0.1692  0.2288  0.2288  0.2292  0.2257
  0.1963  0.1963  0.1872  0.1872  0.2046  0.2046  0.2089

  free energy =  -0.197161515560E+04  energy without entropy=  -0.197186796106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4091: real time    0.1068
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  127.4209: real time   32.1888
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6219: real time    0.4055
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  129.9289: real time   32.8206

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.4639564E-04  (-0.1775449E-03)
 number of electron    3072.0001238 magnetization 
 augmentation part      927.5616768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3957
  1.0897  1.0897  0.9760  0.9760  0.8225  0.8225  0.6527  0.6527  0.6980  0.6453
  0.4325  0.4325  0.3709  0.3709  0.3734  0.3734  0.0758  0.1058  0.1274  0.1274
  0.2805  0.2805  0.1540  0.1625  0.1625  0.2546  0.1873  0.1873  0.1951  0.1951
  0.2041  0.2041  0.2080  0.2392  0.2262  0.2262  0.2315  0.2244

  free energy =  -0.197161520200E+04  energy without entropy=  -0.197186814539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4150: real time    0.1101
    SETDIJ:  cpu time    0.3328: real time    0.0827
     EDDAV:  cpu time   88.5725: real time   22.4653
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   89.3367: real time   22.6624

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6220647E-04  (-0.4845836E-04)
 number of electron    3072.0001238 magnetization 
 augmentation part      927.5616768 magnetization 

  free energy =  -0.197161513979E+04  energy without entropy=  -0.197186805883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6042: real time    0.4011
    FORLOC:  cpu time    0.5504: real time    0.1376
    FORNL :  cpu time    8.6502: real time    2.1633
    FORCOR:  cpu time    1.0434: real time    0.2620
    FORHAR:  cpu time    0.6104: real time    0.1518
    MIXING:  cpu time    0.1349: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.61513979 eV

  energy  without entropy=    -1971.86805883  energy(sigma->0) =    -1971.69944614
 
 d Force =-0.3720701E-01[-0.158E+00, 0.841E-01]  d Energy =-0.3686183E-01-0.345E-03
 d Force =-0.4345704E+01[-0.150E+02, 0.631E+01]  d Ewald  =-0.4346994E+01 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1275: real time    0.3008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0115: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.615140  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.245940 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5401: real time   10.9237
    FEWALD:  cpu time    0.1481: real time    0.0374
    ORTHCH:  cpu time   13.9402: real time    3.4858
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  677.1955: real time  172.3990


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7508: real time    0.1896
    SETDIJ:  cpu time    1.2195: real time    0.3087
     EDDAV:  cpu time  135.0212: real time   34.0909
       DOS:  cpu time    0.6078: real time    0.1520
    CHARGE:  cpu time    1.7199: real time    0.4300
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  139.3694: real time   35.1838

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4845064E-01  (-0.2082269E-01)
 number of electron    3072.0001403 magnetization 
 augmentation part      927.5539631 magnetization 

  free energy =  -0.197156675136E+04  energy without entropy=  -0.197181613580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4536: real time    0.1184
    SETDIJ:  cpu time    0.3350: real time    0.0847
     EDDAV:  cpu time  127.1060: real time   32.1129
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6271: real time    0.4069
    MIXING:  cpu time    0.1500: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.6898: real time   32.7651

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2047513E-01  (-0.2097687E-01)
 number of electron    3072.0001403 magnetization 
 augmentation part      927.5518526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4009
  1.1163  1.1163  1.0386  1.0386  0.6697  0.6697  0.6696  0.6696  0.5867  0.4656
  0.4656  0.4240  0.4240  0.3964  0.3598  0.0749  0.1133  0.1286  0.2760  0.1524
  0.1625  0.1625  0.1832  0.1901  0.1901  0.2473  0.2473  0.2265  0.2265  0.2073
  0.2073  0.2418  0.2210  0.2326  0.2298

  free energy =  -0.197158722650E+04  energy without entropy=  -0.197183632244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1088
    SETDIJ:  cpu time    0.3253: real time    0.0815
     EDDAV:  cpu time  122.7869: real time   31.0282
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6169: real time    0.4043
    MIXING:  cpu time    0.1234: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.2851: real time   31.6578

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3312831E-04  (-0.7388140E-03)
 number of electron    3072.0001402 magnetization 
 augmentation part      927.5492595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  1.1308  1.1308  1.0404  1.0404  0.7723  0.7723  0.6822  0.6822  0.5844  0.4752
  0.4752  0.4446  0.4446  0.4096  0.3808  0.0749  0.3046  0.1159  0.1283  0.1496
  0.1644  0.1644  0.2520  0.2520  0.1829  0.1906  0.1906  0.2442  0.2255  0.2255
  0.2084  0.2084  0.2094  0.2173  0.2320  0.2320

  free energy =  -0.197158725963E+04  energy without entropy=  -0.197183668495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4178: real time    0.1091
    SETDIJ:  cpu time    0.3304: real time    0.0831
     EDDAV:  cpu time  123.2344: real time   31.1505
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6296: real time    0.4075
    MIXING:  cpu time    0.1295: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  125.7583: real time   31.7868

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.4360307E-04  (-0.1873373E-03)
 number of electron    3072.0001402 magnetization 
 augmentation part      927.5475895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4075
  1.1847  1.1847  1.0384  1.0384  0.8314  0.8314  0.6908  0.6908  0.5058  0.5058
  0.4567  0.4567  0.4827  0.4521  0.3840  0.0752  0.3151  0.1016  0.1270  0.1270
  0.1543  0.1719  0.1719  0.1845  0.1979  0.1979  0.2541  0.2238  0.2238  0.2467
  0.2467  0.2077  0.2077  0.2222  0.2222  0.2362  0.2290

  free energy =  -0.197158730323E+04  energy without entropy=  -0.197183656182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4307: real time    0.1137
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   88.3453: real time   22.4126
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6192: real time    0.4049
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time   90.8709: real time   23.0504

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1174266E-03  (-0.5933233E-04)
 number of electron    3072.0001402 magnetization 
 augmentation part      927.5470146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4192
  1.2247  1.2247  1.0289  1.0289  0.9240  0.9240  0.6872  0.6872  0.6172  0.6172
  0.5894  0.4281  0.4281  0.4262  0.4262  0.0744  0.3362  0.3168  0.1030  0.1259
  0.1259  0.1555  0.1685  0.1685  0.2638  0.1831  0.1927  0.1927  0.2409  0.2409
  0.2412  0.2235  0.2235  0.2288  0.2288  0.2164  0.2081  0.2086

  free energy =  -0.197158718580E+04  energy without entropy=  -0.197183672784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4291: real time    0.1118
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   89.1220: real time   22.6089
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   89.8946: real time   22.8067

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.7908151E-05  (-0.3187884E-04)
 number of electron    3072.0001402 magnetization 
 augmentation part      927.5470146 magnetization 

  free energy =  -0.197158719371E+04  energy without entropy=  -0.197183665122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6176: real time    0.4044
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.6219: real time    2.1568
    FORCOR:  cpu time    1.0516: real time    0.2629
    FORHAR:  cpu time    0.6086: real time    0.1522
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.58719371 eV

  energy  without entropy=    -1971.83665122  energy(sigma->0) =    -1971.67034621
 
 d Force =-0.2889890E-01[-0.150E+00, 0.926E-01]  d Energy =-0.2794608E-01-0.953E-03
 d Force =-0.3446473E+01[-0.140E+02, 0.713E+01]  d Ewald  =-0.3447363E+01 0.890E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0514: real time    0.2699


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0381: real time    0.0131

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.587194  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.217993 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5180: real time   10.9043
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   13.9774: real time    3.4952
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  768.3208: real time  195.4090


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7813: real time    0.1970
    SETDIJ:  cpu time    1.1640: real time    0.2914
     EDDAV:  cpu time  133.5715: real time   33.7617
       DOS:  cpu time    0.5098: real time    0.1275
    CHARGE:  cpu time    1.6612: real time    0.4158
    MIXING:  cpu time    0.0493: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time  137.7453: real time   34.8084

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4056310E-01  (-0.2104823E-01)
 number of electron    3072.0001316 magnetization 
 augmentation part      927.5282088 magnetization 

  free energy =  -0.197154662270E+04  energy without entropy=  -0.197179113260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5964: real time    0.1698
    SETDIJ:  cpu time    0.3351: real time    0.0848
     EDDAV:  cpu time  127.2372: real time   32.1458
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6375: real time    0.4095
    MIXING:  cpu time    0.3271: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time  130.1457: real time   32.9092

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2228310E-01  (-0.2266380E-01)
 number of electron    3072.0001316 magnetization 
 augmentation part      927.5195561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4324
  1.7953  1.1494  1.1494  0.9353  0.9353  0.9152  0.7209  0.7209  0.5614  0.5614
  0.4145  0.4145  0.3850  0.0751  0.1006  0.3210  0.3055  0.1277  0.1296  0.1445
  0.1696  0.1696  0.2651  0.1793  0.2468  0.2468  0.2496  0.2352  0.2352  0.1958
  0.2049  0.2049  0.2322  0.2219  0.2147

  free energy =  -0.197156890580E+04  energy without entropy=  -0.197181462619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8124: real time    0.3509
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  119.7435: real time   30.2720
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6127: real time    0.4034
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  122.6378: real time   31.1439

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3989502E-03  (-0.1265104E-02)
 number of electron    3072.0001316 magnetization 
 augmentation part      927.5244599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4306
  1.8070  1.1483  1.1483  0.9476  0.9476  0.9148  0.7353  0.7353  0.5658  0.5658
  0.4721  0.4037  0.4037  0.0751  0.1004  0.3194  0.3059  0.1275  0.1283  0.1425
  0.1649  0.1649  0.2548  0.2548  0.2626  0.1810  0.2475  0.2475  0.1974  0.2037
  0.2037  0.2349  0.2349  0.2164  0.2164  0.2226

  free energy =  -0.197156850685E+04  energy without entropy=  -0.197181320378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3979: real time    0.1052
    SETDIJ:  cpu time    0.3286: real time    0.0824
     EDDAV:  cpu time  127.0486: real time   32.0947
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6323: real time    0.4081
    MIXING:  cpu time    0.1268: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time  129.5506: real time   32.7263

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.1413057E-03  (-0.2430468E-03)
 number of electron    3072.0001316 magnetization 
 augmentation part      927.5246429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4320
  1.8231  1.1165  1.1165  0.9752  0.9752  0.8708  0.8298  0.8298  0.5788  0.5611
  0.5611  0.4092  0.4092  0.0748  0.0983  0.3311  0.1193  0.1276  0.2893  0.2893
  0.1426  0.1598  0.1598  0.2579  0.2579  0.2639  0.1846  0.1846  0.2380  0.2380
  0.2379  0.2043  0.2043  0.2161  0.2161  0.2159  0.2159

  free energy =  -0.197156836554E+04  energy without entropy=  -0.197181314073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3929: real time    0.1022
    SETDIJ:  cpu time    0.3304: real time    0.0830
     EDDAV:  cpu time   87.3080: real time   22.1485
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   88.0479: real time   22.3379

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3906398E-04  (-0.4054859E-04)
 number of electron    3072.0001316 magnetization 
 augmentation part      927.5246429 magnetization 

  free energy =  -0.197156832648E+04  energy without entropy=  -0.197181315040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6038: real time    0.4010
    FORLOC:  cpu time    0.5481: real time    0.1370
    FORNL :  cpu time    8.6581: real time    2.1657
    FORCOR:  cpu time    1.0430: real time    0.2612
    FORHAR:  cpu time    0.6121: real time    0.1523
    MIXING:  cpu time    0.1298: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.56832648 eV

  energy  without entropy=    -1971.81315040  energy(sigma->0) =    -1971.64993445
 
 d Force =-0.1899403E-01[-0.140E+00, 0.102E+00]  d Energy =-0.1886723E-01-0.127E-03
 d Force =-0.2202375E+01[-0.127E+02, 0.831E+01]  d Ewald  =-0.2202971E+01 0.596E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0492: real time    0.2695


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.568326  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.199126 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3775: real time   10.9114
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.9271: real time    3.4824
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  674.7570: real time  171.9177


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1100: real time    0.2795
    SETDIJ:  cpu time    1.2002: real time    0.3014
     EDDAV:  cpu time  135.6662: real time   34.2982
       DOS:  cpu time    0.4397: real time    0.1102
    CHARGE:  cpu time    1.5974: real time    0.3994
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  140.0660: real time   35.4021

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2807557E-01  (-0.2066211E-01)
 number of electron    3072.0001094 magnetization 
 augmentation part      927.5040540 magnetization 

  free energy =  -0.197154028997E+04  energy without entropy=  -0.197177970555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4526: real time    0.1193
    SETDIJ:  cpu time    0.3360: real time    0.0848
     EDDAV:  cpu time  126.9926: real time   32.0830
       DOS:  cpu time    0.0256: real time    0.0072
    CHARGE:  cpu time    1.6189: real time    0.4051
    MIXING:  cpu time    0.1423: real time    0.0359
    --------------------------------------------
      LOOP:  cpu time  129.6254: real time   32.7545

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2146188E-01  (-0.2172918E-01)
 number of electron    3072.0001094 magnetization 
 augmentation part      927.5129322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4329
  1.8305  1.1308  1.1308  0.9673  0.9673  0.8841  0.8841  0.8284  0.6304  0.6304
  0.5396  0.5396  0.4143  0.4143  0.0733  0.0975  0.1190  0.1211  0.2962  0.2962
  0.1489  0.1518  0.1643  0.2792  0.2538  0.2470  0.2470  0.2392  0.2392  0.2463
  0.1823  0.2344  0.1963  0.1996  0.1996  0.2079  0.2143  0.2143  0.2236

  free energy =  -0.197156175185E+04  energy without entropy=  -0.197180079978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8123: real time   11.3466
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  120.8818: real time   30.5535
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6253: real time    0.4067
    MIXING:  cpu time    0.1444: real time    0.0368
    --------------------------------------------
      LOOP:  cpu time  123.7443: real time   42.4092

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2431796E-03  (-0.7706665E-03)
 number of electron    3072.0001095 magnetization 
 augmentation part      927.5184575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4336
  1.7337  1.1675  1.1675  0.9455  0.9455  0.9619  0.7000  0.7000  0.5967  0.5967
  0.3962  0.3962  0.4318  0.0748  0.1012  0.2881  0.2881  0.1265  0.1324  0.1501
  0.2606  0.2606  0.1658  0.1821  0.1821  0.2472  0.2472  0.2391  0.2249  0.2249
  0.1926  0.2233  0.2012  0.2089  0.2137

  free energy =  -0.197156150868E+04  energy without entropy=  -0.197180078094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3855: real time    0.1029
    SETDIJ:  cpu time    0.3458: real time    0.0844
     EDDAV:  cpu time  127.3684: real time   32.1760
       DOS:  cpu time    0.0165: real time    0.0042
    CHARGE:  cpu time    1.6207: real time    0.4053
    MIXING:  cpu time    0.1430: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.9053: real time   32.8181

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1098604E-03  (-0.1554440E-03)
 number of electron    3072.0001094 magnetization 
 augmentation part      927.5192768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4304
  1.7342  1.1791  1.1791  0.9462  0.9462  0.9850  0.7119  0.7119  0.6190  0.6190
  0.3978  0.3978  0.4229  0.0744  0.0918  0.2830  0.2830  0.1265  0.1324  0.1487
  0.2572  0.2572  0.2648  0.1655  0.2449  0.2449  0.1734  0.2390  0.2229  0.2229
  0.1831  0.2149  0.2072  0.2072  0.1988  0.1988

  free energy =  -0.197156161854E+04  energy without entropy=  -0.197180127607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   5)  ---------------------------------------


    POTLOK:  cpu time    0.6519: real time    0.1915
    SETDIJ:  cpu time    0.3383: real time    0.0856
     EDDAV:  cpu time   93.7180: real time   23.7590
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6294: real time    0.4075
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time   96.4603: real time   24.4725

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1348066E-03  (-0.6781428E-04)
 number of electron    3072.0001094 magnetization 
 augmentation part      927.5199147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4346
  1.7330  1.2294  1.1777  0.9576  0.9576  0.9786  0.7486  0.7486  0.6555  0.6555
  0.4034  0.4034  0.4050  0.3554  0.3554  0.0766  0.0921  0.1200  0.1322  0.2833
  0.1440  0.2615  0.2615  0.1591  0.1719  0.2459  0.2459  0.2392  0.2392  0.1870
  0.1870  0.2218  0.2218  0.2151  0.2090  0.2011  0.2011

  free energy =  -0.197156148373E+04  energy without entropy=  -0.197180074232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1061
    SETDIJ:  cpu time    0.3537: real time    0.0909
     EDDAV:  cpu time   78.5808: real time   19.9670
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   79.3589: real time   20.1683

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.8875504E-05  (-0.1878030E-04)
 number of electron    3072.0001094 magnetization 
 augmentation part      927.5199147 magnetization 

  free energy =  -0.197156147485E+04  energy without entropy=  -0.197180077833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6015: real time    0.4004
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6232: real time    2.1572
    FORCOR:  cpu time    1.0463: real time    0.2613
    FORHAR:  cpu time    0.5952: real time    0.1519
    MIXING:  cpu time    0.1280: real time    0.0318
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.56147485 eV

  energy  without entropy=    -1971.80077833  energy(sigma->0) =    -1971.64124268
 
 d Force =-0.7051281E-02[-0.128E+00, 0.114E+00]  d Energy =-0.6851626E-02-0.200E-03
 d Force =-0.6744760E+00[-0.111E+02, 0.979E+01]  d Ewald  =-0.6748543E+00 0.378E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0673: real time    0.2757


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0208: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.561475  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.192275 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6614: real time   10.9183
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.7371: real time    3.4361
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  766.1201: real time  206.0447


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1024: real time    0.2779
    SETDIJ:  cpu time    1.5607: real time    0.3903
     EDDAV:  cpu time  122.4559: real time   30.9841
       DOS:  cpu time    0.0082: real time    0.0085
    CHARGE:  cpu time    1.5678: real time    0.3942
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  126.7445: real time   32.0675

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1275438E-01  (-0.1926914E-01)
 number of electron    3072.0000771 magnetization 
 augmentation part      927.5314566 magnetization 

  free energy =  -0.197154872935E+04  energy without entropy=  -0.197178184591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4062: real time    0.1092
    SETDIJ:  cpu time    0.3454: real time    0.0852
     EDDAV:  cpu time  125.3429: real time   31.6682
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6216: real time    0.4055
    MIXING:  cpu time    0.1401: real time    0.0352
    --------------------------------------------
      LOOP:  cpu time  127.8741: real time   32.3078

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2049925E-01  (-0.2069264E-01)
 number of electron    3072.0000771 magnetization 
 augmentation part      927.5272537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4462
  1.7378  1.5203  1.0758  1.0758  0.9954  0.9954  0.9802  0.7356  0.7356  0.5559
  0.5559  0.5109  0.3930  0.3930  0.0751  0.3534  0.0927  0.1147  0.1277  0.1439
  0.1605  0.2725  0.2725  0.2617  0.2617  0.1724  0.2495  0.2495  0.2395  0.2373
  0.2288  0.2288  0.1869  0.1869  0.1933  0.2127  0.2127  0.2075  0.1995

  free energy =  -0.197156922860E+04  energy without entropy=  -0.197180180436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4034: real time    0.1088
    SETDIJ:  cpu time    0.3272: real time    0.0820
     EDDAV:  cpu time  121.7774: real time   30.7797
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6419: real time    0.4105
    MIXING:  cpu time    0.1494: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  124.3152: real time   31.4223

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3457335E-03  (-0.8232402E-03)
 number of electron    3072.0000771 magnetization 
 augmentation part      927.5227365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4440
  1.8034  1.5246  0.9889  0.9889  0.9310  0.8480  0.8480  0.6783  0.6783  0.5236
  0.5236  0.3991  0.3065  0.3065  0.0755  0.3426  0.1002  0.1228  0.1364  0.2802
  0.1475  0.1639  0.2535  0.2535  0.1767  0.2440  0.2291  0.2291  0.2257  0.2226
  0.1865  0.1956  0.2049  0.2002  0.2002

  free energy =  -0.197156888286E+04  energy without entropy=  -0.197180187360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3930: real time    0.1041
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  121.5339: real time   30.7234
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6266: real time    0.4068
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  124.0232: real time   31.3520

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4382699E-04  (-0.1085052E-03)
 number of electron    3072.0000771 magnetization 
 augmentation part      927.5219207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4401
  1.8031  1.5071  0.9731  0.9731  0.9529  0.9529  0.7508  0.7045  0.7045  0.5388
  0.5388  0.4070  0.3122  0.3122  0.0752  0.3238  0.1004  0.1226  0.2705  0.2705
  0.1364  0.1469  0.2685  0.1635  0.2449  0.2449  0.2298  0.2298  0.1795  0.1795
  0.2262  0.1872  0.2121  0.2048  0.1971  0.1971

  free energy =  -0.197156892669E+04  energy without entropy=  -0.197180156963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4005: real time    0.1043
    SETDIJ:  cpu time    0.3339: real time    0.0844
     EDDAV:  cpu time   77.6909: real time   19.7472
       DOS:  cpu time    0.0283: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   78.4838: real time   19.9542

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.2949475E-04  (-0.1856914E-04)
 number of electron    3072.0000771 magnetization 
 augmentation part      927.5219207 magnetization 

  free energy =  -0.197156889720E+04  energy without entropy=  -0.197180177604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5700: real time    0.3940
    FORLOC:  cpu time    0.5448: real time    0.1372
    FORNL :  cpu time    8.6164: real time    2.1542
    FORCOR:  cpu time    1.0938: real time    0.2777
    FORHAR:  cpu time    0.6362: real time    0.1616
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0240: real time    0.0079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.56889720 eV

  energy  without entropy=    -1971.80177604  energy(sigma->0) =    -1971.64652348
 
 d Force = 0.7054864E-02[-0.113E+00, 0.128E+00]  d Energy = 0.7422343E-02-0.367E-03
 d Force = 0.1096980E+01[-0.932E+01, 0.115E+02]  d Ewald  = 0.1096778E+01 0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2465: real time    5.2391


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.1299: real time    0.0670

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.568897  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.199697 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.0702: real time   13.5253
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.6801: real time    3.4207
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  648.6640: real time  173.1414


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1822: real time    0.2982
    SETDIJ:  cpu time    1.3847: real time    0.3465
     EDDAV:  cpu time  122.9740: real time   31.0843
       DOS:  cpu time    0.4293: real time    0.1480
    CHARGE:  cpu time    1.5484: real time    0.3893
    MIXING:  cpu time    0.0476: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  127.5687: real time   32.2790

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.3610635E-02  (-0.1885354E-01)
 number of electron    3072.0000395 magnetization 
 augmentation part      927.5316746 magnetization 

  free energy =  -0.197157253733E+04  energy without entropy=  -0.197179782559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4089: real time    0.1091
    SETDIJ:  cpu time    0.3373: real time    0.0854
     EDDAV:  cpu time  125.5155: real time   31.7201
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6374: real time    0.4094
    MIXING:  cpu time    0.1347: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  128.0517: real time   32.3621

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1970248E-01  (-0.2004467E-01)
 number of electron    3072.0000395 magnetization 
 augmentation part      927.5247460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4387
  1.7961  1.4987  1.0606  1.0606  0.9263  0.9263  0.7680  0.6380  0.6380  0.6390
  0.6390  0.4012  0.4012  0.2899  0.2899  0.0750  0.3549  0.0980  0.3145  0.1247
  0.1346  0.1458  0.1643  0.1643  0.1804  0.2529  0.2529  0.2575  0.1948  0.1948
  0.2485  0.1983  0.2048  0.2375  0.2306  0.2306  0.2197  0.2197

  free energy =  -0.197159223981E+04  energy without entropy=  -0.197181875138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4138: real time    0.1080
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  121.6357: real time   30.7442
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6380: real time    0.4114
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  124.1692: real time   31.3842

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4823488E-04  (-0.5908600E-03)
 number of electron    3072.0000395 magnetization 
 augmentation part      927.5243217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4439
  1.7915  1.5119  1.0601  1.0601  0.8996  0.8996  0.8057  0.7710  0.7710  0.6529
  0.6529  0.4515  0.4515  0.2856  0.2856  0.0751  0.3358  0.3026  0.3026  0.0980
  0.1244  0.2864  0.1348  0.1453  0.1656  0.1656  0.2505  0.2505  0.2368  0.2305
  0.2305  0.2220  0.2220  0.1842  0.1940  0.1940  0.1949  0.2048  0.2118

  free energy =  -0.197159219157E+04  energy without entropy=  -0.197181800777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4343: real time    0.1134
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time  115.0204: real time   29.0865
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  115.7976: real time   29.2859

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1948635E-04  (-0.7456149E-04)
 number of electron    3072.0000395 magnetization 
 augmentation part      927.5243217 magnetization 

  free energy =  -0.197159221106E+04  energy without entropy=  -0.197181825116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6319: real time    0.4080
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6715: real time    2.1687
    FORCOR:  cpu time    1.5796: real time    0.6533
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1466: real time    0.0367
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.59221106 eV

  energy  without entropy=    -1971.81825116  energy(sigma->0) =    -1971.66755776
 
 d Force = 0.2308197E-01[-0.968E-01, 0.143E+00]  d Energy = 0.2331386E-01-0.232E-03
 d Force = 0.3060264E+01[-0.732E+01, 0.134E+02]  d Ewald  = 0.3060246E+01 0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0889: real time    0.2831


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.592211  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.223011 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.7110: real time   10.8829
    FEWALD:  cpu time    0.1569: real time    0.0387
    ORTHCH:  cpu time   14.1085: real time    3.5294
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  563.3741: real time  143.7448


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3645: real time    0.0958
    SETDIJ:  cpu time    1.2901: real time    0.3204
     EDDAV:  cpu time  127.6559: real time   32.2784
       DOS:  cpu time    0.3707: real time    0.1108
    CHARGE:  cpu time    1.4880: real time    0.3963
    MIXING:  cpu time    0.0900: real time    0.0263
    --------------------------------------------
      LOOP:  cpu time  131.3823: real time   33.2687

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.2279655E-01  (-0.1956442E-01)
 number of electron    3072.0000063 magnetization 
 augmentation part      927.5294267 magnetization 

  free energy =  -0.197161498812E+04  energy without entropy=  -0.197183375995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.9188: real time    0.8480
    SETDIJ:  cpu time    0.3728: real time    0.0973
     EDDAV:  cpu time  125.4788: real time   31.7095
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6399: real time    0.4100
    MIXING:  cpu time    0.1335: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  128.4396: real time   33.0630

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1941017E-01  (-0.1945219E-01)
 number of electron    3072.0000063 magnetization 
 augmentation part      927.5288036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4266
  1.5420  1.5420  1.0243  1.0243  0.8310  0.8310  0.8262  0.7666  0.7666  0.4297
  0.3881  0.3881  0.3280  0.3280  0.0749  0.0970  0.2396  0.2396  0.1312  0.1417
  0.1485  0.2775  0.1641  0.1698  0.1789  0.1929  0.1929  0.2468  0.2468  0.2327
  0.2327  0.2082  0.2191  0.2406  0.2368  0.2308

  free energy =  -0.197163439828E+04  energy without entropy=  -0.197185325867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4497: real time    0.1240
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  120.3127: real time   30.4083
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6215: real time    0.4054
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  122.8548: real time   31.0555

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2434433E-03  (-0.7237500E-03)
 number of electron    3072.0000063 magnetization 
 augmentation part      927.5311319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4319
  1.5448  1.5448  1.0353  1.0353  0.8992  0.8992  0.8168  0.8168  0.7009  0.5074
  0.5074  0.4304  0.3546  0.3546  0.0736  0.0942  0.1125  0.2387  0.2387  0.1417
  0.1458  0.2660  0.2660  0.2457  0.2457  0.1636  0.2485  0.2361  0.2361  0.2313
  0.1716  0.1738  0.2172  0.2077  0.1911  0.1911  0.1954

  free energy =  -0.197163415484E+04  energy without entropy=  -0.197185289242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4007: real time    0.1045
    SETDIJ:  cpu time    0.3362: real time    0.0851
     EDDAV:  cpu time  121.9891: real time   30.8306
       DOS:  cpu time    0.0218: real time    0.0059
    CHARGE:  cpu time    1.6300: real time    0.4076
    MIXING:  cpu time    0.1325: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  124.5126: real time   31.4677

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2365583E-04  (-0.1321485E-03)
 number of electron    3072.0000063 magnetization 
 augmentation part      927.5315189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4337
  1.5408  1.5408  1.0427  1.0427  1.0065  1.0065  0.8182  0.8182  0.7123  0.5455
  0.5455  0.4363  0.3528  0.3528  0.0733  0.0980  0.0980  0.2311  0.2311  0.2656
  0.2656  0.2500  0.2500  0.1398  0.1455  0.1561  0.1683  0.1705  0.2501  0.2376
  0.2376  0.2313  0.1906  0.1906  0.2173  0.2114  0.2055  0.2055

  free energy =  -0.197163417850E+04  energy without entropy=  -0.197185287460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4655: real time    0.1244
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   81.6431: real time   20.7358
       DOS:  cpu time    0.0371: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time   82.4894: real time   20.9586

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.5921163E-04  (-0.3027966E-04)
 number of electron    3072.0000063 magnetization 
 augmentation part      927.5315189 magnetization 

  free energy =  -0.197163411929E+04  energy without entropy=  -0.197185292173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5547: real time    0.3902
    FORLOC:  cpu time    0.5466: real time    0.1367
    FORNL :  cpu time    8.6179: real time    2.1612
    FORCOR:  cpu time    1.0587: real time    0.2662
    FORHAR:  cpu time    0.6101: real time    0.1520
    MIXING:  cpu time    0.1341: real time    0.0335
    OFIELD:  cpu time    0.0131: real time    0.0043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.63411929 eV

  energy  without entropy=    -1971.85292173  energy(sigma->0) =    -1971.70705343
 
 d Force = 0.4157884E-01[-0.772E-01, 0.160E+00]  d Energy = 0.4190823E-01-0.329E-03
 d Force = 0.5153524E+01[-0.521E+01, 0.155E+02]  d Ewald  = 0.5153617E+01-0.929E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2559: real time    1.9688


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0682: real time    0.0332

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.634119  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.264919 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3920: real time   17.2746
    FEWALD:  cpu time    0.1558: real time    0.0399
    ORTHCH:  cpu time   14.0346: real time    3.5104
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  657.6255: real time  176.5726


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8384: real time    0.2138
    SETDIJ:  cpu time    1.1658: real time    0.2924
     EDDAV:  cpu time  132.8780: real time   33.5845
       DOS:  cpu time    0.7290: real time    0.1941
    CHARGE:  cpu time    1.5605: real time    0.3925
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  137.2216: real time   34.6898

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3881148E-01  (-0.2302772E-01)
 number of electron    3071.9999830 magnetization 
 augmentation part      927.5440950 magnetization 

  free energy =  -0.197167298998E+04  energy without entropy=  -0.197188550505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4041: real time    0.1076
    SETDIJ:  cpu time    0.3280: real time    0.0821
     EDDAV:  cpu time  127.1755: real time   32.1277
       DOS:  cpu time    0.0220: real time    0.0060
    CHARGE:  cpu time    1.6187: real time    0.4048
    MIXING:  cpu time    0.2266: real time    0.0631
    --------------------------------------------
      LOOP:  cpu time  129.9691: real time   32.8560

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2293984E-01  (-0.2309994E-01)
 number of electron    3071.9999830 magnetization 
 augmentation part      927.5405996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4409
  1.6483  1.4270  1.0796  1.0796  0.9397  0.9397  0.8259  0.6496  0.6496  0.6688
  0.3952  0.0780  0.3478  0.0948  0.3124  0.3124  0.1228  0.1386  0.2690  0.2690
  0.2743  0.1539  0.1663  0.1709  0.2230  0.2230  0.1867  0.2487  0.2384  0.2384
  0.1988  0.2058  0.2263  0.2135  0.2170

  free energy =  -0.197169592981E+04  energy without entropy=  -0.197190814499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time    1.4334: real time    1.8192
    SETDIJ:  cpu time    0.3400: real time    0.0864
     EDDAV:  cpu time  129.8976: real time   32.8080
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6288: real time    0.4075
    MIXING:  cpu time    0.1142: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time  133.2355: real time   35.0916

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.7959479E-04  (-0.7007169E-03)
 number of electron    3071.9999830 magnetization 
 augmentation part      927.5398317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4431
  1.6761  1.4286  1.0868  1.0868  0.9481  0.9481  0.8105  0.6531  0.6531  0.6639
  0.5891  0.0780  0.0953  0.3649  0.1243  0.2887  0.2887  0.3182  0.1422  0.2802
  0.2802  0.1515  0.1679  0.1711  0.2240  0.2240  0.2529  0.2504  0.2359  0.2306
  0.2306  0.1888  0.1917  0.2054  0.2063  0.2158

  free energy =  -0.197169585022E+04  energy without entropy=  -0.197190818927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4916: real time    0.1359
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  115.2257: real time   29.1460
       DOS:  cpu time    0.0160: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  116.0597: real time   29.3678

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1438434E-04  (-0.7745272E-04)
 number of electron    3071.9999830 magnetization 
 augmentation part      927.5398317 magnetization 

  free energy =  -0.197169586460E+04  energy without entropy=  -0.197190806318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6148: real time    0.4011
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6778: real time    2.1700
    FORCOR:  cpu time    1.0455: real time    0.2618
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1252: real time    0.0313
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.69586460 eV

  energy  without entropy=    -1971.90806318  energy(sigma->0) =    -1971.76659746
 
 d Force = 0.6133235E-01[-0.577E-01, 0.180E+00]  d Energy = 0.6174532E-01-0.413E-03
 d Force = 0.7300784E+01[-0.305E+01, 0.177E+02]  d Ewald  = 0.7301042E+01-0.258E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0753: real time    0.2784


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0221: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.695865  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.326664 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2374: real time   10.8867
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9906: real time    3.4995
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  583.5814: real time  150.1283


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8323: real time    0.2099
    SETDIJ:  cpu time    1.2919: real time    0.3235
     EDDAV:  cpu time  124.2941: real time   31.4139
       DOS:  cpu time    0.4690: real time    0.1173
    CHARGE:  cpu time    1.5905: real time    0.3977
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  128.5270: real time   32.4747

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.6376627E-01  (-0.1816820E-01)
 number of electron    3071.9999574 magnetization 
 augmentation part      927.5481305 magnetization 

  free energy =  -0.197175961649E+04  energy without entropy=  -0.197196600701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4069: real time    0.1092
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  127.1387: real time   32.1237
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6149: real time    0.4039
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  129.6376: real time   32.7563

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1883733E-01  (-0.1916560E-01)
 number of electron    3071.9999574 magnetization 
 augmentation part      927.5451781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4374
  1.6862  1.4314  1.0922  1.0922  0.9559  0.9559  0.8056  0.6514  0.6514  0.6791
  0.5883  0.3838  0.3342  0.3342  0.0784  0.0921  0.3411  0.1259  0.3073  0.1391
  0.1515  0.1634  0.1686  0.2401  0.2401  0.2642  0.2465  0.2465  0.2264  0.2264
  0.1908  0.1988  0.2083  0.2083  0.2061  0.2481  0.2244  0.2373

  free energy =  -0.197177845381E+04  energy without entropy=  -0.197198435678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3964: real time    0.1060
    SETDIJ:  cpu time    0.3596: real time    0.0928
     EDDAV:  cpu time  121.4812: real time   30.7026
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6316: real time    0.4080
    MIXING:  cpu time    0.1349: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  124.0214: real time   31.3477

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1654128E-03  (-0.6706929E-03)
 number of electron    3071.9999574 magnetization 
 augmentation part      927.5470073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4417
  1.6902  1.4526  1.1226  1.1226  0.9715  0.9715  0.8139  0.6766  0.6556  0.6556
  0.5948  0.5948  0.0781  0.3721  0.3624  0.0926  0.3184  0.3184  0.1171  0.1389
  0.2573  0.2573  0.1510  0.1614  0.1696  0.1812  0.2638  0.2333  0.2333  0.2495
  0.2495  0.1911  0.2064  0.2064  0.2023  0.2030  0.2245  0.2305  0.2361

  free energy =  -0.197177828840E+04  energy without entropy=  -0.197198502266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1041
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  120.2951: real time   30.4118
       DOS:  cpu time    0.0160: real time    0.0041
    CHARGE:  cpu time    1.6244: real time    0.4040
    MIXING:  cpu time    0.1492: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  122.8115: real time   31.0431

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1801632E-04  (-0.1052292E-03)
 number of electron    3071.9999574 magnetization 
 augmentation part      927.5480628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4388
  1.6249  1.3139  1.1211  1.1211  0.8268  0.8268  0.7099  0.7099  0.6289  0.6289
  0.5594  0.3742  0.0856  0.3112  0.3112  0.1226  0.2484  0.2484  0.1479  0.1610
  0.1610  0.1695  0.2626  0.2510  0.2510  0.2405  0.2405  0.1999  0.1999  0.1991
  0.2049  0.2218  0.2218  0.2315  0.2217

  free energy =  -0.197177830641E+04  energy without entropy=  -0.197198479415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3976: real time    0.1065
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time   87.2694: real time   22.1371
       DOS:  cpu time    0.0169: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   88.0094: real time   22.3294

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.9071548E-05  (-0.3831060E-04)
 number of electron    3071.9999574 magnetization 
 augmentation part      927.5480628 magnetization 

  free energy =  -0.197177829734E+04  energy without entropy=  -0.197198501998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6234: real time    0.4059
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6640: real time    2.1671
    FORCOR:  cpu time    1.0629: real time    0.2667
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1216: real time    0.0304
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.77829734 eV

  energy  without entropy=    -1971.98501998  energy(sigma->0) =    -1971.84720489
 
 d Force = 0.8212453E-01[-0.355E-01, 0.200E+00]  d Energy = 0.8243274E-01-0.308E-03
 d Force = 0.9423148E+01[-0.936E+00, 0.198E+02]  d Ewald  = 0.9423500E+01-0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0593: real time    0.2733


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0079: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.778297  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.409097 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5140: real time   10.9030
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   13.7325: real time    3.4347
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  659.8891: real time  167.9689


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5270: real time    0.3835
    SETDIJ:  cpu time    1.2069: real time    0.3019
     EDDAV:  cpu time  125.6523: real time   31.7742
       DOS:  cpu time    0.0094: real time    0.0096
    CHARGE:  cpu time    1.5482: real time    0.3892
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  129.9924: real time   32.8706

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.8407119E-01  (-0.1790734E-01)
 number of electron    3071.9999507 magnetization 
 augmentation part      927.5611510 magnetization 

  free energy =  -0.197186237760E+04  energy without entropy=  -0.197206457540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1087
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  125.7666: real time   31.7770
       DOS:  cpu time    0.0163: real time    0.0041
    CHARGE:  cpu time    1.6370: real time    0.4093
    MIXING:  cpu time    0.1290: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  128.2844: real time   32.4133

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2009976E-01  (-0.2028904E-01)
 number of electron    3071.9999507 magnetization 
 augmentation part      927.5621328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4325
  1.6486  1.3442  1.1247  1.1247  0.8219  0.8219  0.7072  0.7072  0.6265  0.6265
  0.6050  0.3805  0.0841  0.3266  0.3266  0.1166  0.2781  0.2781  0.1498  0.1566
  0.1566  0.1657  0.2689  0.2689  0.2476  0.2476  0.1880  0.2484  0.1995  0.1995
  0.2275  0.2275  0.2037  0.2143  0.2330  0.2243  0.2262

  free energy =  -0.197188247736E+04  energy without entropy=  -0.197208501893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3941: real time    0.1029
    SETDIJ:  cpu time    0.3327: real time    0.0840
     EDDAV:  cpu time  122.1112: real time   30.8599
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6166: real time    0.4051
    MIXING:  cpu time    0.1239: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  124.5936: real time   31.4884

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2360045E-03  (-0.6896030E-03)
 number of electron    3071.9999507 magnetization 
 augmentation part      927.5627566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4382
  1.6449  1.3376  1.1326  1.1326  0.8446  0.8446  0.6931  0.6931  0.7298  0.7298
  0.6268  0.4028  0.4028  0.3761  0.0855  0.3061  0.3061  0.1160  0.1436  0.2582
  0.2582  0.1588  0.1588  0.1635  0.2544  0.2544  0.2479  0.1878  0.1954  0.1954
  0.2215  0.2215  0.2023  0.2128  0.2330  0.2268  0.2268  0.2248

  free energy =  -0.197188224135E+04  energy without entropy=  -0.197208445328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4111: real time    0.1068
    SETDIJ:  cpu time    0.3335: real time    0.0836
     EDDAV:  cpu time  120.5822: real time   30.4766
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  121.3450: real time   30.6712

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4057871E-04  (-0.9262249E-04)
 number of electron    3071.9999507 magnetization 
 augmentation part      927.5627566 magnetization 

  free energy =  -0.197188228193E+04  energy without entropy=  -0.197208487011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6156: real time    0.4039
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6509: real time    2.1633
    FORCOR:  cpu time    1.0524: real time    0.2637
    FORHAR:  cpu time    0.6082: real time    0.1520
    MIXING:  cpu time    0.1347: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.88228193 eV

  energy  without entropy=    -1972.08487011  energy(sigma->0) =    -1971.94981132
 
 d Force = 0.1037364E+00[-0.141E-01, 0.222E+00]  d Energy = 0.1039846E+00-0.248E-03
 d Force = 0.1145229E+02[ 0.107E+01, 0.218E+02]  d Ewald  = 0.1145287E+02-0.580E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0610: real time    0.2735


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.882282  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.513082 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4457: real time   10.8933
    FEWALD:  cpu time    0.1511: real time    0.0384
    ORTHCH:  cpu time   13.9689: real time    3.4929
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  570.9794: real time  145.4383


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8205: real time    0.2083
    SETDIJ:  cpu time    1.1510: real time    0.2888
     EDDAV:  cpu time  130.8780: real time   33.0785
       DOS:  cpu time    0.3920: real time    0.1105
    CHARGE:  cpu time    1.5534: real time    0.3908
    MIXING:  cpu time    0.0490: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time  134.8461: real time   34.0899

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1049893E+00  (-0.1857652E-01)
 number of electron    3071.9999643 magnetization 
 augmentation part      927.5865329 magnetization 

  free energy =  -0.197198723069E+04  energy without entropy=  -0.197218742465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4443: real time    0.1201
    SETDIJ:  cpu time    0.3560: real time    0.0917
     EDDAV:  cpu time  127.4796: real time   32.2050
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6315: real time    0.4079
    MIXING:  cpu time    0.1488: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  130.0776: real time   32.8665

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1949990E-01  (-0.1954006E-01)
 number of electron    3071.9999643 magnetization 
 augmentation part      927.5791060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4163
  1.3717  1.3376  1.0337  1.0337  0.8939  0.8939  0.6643  0.6643  0.5319  0.5319
  0.3435  0.3435  0.0897  0.3399  0.1248  0.2662  0.2662  0.1529  0.1600  0.1600
  0.1720  0.2610  0.2578  0.2444  0.2444  0.2416  0.2416  0.1917  0.2289  0.2289
  0.2142  0.2142  0.2231  0.2018  0.2018

  free energy =  -0.197200673059E+04  energy without entropy=  -0.197220771545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4079: real time    0.1088
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  121.8718: real time   30.8006
       DOS:  cpu time    0.0184: real time    0.0048
    CHARGE:  cpu time    1.6203: real time    0.4052
    MIXING:  cpu time    0.1235: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  124.3716: real time   31.4331

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3422414E-03  (-0.7844011E-03)
 number of electron    3071.9999643 magnetization 
 augmentation part      927.5794369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4163
  1.4040  1.3266  1.0524  1.0524  0.8875  0.8875  0.6755  0.6755  0.5272  0.5272
  0.3926  0.3926  0.3395  0.3395  0.0903  0.1197  0.2697  0.2697  0.1484  0.1507
  0.1593  0.2698  0.1738  0.2304  0.2304  0.2494  0.1903  0.1903  0.1980  0.2011
  0.2300  0.2300  0.2366  0.2178  0.2283  0.2234

  free energy =  -0.197200638835E+04  energy without entropy=  -0.197220627766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4137: real time    0.1098
    SETDIJ:  cpu time    0.3308: real time    0.0833
     EDDAV:  cpu time  121.7638: real time   30.7769
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6312: real time    0.4079
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  124.2817: real time   31.4133

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4925166E-04  (-0.1578116E-03)
 number of electron    3071.9999643 magnetization 
 augmentation part      927.5815672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4137
  1.4259  1.3181  1.0694  1.0694  0.8838  0.8838  0.6876  0.6876  0.5623  0.5623
  0.4170  0.4170  0.3424  0.3424  0.0898  0.1048  0.1270  0.2695  0.2695  0.1515
  0.1515  0.1589  0.2695  0.1738  0.2271  0.2271  0.2493  0.1908  0.2000  0.2000
  0.2014  0.2325  0.2325  0.2386  0.2179  0.2255  0.2286

  free energy =  -0.197200643760E+04  energy without entropy=  -0.197220671661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4762: real time    0.1252
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time   82.1663: real time   20.8669
       DOS:  cpu time    0.0178: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   82.9883: real time   21.0789

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.7061911E-04  (-0.5713665E-04)
 number of electron    3071.9999643 magnetization 
 augmentation part      927.5815672 magnetization 

  free energy =  -0.197200636698E+04  energy without entropy=  -0.197220677949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6108: real time    0.4027
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6772: real time    2.1698
    FORCOR:  cpu time    1.0556: real time    0.2649
    FORHAR:  cpu time    0.6057: real time    0.1515
    MIXING:  cpu time    0.1304: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.00636698 eV

  energy  without entropy=    -1972.20677949  energy(sigma->0) =    -1972.07317115
 
 d Force = 0.1233997E+00[ 0.507E-02, 0.242E+00]  d Energy = 0.1240851E+00-0.685E-03
 d Force = 0.1329426E+02[ 0.288E+01, 0.237E+02]  d Ewald  = 0.1329493E+02-0.669E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1015: real time    0.2872


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0362: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.006367  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.637167 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2550: real time   10.8857
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.6901: real time    3.4244
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  662.9423: real time  168.8231


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7691: real time    0.1959
    SETDIJ:  cpu time    1.5500: real time    0.3922
     EDDAV:  cpu time  130.5802: real time   32.9770
       DOS:  cpu time    0.3954: real time    0.1138
    CHARGE:  cpu time    1.5605: real time    0.3925
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  134.9054: real time   34.0841

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1193537E+00  (-0.2016679E-01)
 number of electron    3071.9999676 magnetization 
 augmentation part      927.6003816 magnetization 

  free energy =  -0.197212579132E+04  energy without entropy=  -0.197232642250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4049: real time    0.1080
    SETDIJ:  cpu time    0.3358: real time    0.0848
     EDDAV:  cpu time  128.9086: real time   32.5573
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6243: real time    0.4063
    MIXING:  cpu time    0.1296: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  131.4175: real time   33.1944

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2189006E-01  (-0.2183444E-01)
 number of electron    3071.9999676 magnetization 
 augmentation part      927.5918677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4080
  1.4546  1.3101  1.0952  1.0952  0.8839  0.8839  0.7123  0.7123  0.5390  0.5390
  0.4584  0.4584  0.3373  0.3373  0.0826  0.0878  0.1183  0.3005  0.2648  0.2648
  0.1452  0.1554  0.1554  0.2170  0.2170  0.2675  0.1736  0.2529  0.2425  0.2312
  0.2312  0.2270  0.2251  0.2251  0.1908  0.2141  0.2006  0.2006  0.2025

  free energy =  -0.197214768138E+04  energy without entropy=  -0.197234888810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4107: real time    0.1075
    SETDIJ:  cpu time    0.3336: real time    0.0828
     EDDAV:  cpu time  124.9838: real time   31.5783
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6281: real time    0.4071
    MIXING:  cpu time    0.1497: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  127.5257: real time   32.2178

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6137969E-03  (-0.9446037E-03)
 number of electron    3071.9999676 magnetization 
 augmentation part      927.5914767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3895
  1.1156  1.1156  0.9798  0.9798  0.8358  0.8358  0.7162  0.5738  0.4961  0.4961
  0.3204  0.3204  0.0807  0.3241  0.3241  0.1095  0.1164  0.1440  0.2872  0.2797
  0.2797  0.1614  0.1614  0.2036  0.2036  0.1873  0.1873  0.2410  0.2410  0.2384
  0.2323  0.2022  0.2086  0.2173  0.2173

  free energy =  -0.197214706759E+04  energy without entropy=  -0.197234760606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4013: real time    0.1043
    SETDIJ:  cpu time    0.3333: real time    0.0842
     EDDAV:  cpu time  125.9671: real time   31.8302
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6227: real time    0.4058
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.4657: real time   32.4599

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.7693516E-04  (-0.1368119E-03)
 number of electron    3071.9999676 magnetization 
 augmentation part      927.5914286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3886
  1.1154  1.1154  0.9825  0.9825  0.8701  0.8701  0.7171  0.6137  0.4986  0.4986
  0.3371  0.3371  0.0801  0.3189  0.3189  0.1096  0.1165  0.1355  0.2981  0.2808
  0.2808  0.1621  0.1625  0.2059  0.2059  0.1833  0.1833  0.2408  0.2408  0.2455
  0.2379  0.1990  0.2050  0.2133  0.2133  0.2151

  free energy =  -0.197214714452E+04  energy without entropy=  -0.197234778510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4010: real time    0.1076
    SETDIJ:  cpu time    0.3455: real time    0.0851
     EDDAV:  cpu time   84.2637: real time   21.3915
       DOS:  cpu time    0.5378: real time   90.4565
    --------------------------------------------
      LOOP:  cpu time   85.5456: real time  112.0449

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4388241E-04  (-0.3485947E-04)
 number of electron    3071.9999676 magnetization 
 augmentation part      927.5914286 magnetization 

  free energy =  -0.197214710064E+04  energy without entropy=  -0.197234770710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5651: real time    0.3928
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.4900: real time    2.1236
    FORCOR:  cpu time    1.0578: real time    0.2650
    FORHAR:  cpu time    0.6078: real time    0.1520
    MIXING:  cpu time    0.1265: real time    0.0316
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.14710064 eV

  energy  without entropy=    -1972.34770710  energy(sigma->0) =    -1972.21396946
 
 d Force = 0.1401742E+00[ 0.213E-01, 0.259E+00]  d Energy = 0.1407337E+00-0.559E-03
 d Force = 0.1487019E+02[ 0.441E+01, 0.253E+02]  d Ewald  = 0.1487107E+02-0.878E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0657: real time    0.2757


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0219: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.147101  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.777900 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4274: real time   11.0370
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   14.0184: real time    3.5114
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  674.6836: real time  262.1951


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2221: real time    0.3235
    SETDIJ:  cpu time    1.1499: real time    0.2884
     EDDAV:  cpu time  125.7708: real time   31.8249
       DOS:  cpu time    0.4831: real time    0.1974
    CHARGE:  cpu time    1.5604: real time    0.3924
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  130.2358: real time   33.0390

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1330604E+00  (-0.1983207E-01)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.5983928 magnetization 

  free energy =  -0.197228020491E+04  energy without entropy=  -0.197248369149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4045: real time    0.1057
    SETDIJ:  cpu time    0.3334: real time    0.0840
     EDDAV:  cpu time  125.6596: real time   31.7517
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6379: real time    0.4095
    MIXING:  cpu time    0.1345: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  128.1878: real time   32.3892

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2128724E-01  (-0.2138431E-01)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.6005158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3909
  1.1396  1.1396  1.0149  1.0149  0.8680  0.8680  0.7273  0.5837  0.5837  0.5919
  0.3941  0.3941  0.3735  0.0748  0.2828  0.2828  0.1032  0.1132  0.1326  0.2805
  0.2805  0.1597  0.1597  0.2579  0.2102  0.2102  0.2403  0.2403  0.2440  0.2440
  0.1831  0.1831  0.2338  0.1972  0.2077  0.2130  0.2130  0.2153

  free energy =  -0.197230149215E+04  energy without entropy=  -0.197250401953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4016: real time    0.1048
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  125.0184: real time   31.5961
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6217: real time    0.4057
    MIXING:  cpu time    0.1293: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  127.5117: real time   32.2259

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3199541E-03  (-0.7899986E-03)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.6057469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3935
  1.1282  1.1282  1.0100  1.0100  0.9125  0.9125  0.7286  0.5786  0.5786  0.5594
  0.5594  0.3823  0.3823  0.0794  0.3281  0.2960  0.2960  0.1001  0.1054  0.1319
  0.2823  0.2823  0.1584  0.1584  0.2063  0.2063  0.2497  0.2497  0.2426  0.2426
  0.1871  0.1871  0.1855  0.2356  0.2021  0.2250  0.2117  0.2142  0.2142

  free energy =  -0.197230117220E+04  energy without entropy=  -0.197250457653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4105: real time    0.1059
    SETDIJ:  cpu time    0.3352: real time    0.0845
     EDDAV:  cpu time  120.4931: real time   30.4594
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6366: real time    0.4092
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  123.0451: real time   31.1011

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.3070018E-04  (-0.1093103E-03)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.6059406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3828
  1.0510  1.0510  0.9552  0.8677  0.8677  0.6930  0.6930  0.5424  0.5424  0.5865
  0.3664  0.3664  0.0862  0.1019  0.1135  0.3136  0.3136  0.1416  0.2495  0.2495
  0.2663  0.2663  0.1581  0.2474  0.2274  0.2274  0.1836  0.1863  0.1863  0.2358
  0.2293  0.2078  0.2078  0.2147  0.2025

  free energy =  -0.197230120290E+04  energy without entropy=  -0.197250434900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4112: real time    0.1075
    SETDIJ:  cpu time    0.3261: real time    0.0820
     EDDAV:  cpu time   80.3089: real time   20.4024
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.0621: real time   20.5958

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3452186E-04  (-0.2272221E-04)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.6059406 magnetization 

  free energy =  -0.197230116838E+04  energy without entropy=  -0.197250445920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6034: real time    0.4009
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6301: real time    2.1584
    FORCOR:  cpu time    1.0470: real time    0.2613
    FORHAR:  cpu time    0.6003: real time    0.1518
    MIXING:  cpu time    0.1259: real time    0.0299
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.30116838 eV

  energy  without entropy=    -1972.50445920  energy(sigma->0) =    -1972.36893198
 
 d Force = 0.1533502E+00[ 0.337E-01, 0.273E+00]  d Energy = 0.1540677E+00-0.718E-03
 d Force = 0.1611475E+02[ 0.560E+01, 0.266E+02]  d Ewald  = 0.1611576E+02-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0511: real time    0.2715


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.301168  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.931968 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.3290: real time   10.8960
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9881: real time    3.4980
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time  657.6161: real time  169.7495


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0838: real time    0.2734
    SETDIJ:  cpu time    0.3323: real time    0.0832
     EDDAV:  cpu time  131.7763: real time   33.3186
       DOS:  cpu time    0.6256: real time    0.1565
    CHARGE:  cpu time    1.5766: real time    0.3947
    MIXING:  cpu time    0.0474: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  135.4424: real time   34.2383

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1437763E+00  (-0.1808102E-01)
 number of electron    3071.9999476 magnetization 
 augmentation part      927.6254552 magnetization 

  free energy =  -0.197244497922E+04  energy without entropy=  -0.197265272903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4147: real time    0.1090
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  127.8672: real time   32.3280
       DOS:  cpu time    0.0163: real time    0.0041
    CHARGE:  cpu time    1.6177: real time    0.4045
    MIXING:  cpu time    0.1301: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  130.3749: real time   32.9600

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1926150E-01  (-0.1954497E-01)
 number of electron    3071.9999476 magnetization 
 augmentation part      927.6215522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3858
  1.0550  1.0550  1.0127  0.8923  0.8923  0.7000  0.7000  0.5260  0.5260  0.5636
  0.4595  0.3738  0.3738  0.3491  0.3491  0.0866  0.1016  0.1135  0.3033  0.1388
  0.2622  0.2622  0.1595  0.2407  0.2407  0.1742  0.2090  0.2090  0.2427  0.2337
  0.2337  0.2315  0.1881  0.1881  0.2122  0.2122  0.2021

  free energy =  -0.197246424072E+04  energy without entropy=  -0.197267220927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4028: real time    0.1065
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  125.8052: real time   31.7932
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6371: real time    0.4093
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  128.3221: real time   32.4285

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.6024260E-05  (-0.5066684E-03)
 number of electron    3071.9999475 magnetization 
 augmentation part      927.6201828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3918
  1.0781  1.0412  1.0412  0.8872  0.8872  0.7931  0.6329  0.6329  0.5533  0.5533
  0.6200  0.3922  0.3922  0.3488  0.3488  0.0850  0.0981  0.1136  0.3090  0.1408
  0.1595  0.2652  0.2652  0.2473  0.2473  0.2175  0.2175  0.2478  0.2368  0.2368
  0.2271  0.1777  0.1859  0.1859  0.2106  0.2106  0.1997  0.2027

  free energy =  -0.197246424674E+04  energy without entropy=  -0.197267220682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4108: real time    0.1084
    SETDIJ:  cpu time    0.3310: real time    0.0833
     EDDAV:  cpu time  108.8200: real time   27.5416
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  109.5800: real time   27.7380

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.8345232E-06  (-0.6841773E-04)
 number of electron    3071.9999475 magnetization 
 augmentation part      927.6201828 magnetization 

  free energy =  -0.197246424758E+04  energy without entropy=  -0.197267221386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6008: real time    0.4005
    FORLOC:  cpu time    0.5504: real time    0.1376
    FORNL :  cpu time    8.6264: real time    2.1575
    FORCOR:  cpu time    1.0493: real time    0.2622
    FORHAR:  cpu time    0.5961: real time    0.1518
    MIXING:  cpu time    0.1289: real time    0.0328
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.46424758 eV

  energy  without entropy=    -1972.67221386  energy(sigma->0) =    -1972.53356967
 
 d Force = 0.1617837E+00[ 0.410E-01, 0.283E+00]  d Energy = 0.1630792E+00-0.130E-02
 d Force = 0.1696756E+02[ 0.639E+01, 0.275E+02]  d Ewald  = 0.1696872E+02-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0786: real time    0.2788


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0351: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.464248  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.095047 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.1459: real time   10.8793
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   13.8919: real time    3.4736
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time  570.0875: real time  145.3252


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7743: real time    0.2008
    SETDIJ:  cpu time    1.3680: real time    0.3422
     EDDAV:  cpu time  128.7464: real time   32.5689
       DOS:  cpu time    0.0034: real time    0.0037
    CHARGE:  cpu time    1.6473: real time    0.4141
    MIXING:  cpu time    0.0484: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  132.5901: real time   33.5424

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1475694E+00  (-0.1822786E-01)
 number of electron    3071.9999473 magnetization 
 augmentation part      927.6355496 magnetization 

  free energy =  -0.197261181611E+04  energy without entropy=  -0.197282604576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3941: real time    0.1052
    SETDIJ:  cpu time    0.3349: real time    0.0846
     EDDAV:  cpu time  125.3404: real time   31.6726
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6250: real time    0.4063
    MIXING:  cpu time    0.1505: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  127.8617: real time   32.3106

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1926554E-01  (-0.1952728E-01)
 number of electron    3071.9999473 magnetization 
 augmentation part      927.6340975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3763
  0.9591  0.9591  0.8589  0.8589  0.7698  0.7698  0.6986  0.6986  0.4798  0.4798
  0.3513  0.3513  0.3182  0.3182  0.0841  0.1120  0.1210  0.1439  0.2779  0.2779
  0.2732  0.2467  0.2467  0.2442  0.2442  0.2200  0.2200  0.1776  0.1866  0.1866
  0.1978  0.1978  0.2221  0.2100  0.2100

  free energy =  -0.197263108166E+04  energy without entropy=  -0.197284524202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4217: real time    0.1105
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  121.4033: real time   30.6826
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6282: real time    0.4071
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  123.9227: real time   31.3179

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.7972785E-04  (-0.6059426E-03)
 number of electron    3071.9999473 magnetization 
 augmentation part      927.6362657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3831
  0.9878  0.9878  0.9080  0.9080  0.7416  0.7416  0.7649  0.7649  0.5173  0.5173
  0.3681  0.3681  0.3598  0.3598  0.0827  0.1146  0.1191  0.1337  0.2908  0.2523
  0.2523  0.2577  0.2577  0.2413  0.2413  0.1811  0.1853  0.1853  0.2200  0.2200
  0.1990  0.1990  0.2223  0.2174  0.2174  0.2048

  free energy =  -0.197263100193E+04  energy without entropy=  -0.197284530985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4148: real time    0.1089
    SETDIJ:  cpu time    0.3345: real time    0.0844
     EDDAV:  cpu time  120.2705: real time   30.4044
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  121.0377: real time   30.6023

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1265306E-04  (-0.9665236E-04)
 number of electron    3071.9999473 magnetization 
 augmentation part      927.6362657 magnetization 

  free energy =  -0.197263101458E+04  energy without entropy=  -0.197284519098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6069: real time    0.4018
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6389: real time    2.1605
    FORCOR:  cpu time    1.0823: real time    0.2733
    FORHAR:  cpu time    0.6083: real time    0.1522
    MIXING:  cpu time    0.1254: real time    0.0314
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.63101458 eV

  energy  without entropy=    -1972.84519098  energy(sigma->0) =    -1972.70240671
 
 d Force = 0.1657894E+00[ 0.449E-01, 0.287E+00]  d Energy = 0.1667670E+00-0.978E-03
 d Force = 0.1738288E+02[ 0.674E+01, 0.280E+02]  d Ewald  = 0.1738408E+02-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0809: real time    0.2802


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.631015  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.261814 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4990: real time   10.9715
    FEWALD:  cpu time    0.1570: real time    0.0379
    ORTHCH:  cpu time   14.0189: real time    3.5089
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time  573.0458: real time  146.0542


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2603: real time    0.3177
    SETDIJ:  cpu time    1.4039: real time    0.3511
     EDDAV:  cpu time  131.7659: real time   33.2735
       DOS:  cpu time    0.5641: real time    0.1411
    CHARGE:  cpu time    1.5702: real time    0.3926
    MIXING:  cpu time    0.0469: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  136.6144: real time   34.4887

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1455956E+00  (-0.1918341E-01)
 number of electron    3071.9999509 magnetization 
 augmentation part      927.6593480 magnetization 

  free energy =  -0.197277659752E+04  energy without entropy=  -0.197299857317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4538: real time    0.1184
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  125.3506: real time   31.6740
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6114: real time    0.4029
    MIXING:  cpu time    0.1206: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  127.8778: real time   32.3139

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2080530E-01  (-0.2060311E-01)
 number of electron    3071.9999510 magnetization 
 augmentation part      927.6560619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3822
  1.0719  1.0719  0.9322  0.9322  0.7897  0.7897  0.7530  0.7530  0.5103  0.5103
  0.3676  0.3676  0.3737  0.3737  0.0837  0.1042  0.1153  0.1321  0.2911  0.2509
  0.2509  0.2691  0.2691  0.2259  0.2259  0.2382  0.2382  0.1824  0.1824  0.1851
  0.2212  0.2212  0.2178  0.2028  0.2028  0.2076  0.2076  0.2000

  free energy =  -0.197279740282E+04  energy without entropy=  -0.197301979843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4130: real time    0.1069
    SETDIJ:  cpu time    0.3321: real time    0.0816
     EDDAV:  cpu time  123.1644: real time   31.1251
       DOS:  cpu time    0.0204: real time    0.0054
    CHARGE:  cpu time    1.6425: real time    0.4109
    MIXING:  cpu time    0.1356: real time    0.0339
    --------------------------------------------
      LOOP:  cpu time  125.7099: real time   31.7639

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6775987E-03  (-0.9792813E-03)
 number of electron    3071.9999510 magnetization 
 augmentation part      927.6556818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3847
  1.0649  1.0649  0.9633  0.9633  0.8103  0.8103  0.7613  0.7613  0.5214  0.5214
  0.4098  0.4098  0.3516  0.3516  0.3644  0.0838  0.0995  0.1131  0.1329  0.2829
  0.2829  0.2515  0.2515  0.2699  0.1621  0.2429  0.2429  0.1763  0.1880  0.1880
  0.2182  0.2182  0.2273  0.1970  0.1970  0.2138  0.2138  0.2145  0.2072

  free energy =  -0.197279672522E+04  energy without entropy=  -0.197301863633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4639: real time    0.1221
    SETDIJ:  cpu time    0.3303: real time    0.0831
     EDDAV:  cpu time  123.1999: real time   31.1347
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6270: real time    0.4068
    MIXING:  cpu time    0.1497: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  125.7895: real time   31.7889

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2423458E-04  (-0.1555832E-03)
 number of electron    3071.9999510 magnetization 
 augmentation part      927.6562357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3801
  1.0209  1.0209  1.0473  0.9007  0.9007  0.7000  0.7000  0.5420  0.5420  0.4619
  0.3948  0.3690  0.0848  0.1032  0.1083  0.2828  0.2828  0.2813  0.2426  0.2426
  0.1430  0.2631  0.1570  0.2266  0.2266  0.1802  0.1971  0.1971  0.1923  0.1923
  0.2035  0.2337  0.2291  0.2141  0.2185

  free energy =  -0.197279674945E+04  energy without entropy=  -0.197301887206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4158: real time    0.1125
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time   84.2220: real time   21.3787
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   84.9799: real time   21.5768

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4050799E-04  (-0.3568980E-04)
 number of electron    3071.9999510 magnetization 
 augmentation part      927.6562357 magnetization 

  free energy =  -0.197279670895E+04  energy without entropy=  -0.197301868955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6161: real time    0.4040
    FORLOC:  cpu time    0.5483: real time    0.1371
    FORNL :  cpu time    8.6321: real time    2.1592
    FORCOR:  cpu time    1.0491: real time    0.2620
    FORHAR:  cpu time    0.6068: real time    0.1518
    MIXING:  cpu time    0.1216: real time    0.0304
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.79670895 eV

  energy  without entropy=    -1973.01868955  energy(sigma->0) =    -1972.87070248
 
 d Force = 0.1643386E+00[ 0.416E-01, 0.287E+00]  d Energy = 0.1656944E+00-0.136E-02
 d Force = 0.1731905E+02[ 0.660E+01, 0.280E+02]  d Ewald  = 0.1732028E+02-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0392: real time    0.2675


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0213: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.796709  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.427509 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2751: real time   10.9041
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.9874: real time    3.4987
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time  667.9473: real time  170.0395


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0658: real time    0.2741
    SETDIJ:  cpu time    1.1056: real time    0.2775
     EDDAV:  cpu time  144.3237: real time   36.4228
       DOS:  cpu time    0.2871: real time    0.0941
    CHARGE:  cpu time    1.5488: real time    0.3895
    MIXING:  cpu time    0.0456: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  148.3791: real time   37.4702

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.1360441E+00  (-0.2233433E-01)
 number of electron    3071.9999533 magnetization 
 augmentation part      927.6833193 magnetization 

  free energy =  -0.197293279359E+04  energy without entropy=  -0.197316347455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4211: real time    0.1134
    SETDIJ:  cpu time    0.3362: real time    0.0851
     EDDAV:  cpu time  127.1772: real time   32.1298
       DOS:  cpu time    0.0162: real time    0.0043
    CHARGE:  cpu time    1.6436: real time    0.4092
    MIXING:  cpu time    0.1293: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.7237: real time   32.7741

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2287382E-01  (-0.2301942E-01)
 number of electron    3071.9999533 magnetization 
 augmentation part      927.6762145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3806
  1.0179  1.0179  1.0227  0.9217  0.9217  0.6993  0.6993  0.6091  0.6091  0.4691
  0.4691  0.3310  0.3310  0.3433  0.0832  0.1033  0.1033  0.2894  0.1371  0.2414
  0.2414  0.2621  0.2621  0.1513  0.1995  0.1995  0.1803  0.1891  0.1891  0.2384
  0.2384  0.2011  0.2295  0.2295  0.2165  0.2165  0.2162

  free energy =  -0.197295566741E+04  energy without entropy=  -0.197318639467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4951: real time    0.1322
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  128.4876: real time   32.4554
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6137: real time    0.4035
    MIXING:  cpu time    0.1326: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  131.0728: real time   33.1104

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1853546E-03  (-0.7679430E-03)
 number of electron    3071.9999533 magnetization 
 augmentation part      927.6754879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3846
  1.0258  1.0258  1.0112  0.9223  0.9223  0.6526  0.6526  0.7078  0.7078  0.5736
  0.4354  0.4354  0.3659  0.3061  0.3061  0.0827  0.1045  0.1045  0.3074  0.1368
  0.2425  0.2425  0.1486  0.2722  0.1694  0.1785  0.2009  0.2009  0.1936  0.1936
  0.2000  0.2358  0.2358  0.2167  0.2167  0.2260  0.2260  0.2304

  free energy =  -0.197295548205E+04  energy without entropy=  -0.197318628357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4085: real time    0.1102
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  121.9083: real time   30.8120
       DOS:  cpu time    0.0183: real time    0.0048
    CHARGE:  cpu time    1.6418: real time    0.4105
    MIXING:  cpu time    0.1369: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  124.4406: real time   31.4534

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2000446E-04  (-0.1031204E-03)
 number of electron    3071.9999533 magnetization 
 augmentation part      927.6759842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3872
  1.0450  1.0450  1.0268  0.9131  0.9131  0.7102  0.7102  0.7300  0.7300  0.5912
  0.4320  0.4320  0.3694  0.3077  0.3077  0.0826  0.1032  0.1032  0.3081  0.1365
  0.2817  0.2412  0.2412  0.1473  0.1679  0.2561  0.1927  0.1927  0.1857  0.1954
  0.1954  0.1965  0.2300  0.2300  0.2433  0.2393  0.2339  0.2173  0.2173

  free energy =  -0.197295550206E+04  energy without entropy=  -0.197318608181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4433: real time    0.1165
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time   80.6221: real time   20.4798
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.4100: real time   20.6827

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3328483E-04  (-0.2144636E-04)
 number of electron    3071.9999533 magnetization 
 augmentation part      927.6759842 magnetization 

  free energy =  -0.197295546877E+04  energy without entropy=  -0.197318617845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6063: real time    0.4016
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6410: real time    2.1620
    FORCOR:  cpu time    1.0508: real time    0.2633
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1481: real time    0.0371
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.95546877 eV

  energy  without entropy=    -1973.18617845  energy(sigma->0) =    -1973.03237200
 
 d Force = 0.1573632E+00[ 0.345E-01, 0.280E+00]  d Energy = 0.1587598E+00-0.140E-02
 d Force = 0.1676922E+02[ 0.598E+01, 0.276E+02]  d Ewald  = 0.1677042E+02-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0907: real time    0.2835


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0363: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.955469  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.586269 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4407: real time   10.9521
    FEWALD:  cpu time    0.1567: real time    0.0403
    ORTHCH:  cpu time   13.7354: real time    3.4380
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time  682.0059: real time  173.6097


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2392: real time    0.3146
    SETDIJ:  cpu time    1.3756: real time    0.3441
     EDDAV:  cpu time  135.2021: real time   34.1679
       DOS:  cpu time    0.4441: real time    0.1111
    CHARGE:  cpu time    1.5791: real time    0.3949
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  139.8877: real time   35.3445

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1241125E+00  (-0.2054221E-01)
 number of electron    3071.9999543 magnetization 
 augmentation part      927.6954667 magnetization 

  free energy =  -0.197307961456E+04  energy without entropy=  -0.197331991540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4435: real time    0.1194
    SETDIJ:  cpu time    0.3310: real time    0.0835
     EDDAV:  cpu time  127.4058: real time   32.1966
       DOS:  cpu time    0.0158: real time    0.0040
    CHARGE:  cpu time    1.6254: real time    0.4065
    MIXING:  cpu time    0.1254: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  129.9471: real time   32.8414

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2130360E-01  (-0.2141469E-01)
 number of electron    3071.9999543 magnetization 
 augmentation part      927.6943536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3864
  1.0665  1.0665  1.0380  1.0380  0.7988  0.7988  0.7076  0.6113  0.5578  0.4266
  0.4266  0.3749  0.0826  0.0983  0.1294  0.2902  0.2902  0.2672  0.2672  0.2162
  0.2162  0.2658  0.1487  0.1661  0.1661  0.2456  0.2456  0.1972  0.1972  0.2305
  0.2305  0.1950  0.1993  0.2080  0.2202  0.2264

  free energy =  -0.197310091816E+04  energy without entropy=  -0.197334081857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4038: real time    0.1088
    SETDIJ:  cpu time    0.3273: real time    0.0820
     EDDAV:  cpu time  124.7633: real time   31.5264
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6324: real time    0.4096
    MIXING:  cpu time    0.1274: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time  127.2695: real time   32.1627

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1845600E-03  (-0.8706036E-03)
 number of electron    3071.9999543 magnetization 
 augmentation part      927.6940130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3896
  1.0594  1.0594  1.0507  1.0507  0.7567  0.7567  0.7532  0.7532  0.6115  0.5169
  0.4083  0.4083  0.0818  0.0983  0.3212  0.1229  0.2789  0.2789  0.2591  0.2591
  0.2117  0.2117  0.1522  0.1522  0.2630  0.2497  0.2497  0.1667  0.2023  0.2023
  0.1875  0.1875  0.2269  0.2269  0.2029  0.2240  0.2123

  free energy =  -0.197310073360E+04  energy without entropy=  -0.197334097479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4111: real time    0.1069
    SETDIJ:  cpu time    0.3336: real time    0.0839
     EDDAV:  cpu time  123.3660: real time   31.1814
       DOS:  cpu time    0.0161: real time    0.0046
    CHARGE:  cpu time    1.6248: real time    0.4048
    MIXING:  cpu time    0.1337: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  125.8878: real time   31.8152

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3513182E-05  (-0.1796947E-03)
 number of electron    3071.9999543 magnetization 
 augmentation part      927.6952926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3918
  1.0773  1.0773  1.0589  1.0589  0.8548  0.8548  0.7737  0.7737  0.6121  0.5151
  0.4043  0.4043  0.0817  0.1074  0.1074  0.3174  0.2081  0.2081  0.2880  0.2880
  0.1326  0.2594  0.2594  0.1530  0.1630  0.2624  0.2490  0.2490  0.2089  0.2089
  0.1899  0.1899  0.1929  0.2033  0.2147  0.2295  0.2256  0.2256

  free energy =  -0.197310073712E+04  energy without entropy=  -0.197334119560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4263: real time    0.1124
    SETDIJ:  cpu time    0.3327: real time    0.0838
     EDDAV:  cpu time   84.3782: real time   21.4192
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   85.1543: real time   21.6197

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.7053622E-04  (-0.4418733E-04)
 number of electron    3071.9999543 magnetization 
 augmentation part      927.6952926 magnetization 

  free energy =  -0.197310066658E+04  energy without entropy=  -0.197334087570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6163: real time    0.4041
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6635: real time    2.1665
    FORCOR:  cpu time    1.0513: real time    0.2631
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1353: real time    0.0338
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.10066658 eV

  energy  without entropy=    -1973.34087570  energy(sigma->0) =    -1973.18073629
 
 d Force = 0.1453032E+00[ 0.210E-01, 0.270E+00]  d Energy = 0.1451978E+00 0.105E-03
 d Force = 0.1574680E+02[ 0.489E+01, 0.266E+02]  d Ewald  = 0.1574788E+02-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0852: real time    0.2820


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0083

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.100667  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.731466 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4833: real time   10.9255
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.9868: real time    3.4974
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time  675.3612: real time  171.9237


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7306: real time    0.1859
    SETDIJ:  cpu time    1.3265: real time    0.3326
     EDDAV:  cpu time  133.0308: real time   33.6342
       DOS:  cpu time    0.7368: real time    0.2021
    CHARGE:  cpu time    1.5477: real time    0.3900
    MIXING:  cpu time    0.0484: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  137.4234: real time   34.7576

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1045875E+00  (-0.2052846E-01)
 number of electron    3071.9999432 magnetization 
 augmentation part      927.7151827 magnetization 

  free energy =  -0.197320532463E+04  energy without entropy=  -0.197345592777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4270: real time    0.1124
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  127.2606: real time   32.1474
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6395: real time    0.4099
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.8216: real time   32.7936

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2150089E-01  (-0.2208533E-01)
 number of electron    3071.9999432 magnetization 
 augmentation part      927.7113973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3916
  1.0274  1.0274  1.0246  1.0246  0.7802  0.7802  0.7073  0.7073  0.4953  0.4953
  0.4996  0.3274  0.3274  0.0851  0.0962  0.2536  0.2536  0.1354  0.1424  0.1521
  0.2773  0.1682  0.2480  0.2480  0.1967  0.1967  0.2510  0.2510  0.2299  0.2299
  0.1976  0.2083  0.2083  0.2303  0.2230

  free energy =  -0.197322682552E+04  energy without entropy=  -0.197347683655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4099: real time    0.1098
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  134.6851: real time   34.0084
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6199: real time    0.4051
    MIXING:  cpu time    0.1225: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  137.1819: real time   34.6403

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.9289809E-04  (-0.6662013E-03)
 number of electron    3071.9999433 magnetization 
 augmentation part      927.7138533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3979
  1.0426  1.0426  0.9614  0.9614  0.9223  0.7965  0.7965  0.7035  0.7035  0.5222
  0.4488  0.3578  0.3578  0.0855  0.0981  0.2675  0.2675  0.1266  0.1399  0.2828
  0.1575  0.1685  0.2477  0.2477  0.2490  0.2490  0.2309  0.2309  0.1913  0.1913
  0.2003  0.2003  0.2305  0.2231  0.2102  0.2102

  free energy =  -0.197322691842E+04  energy without entropy=  -0.197347746125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4299: real time    0.1126
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  121.8510: real time   30.7952
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6297: real time    0.4077
    MIXING:  cpu time    0.1285: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  124.3823: real time   31.4335

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3684108E-04  (-0.1260564E-03)
 number of electron    3071.9999432 magnetization 
 augmentation part      927.7144257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4022
  1.1212  1.1212  0.9621  0.9145  0.9145  0.8847  0.8847  0.6820  0.6820  0.5310
  0.4533  0.3457  0.3457  0.3485  0.0856  0.0935  0.2984  0.2984  0.1284  0.1284
  0.2637  0.2637  0.1631  0.1631  0.2477  0.2477  0.2337  0.2337  0.2162  0.2162
  0.1780  0.1936  0.1936  0.1905  0.2099  0.2239  0.2201

  free energy =  -0.197322688158E+04  energy without entropy=  -0.197347725498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4038: real time    0.1058
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time   90.8547: real time   23.0413
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   91.6013: real time   23.2331

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.5736126E-04  (-0.4784090E-04)
 number of electron    3071.9999432 magnetization 
 augmentation part      927.7144257 magnetization 

  free energy =  -0.197322682421E+04  energy without entropy=  -0.197347731648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6012: real time    0.4005
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6297: real time    2.1583
    FORCOR:  cpu time    1.0467: real time    0.2613
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1311: real time    0.0328
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.22682421 eV

  energy  without entropy=    -1973.47731648  energy(sigma->0) =    -1973.31032164
 
 d Force = 0.1267031E+00[ 0.575E-03, 0.253E+00]  d Energy = 0.1261576E+00 0.545E-03
 d Force = 0.1427707E+02[ 0.336E+01, 0.252E+02]  d Ewald  = 0.1427805E+02-0.979E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0627: real time    0.2749


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0260: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.226824  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.857624 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.2703: real time   10.8858
    FEWALD:  cpu time    0.1507: real time    0.0382
    ORTHCH:  cpu time   14.1181: real time    3.5304
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time  687.5413: real time  174.9815


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3269: real time    0.3337
    SETDIJ:  cpu time    1.0986: real time    0.2749
     EDDAV:  cpu time  137.2513: real time   34.7183
       DOS:  cpu time    0.3878: real time    0.0970
    CHARGE:  cpu time    1.5979: real time    0.3995
    MIXING:  cpu time    0.0476: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  141.7127: real time   35.8360

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.8172498E-01  (-0.2108601E-01)
 number of electron    3071.9999172 magnetization 
 augmentation part      927.7379762 magnetization 

  free energy =  -0.197330860655E+04  energy without entropy=  -0.197356914191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4170: real time    0.1102
    SETDIJ:  cpu time    0.3301: real time    0.0829
     EDDAV:  cpu time  125.5489: real time   31.7201
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6319: real time    0.4075
    MIXING:  cpu time    0.1383: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  128.0817: real time   32.3595

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2166994E-01  (-0.2182407E-01)
 number of electron    3071.9999172 magnetization 
 augmentation part      927.7347692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4157
  1.2278  1.2278  0.9731  0.9731  1.0030  0.9176  0.6920  0.6920  0.6643  0.6643
  0.6171  0.5152  0.5152  0.3943  0.0856  0.0952  0.1113  0.2880  0.2880  0.1335
  0.1553  0.1753  0.1753  0.1737  0.2584  0.2584  0.2231  0.2231  0.2604  0.2604
  0.1950  0.1950  0.2393  0.2393  0.2434  0.2050  0.2079  0.2204  0.2267

  free energy =  -0.197333027649E+04  energy without entropy=  -0.197359331303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1067
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  123.2473: real time   31.1469
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6396: real time    0.4100
    MIXING:  cpu time    0.1505: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  125.7836: real time   31.7877

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1044548E-02  (-0.1463035E-02)
 number of electron    3071.9999172 magnetization 
 augmentation part      927.7284347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4182
  1.2292  1.2292  1.0682  0.9223  0.9223  0.8271  0.7115  0.7115  0.7405  0.5316
  0.5316  0.3531  0.3531  0.3496  0.0840  0.0949  0.1183  0.2714  0.2714  0.1435
  0.1509  0.2453  0.2453  0.1811  0.1811  0.1792  0.2467  0.2255  0.2255  0.2010
  0.2266  0.2266  0.2131  0.2131  0.2114

  free energy =  -0.197332923194E+04  energy without entropy=  -0.197359036611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4149: real time    0.1088
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  132.7687: real time   33.5271
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6159: real time    0.4040
    MIXING:  cpu time    0.1234: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  135.2670: real time   34.1571

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.1249084E-03  (-0.2539347E-03)
 number of electron    3071.9999172 magnetization 
 augmentation part      927.7262543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4183
  1.2151  1.2151  1.1743  0.8656  0.8656  0.8742  0.8742  0.7732  0.7158  0.5234
  0.5234  0.3533  0.3533  0.0850  0.0948  0.3390  0.1184  0.1440  0.1500  0.1761
  0.1761  0.2518  0.2518  0.2778  0.2778  0.1822  0.2311  0.2311  0.2467  0.2087
  0.2087  0.1971  0.2299  0.2299  0.2061  0.2190

  free energy =  -0.197332935685E+04  energy without entropy=  -0.197359054405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4053: real time    0.1081
    SETDIJ:  cpu time    0.3476: real time    0.0887
     EDDAV:  cpu time  104.0548: real time   26.3460
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  104.8243: real time   26.5470

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.9292498E-04  (-0.7534493E-04)
 number of electron    3071.9999172 magnetization 
 augmentation part      927.7262543 magnetization 

  free energy =  -0.197332926393E+04  energy without entropy=  -0.197359068340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6171: real time    0.4045
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6456: real time    2.1623
    FORCOR:  cpu time    1.0562: real time    0.2643
    FORHAR:  cpu time    0.6060: real time    0.1515
    MIXING:  cpu time    0.1242: real time    0.0311
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.32926393 eV

  energy  without entropy=    -1973.59068340  energy(sigma->0) =    -1973.41640375
 
 d Force = 0.1027748E+00[-0.241E-01, 0.230E+00]  d Energy = 0.1024397E+00 0.335E-03
 d Force = 0.1241820E+02[ 0.146E+01, 0.234E+02]  d Ewald  = 0.1241911E+02-0.904E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0405: real time    0.2679


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0213: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.329264  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.960064 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.8856: real time   10.9564
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.0317: real time    3.5092
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time  703.2254: real time  178.8311


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5435: real time    0.3879
    SETDIJ:  cpu time    1.1487: real time    0.2873
     EDDAV:  cpu time  133.0060: real time   33.6406
       DOS:  cpu time    0.7156: real time    0.1787
    CHARGE:  cpu time    1.5591: real time    0.3915
    MIXING:  cpu time    0.0466: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  138.0217: real time   34.8982

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.5609076E-01  (-0.2130389E-01)
 number of electron    3071.9998833 magnetization 
 augmentation part      927.7346960 magnetization 

  free energy =  -0.197338544761E+04  energy without entropy=  -0.197365821217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4112: real time    0.1105
    SETDIJ:  cpu time    0.3313: real time    0.0833
     EDDAV:  cpu time  127.3001: real time   32.1648
       DOS:  cpu time    0.0169: real time    0.0042
    CHARGE:  cpu time    1.6340: real time    0.4086
    MIXING:  cpu time    0.1232: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  129.8151: real time   32.8046

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2106358E-01  (-0.2208911E-01)
 number of electron    3071.9998834 magnetization 
 augmentation part      927.7308103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4210
  1.2590  1.2156  1.2156  0.9380  0.9380  0.9089  0.9089  0.7513  0.6305  0.5261
  0.5261  0.4223  0.4223  0.3595  0.3595  0.0844  0.0949  0.1142  0.2815  0.2815
  0.1418  0.1476  0.2305  0.2305  0.1634  0.2495  0.2495  0.1828  0.1946  0.1946
  0.2237  0.2237  0.2336  0.2336  0.2306  0.2191  0.2021  0.2067

  free energy =  -0.197340651119E+04  energy without entropy=  -0.197367933713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4114: real time    0.1066
    SETDIJ:  cpu time    0.3317: real time    0.0819
     EDDAV:  cpu time  123.4061: real time   31.1840
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6297: real time    0.4076
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  125.9348: real time   31.8187

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.9039172E-03  (-0.1438638E-02)
 number of electron    3071.9998833 magnetization 
 augmentation part      927.7322289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  1.1596  1.1596  1.1853  1.0070  1.0070  0.9977  0.8202  0.8202  0.6341  0.6341
  0.5134  0.5134  0.4708  0.3785  0.3785  0.0846  0.0934  0.1131  0.2821  0.2821
  0.2889  0.1418  0.1479  0.1629  0.2283  0.2283  0.1841  0.1896  0.1896  0.2229
  0.2229  0.2502  0.2445  0.2333  0.2333  0.2206  0.2192  0.2022  0.2068

  free energy =  -0.197340560727E+04  energy without entropy=  -0.197367835346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4289: real time    0.1134
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  137.3981: real time   34.6871
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1492: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  139.9561: real time   35.3330

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.5604333E-04  (-0.2416766E-03)
 number of electron    3071.9998833 magnetization 
 augmentation part      927.7329926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4361
  1.3177  1.2506  1.1140  1.1140  0.8534  0.8534  0.6427  0.6427  0.6323  0.6323
  0.5059  0.5059  0.4084  0.0949  0.3262  0.3262  0.1225  0.2848  0.2848  0.1467
  0.1620  0.1620  0.2280  0.2280  0.2487  0.2487  0.1819  0.1926  0.2414  0.2027
  0.2295  0.2295  0.2133  0.2148  0.2199

  free energy =  -0.197340566331E+04  energy without entropy=  -0.197367823653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4262: real time    0.1121
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  107.3439: real time   27.1632
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6200: real time    0.4051
    MIXING:  cpu time    0.1241: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  109.8576: real time   27.7976

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.5932583E-05  (-0.1057077E-03)
 number of electron    3071.9998833 magnetization 
 augmentation part      927.7335152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4386
  1.3826  1.2737  1.1201  1.1201  0.8594  0.8594  0.6844  0.6844  0.6216  0.6116
  0.6116  0.4070  0.4070  0.4002  0.4002  0.0948  0.1216  0.1367  0.1595  0.1595
  0.2880  0.2436  0.2436  0.1832  0.1832  0.2450  0.2450  0.2586  0.2350  0.2350
  0.2427  0.2015  0.2065  0.2148  0.2265  0.2210

  free energy =  -0.197340566925E+04  energy without entropy=  -0.197367819180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4143: real time    0.1098
    SETDIJ:  cpu time    0.3272: real time    0.0820
     EDDAV:  cpu time   92.0720: real time   23.3443
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   92.8303: real time   23.5404

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.3912841E-04  (-0.7554033E-04)
 number of electron    3071.9998833 magnetization 
 augmentation part      927.7335152 magnetization 

  free energy =  -0.197340563012E+04  energy without entropy=  -0.197367847357E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6148: real time    0.4038
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6545: real time    2.1645
    FORCOR:  cpu time    1.1019: real time    0.2760
    FORHAR:  cpu time    0.6101: real time    0.1526
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.40563012 eV

  energy  without entropy=    -1973.67847357  energy(sigma->0) =    -1973.49657794
 
 d Force = 0.7664424E-01[-0.499E-01, 0.203E+00]  d Energy = 0.7636619E-01 0.278E-03
 d Force = 0.1024665E+02[-0.744E+00, 0.212E+02]  d Ewald  = 0.1024745E+02-0.799E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0561: real time    0.2731


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0103

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.405630  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1947.036430 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2699: real time   10.9002
    FEWALD:  cpu time    0.1499: real time    0.0379
    ORTHCH:  cpu time   13.6946: real time    3.4242
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  802.8077: real time  204.1462


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3926: real time    0.1008
    SETDIJ:  cpu time    0.8702: real time    0.2216
     EDDAV:  cpu time  135.7153: real time   34.3014
       DOS:  cpu time    0.8650: real time    0.3302
    CHARGE:  cpu time    1.5611: real time    0.3931
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  139.4539: real time   35.3596

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.2633488E-01  (-0.2289575E-01)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.7376678 magnetization 

  free energy =  -0.197343200413E+04  energy without entropy=  -0.197371709396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3799: real time    0.1009
    SETDIJ:  cpu time    0.3293: real time    0.0826
     EDDAV:  cpu time  127.1129: real time   32.1142
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6296: real time    0.4075
    MIXING:  cpu time    0.1344: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.6034: real time   32.7433

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2654545E-01  (-0.2501291E-01)
 number of electron    3071.9998545 magnetization 
 augmentation part      927.7407395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4357
  1.5300  1.1885  1.1290  1.1290  0.8723  0.8723  0.7880  0.7880  0.6536  0.6536
  0.6246  0.4351  0.4351  0.3885  0.3885  0.0927  0.1160  0.1160  0.2956  0.1387
  0.2520  0.2520  0.1601  0.1601  0.2350  0.2350  0.1731  0.2572  0.2383  0.2383
  0.1893  0.1974  0.2433  0.2077  0.2166  0.2166  0.2253  0.2253

  free energy =  -0.197345854958E+04  energy without entropy=  -0.197374110413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4887: real time    0.1367
    SETDIJ:  cpu time    0.3316: real time    0.0835
     EDDAV:  cpu time  128.5296: real time   32.4639
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6140: real time    0.4050
    MIXING:  cpu time    0.1289: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  131.1084: real time   33.1268

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.4561203E-02  (-0.3020108E-02)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.7525010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4380
  1.5478  1.1936  1.1359  1.1359  0.8720  0.8720  0.7991  0.7991  0.6717  0.6717
  0.6056  0.5550  0.4412  0.4412  0.3344  0.3344  0.0913  0.1103  0.1103  0.1225
  0.2942  0.2703  0.2703  0.1605  0.1605  0.1736  0.2317  0.2317  0.2551  0.2371
  0.2371  0.2442  0.1922  0.1922  0.2053  0.2281  0.2222  0.2143  0.2158

  free energy =  -0.197345398838E+04  energy without entropy=  -0.197373880157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4249: real time    0.1098
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  134.7065: real time   34.0109
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1501: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  137.2624: real time   34.6532

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.1481984E-03  (-0.3762673E-03)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.7527730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4391
  1.5694  1.1078  1.1078  1.0381  0.8931  0.8931  0.8162  0.7078  0.7078  0.5967
  0.5745  0.3836  0.3836  0.0969  0.1123  0.1182  0.1392  0.3023  0.1600  0.2648
  0.2648  0.2816  0.1717  0.1784  0.1943  0.2500  0.2500  0.2040  0.2297  0.2297
  0.2342  0.2342  0.2182  0.2182  0.2361

  free energy =  -0.197345413657E+04  energy without entropy=  -0.197373865435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3829: real time    0.1022
    SETDIJ:  cpu time    0.3273: real time    0.0821
     EDDAV:  cpu time  120.3579: real time   30.4227
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6210: real time    0.4053
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  122.8307: real time   31.0478

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3391359E-04  (-0.1176697E-03)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.7533721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4385
  1.5743  1.1159  1.1159  1.0348  0.9033  0.9033  0.8192  0.6958  0.6958  0.6100
  0.5461  0.4045  0.4045  0.4133  0.0912  0.3249  0.1094  0.1182  0.1373  0.2521
  0.2521  0.1607  0.1732  0.1795  0.2645  0.2502  0.2502  0.2299  0.2299  0.1944
  0.2362  0.2362  0.2020  0.2223  0.2170  0.2170

  free energy =  -0.197345410266E+04  energy without entropy=  -0.197373852527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4294: real time    0.1135
    SETDIJ:  cpu time    0.3307: real time    0.0831
     EDDAV:  cpu time   92.3592: real time   23.4153
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   93.1371: real time   23.6165

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.7055193E-04  (-0.5424755E-04)
 number of electron    3071.9998543 magnetization 
 augmentation part      927.7533721 magnetization 

  free energy =  -0.197345403211E+04  energy without entropy=  -0.197373860038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6180: real time    0.4045
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6149: real time    2.1549
    FORCOR:  cpu time    1.0404: real time    0.2616
    FORHAR:  cpu time    0.6145: real time    0.1518
    MIXING:  cpu time    0.1259: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.45403211 eV

  energy  without entropy=    -1973.73860038  energy(sigma->0) =    -1973.54888820
 
 d Force = 0.4861723E-01[-0.789E-01, 0.176E+00]  d Energy = 0.4840199E-01 0.215E-03
 d Force = 0.7836548E+01[-0.317E+01, 0.188E+02]  d Ewald  = 0.7837450E+01-0.902E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1331: real time    0.2977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.454032  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1947.084832 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2346: real time   10.9249
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.9590: real time    3.4908
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  820.7165: real time  208.7735


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0767: real time    0.2711
    SETDIJ:  cpu time    1.1570: real time    0.2905
     EDDAV:  cpu time  136.0967: real time   34.3923
       DOS:  cpu time    0.5056: real time    0.1265
    CHARGE:  cpu time    1.5778: real time    0.3945
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  140.4624: real time   35.4871

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7244277E-03  (-0.2189490E-01)
 number of electron    3071.9998376 magnetization 
 augmentation part      927.7891694 magnetization 

  free energy =  -0.197345337823E+04  energy without entropy=  -0.197374941105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4102: real time    0.1108
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  127.2975: real time   32.1626
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6306: real time    0.4077
    MIXING:  cpu time    0.1337: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.8163: real time   32.8009

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2159113E-01  (-0.2228231E-01)
 number of electron    3071.9998376 magnetization 
 augmentation part      927.7787027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4481
  1.5854  1.1943  1.1943  1.1641  0.9556  0.9556  0.7534  0.7534  0.7181  0.7181
  0.6746  0.5906  0.4000  0.4000  0.0875  0.1034  0.1136  0.1355  0.3028  0.2761
  0.2761  0.1498  0.2843  0.1660  0.1717  0.1786  0.1944  0.2482  0.2482  0.2344
  0.2344  0.2128  0.2128  0.2289  0.2289  0.2199  0.2316  0.2316

  free energy =  -0.197347496936E+04  energy without entropy=  -0.197377122174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4094: real time    0.1081
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  126.3147: real time   31.9194
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6064: real time    0.4044
    MIXING:  cpu time    0.1413: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  128.8126: real time   32.5512

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.9200443E-03  (-0.1353779E-02)
 number of electron    3071.9998375 magnetization 
 augmentation part      927.7781268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4527
  1.6172  1.2018  1.2018  1.2049  0.9503  0.9503  0.7582  0.7582  0.7077  0.7077
  0.6279  0.6279  0.6372  0.3843  0.3843  0.0882  0.1022  0.1140  0.2986  0.2986
  0.1349  0.1492  0.2496  0.2496  0.1685  0.1685  0.1784  0.2581  0.2581  0.1955
  0.2318  0.2318  0.2102  0.2102  0.2331  0.2331  0.2179  0.2230  0.2317

  free energy =  -0.197347404931E+04  energy without entropy=  -0.197377053417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4123: real time    0.1067
    SETDIJ:  cpu time    0.3344: real time    0.0843
     EDDAV:  cpu time  132.6392: real time   33.4958
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6337: real time    0.4085
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  135.1873: real time   34.1370

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.1060151E-03  (-0.1795962E-03)
 number of electron    3071.9998376 magnetization 
 augmentation part      927.7746488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4386
  1.3820  1.3820  1.0956  1.0956  1.0467  0.7801  0.7801  0.6863  0.6863  0.6765
  0.4352  0.4352  0.0856  0.3392  0.1055  0.1277  0.1277  0.2930  0.2930  0.1527
  0.2429  0.2429  0.1699  0.1782  0.2611  0.2453  0.2453  0.1965  0.2026  0.2378
  0.2162  0.2273  0.2273  0.2272  0.2256

  free energy =  -0.197347415533E+04  energy without entropy=  -0.197377074375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4162: real time    0.1092
    SETDIJ:  cpu time    0.3360: real time    0.0849
     EDDAV:  cpu time   86.8715: real time   22.0392
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   87.6403: real time   22.2375

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3606518E-04  (-0.3924263E-04)
 number of electron    3071.9998376 magnetization 
 augmentation part      927.7746488 magnetization 

  free energy =  -0.197347411926E+04  energy without entropy=  -0.197377060010E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5925: real time    0.4008
    FORLOC:  cpu time    0.5575: real time    0.1379
    FORNL :  cpu time    8.6340: real time    2.1575
    FORCOR:  cpu time    1.0537: real time    0.2645
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1218: real time    0.0305
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.47411926 eV

  energy  without entropy=    -1973.77060010  energy(sigma->0) =    -1973.57294621
 
 d Force = 0.1979849E-01[-0.107E+00, 0.147E+00]  d Energy = 0.2008716E-01-0.289E-03
 d Force = 0.5278266E+01[-0.574E+01, 0.163E+02]  d Ewald  = 0.5279194E+01-0.928E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0556: real time    0.2720


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.474119  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1947.104919 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.6589: real time   10.9910
    FEWALD:  cpu time    0.1517: real time    0.0385
    ORTHCH:  cpu time   13.6791: real time    3.4214
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  688.8888: real time  175.3111


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1615: real time    0.2910
    SETDIJ:  cpu time    1.3470: real time    0.3384
     EDDAV:  cpu time  137.3619: real time   34.6902
       DOS:  cpu time    0.3664: real time    0.0906
    CHARGE:  cpu time    1.5747: real time    0.3929
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  141.8602: real time   35.8154

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.2817939E-01  (-0.2143675E-01)
 number of electron    3071.9998361 magnetization 
 augmentation part      927.8020077 magnetization 

  free energy =  -0.197344597594E+04  energy without entropy=  -0.197375464020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4563: real time    0.1255
    SETDIJ:  cpu time    0.3298: real time    0.0826
     EDDAV:  cpu time  127.2075: real time   32.1379
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6203: real time    0.4051
    MIXING:  cpu time    0.1289: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.7595: real time   32.7876

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2077691E-01  (-0.2136917E-01)
 number of electron    3071.9998362 magnetization 
 augmentation part      927.7952873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4378
  1.4124  1.4124  1.1061  1.1061  1.0116  0.8047  0.8047  0.7404  0.7404  0.6835
  0.4303  0.4303  0.3861  0.3861  0.0842  0.1061  0.1127  0.3060  0.1393  0.2571
  0.2571  0.1583  0.1716  0.1776  0.1776  0.2500  0.2500  0.2542  0.2542  0.2029
  0.2078  0.2177  0.2372  0.2372  0.2288  0.2288  0.2273

  free energy =  -0.197346675285E+04  energy without entropy=  -0.197377467946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4206: real time    0.1122
    SETDIJ:  cpu time    0.3333: real time    0.0829
     EDDAV:  cpu time  127.6688: real time   32.2488
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6343: real time    0.4087
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  130.2081: real time   32.8904

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.3479253E-03  (-0.9519785E-03)
 number of electron    3071.9998362 magnetization 
 augmentation part      927.7972698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4407
  1.4611  1.4611  1.1127  1.1127  1.0466  0.8061  0.8061  0.7377  0.7377  0.6798
  0.4667  0.4667  0.4764  0.4112  0.0842  0.1031  0.1031  0.3172  0.1328  0.2561
  0.2561  0.1576  0.1576  0.2658  0.2658  0.2547  0.2547  0.1721  0.1786  0.1989
  0.2395  0.2395  0.2128  0.2128  0.2285  0.2285  0.2260  0.2164

  free energy =  -0.197346640493E+04  energy without entropy=  -0.197377510071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4009: real time    0.1079
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  127.6452: real time   32.2487
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6174: real time    0.4045
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  130.1438: real time   32.8813

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1554081E-04  (-0.1788599E-03)
 number of electron    3071.9998362 magnetization 
 augmentation part      927.7956595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4415
  1.5730  1.4036  1.1359  1.1359  1.0924  0.8087  0.8087  0.7455  0.7455  0.6639
  0.5017  0.5017  0.5101  0.4086  0.0839  0.0996  0.0996  0.3268  0.1179  0.2564
  0.2564  0.1534  0.1591  0.2606  0.2606  0.2661  0.2661  0.1713  0.1792  0.1976
  0.2379  0.2379  0.2387  0.2242  0.2242  0.2231  0.2124  0.2124  0.2172

  free energy =  -0.197346642047E+04  energy without entropy=  -0.197377489342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4063: real time    0.1065
    SETDIJ:  cpu time    0.3361: real time    0.0849
     EDDAV:  cpu time   84.2337: real time   21.3819
       DOS:  cpu time    0.0164: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   84.9925: real time   21.5775

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5653431E-04  (-0.4097369E-04)
 number of electron    3071.9998362 magnetization 
 augmentation part      927.7956595 magnetization 

  free energy =  -0.197346636394E+04  energy without entropy=  -0.197377485929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6086: real time    0.4022
    FORLOC:  cpu time    0.5502: real time    0.1375
    FORNL :  cpu time    8.6474: real time    2.1630
    FORCOR:  cpu time    1.0549: real time    0.2639
    FORHAR:  cpu time    0.6019: real time    0.1520
    MIXING:  cpu time    0.1441: real time    0.0361
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.46636394 eV

  energy  without entropy=    -1973.77485929  energy(sigma->0) =    -1973.56919572
 
 d Force =-0.8195916E-02[-0.135E+00, 0.118E+00]  d Energy =-0.7755329E-02-0.441E-03
 d Force = 0.2631105E+01[-0.838E+01, 0.136E+02]  d Ewald  = 0.2632243E+01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2618: real time    0.4582


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0253: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.466364  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1947.097164 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2179: real time   11.1759
    FEWALD:  cpu time    0.1486: real time    0.0375
    ORTHCH:  cpu time   14.1250: real time    3.5314
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  684.1225: real time  174.5367


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3811: real time    0.0972
    SETDIJ:  cpu time    1.2669: real time    0.3175
     EDDAV:  cpu time  130.6676: real time   33.0281
       DOS:  cpu time    0.4186: real time    0.1371
    CHARGE:  cpu time    1.5545: real time    0.3910
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  134.3372: real time   33.9831

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5514468E-01  (-0.2052795E-01)
 number of electron    3071.9998568 magnetization 
 augmentation part      927.8135369 magnetization 

  free energy =  -0.197341127579E+04  energy without entropy=  -0.197373117735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4274: real time    0.1128
    SETDIJ:  cpu time    0.3320: real time    0.0837
     EDDAV:  cpu time  127.2412: real time   32.1552
       DOS:  cpu time    0.0159: real time    0.0040
    CHARGE:  cpu time    1.6345: real time    0.4088
    MIXING:  cpu time    0.1254: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  129.7759: real time   32.7956

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2080337E-01  (-0.2119102E-01)
 number of electron    3071.9998568 magnetization 
 augmentation part      927.8148144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4325
  1.4303  1.4303  0.9900  0.9900  0.8496  0.8496  0.7128  0.7128  0.5716  0.5716
  0.5501  0.4952  0.4072  0.4072  0.0880  0.1089  0.1089  0.1422  0.2955  0.2955
  0.1539  0.1635  0.1792  0.2590  0.2590  0.2657  0.2657  0.2013  0.2013  0.2161
  0.2249  0.2249  0.2399  0.2399  0.2334  0.2334

  free energy =  -0.197343207916E+04  energy without entropy=  -0.197375169822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4209: real time    0.1137
    SETDIJ:  cpu time    0.3304: real time    0.0830
     EDDAV:  cpu time  121.6250: real time   30.7351
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6234: real time    0.4059
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  124.1452: real time   31.3742

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1262643E-03  (-0.6868898E-03)
 number of electron    3071.9998568 magnetization 
 augmentation part      927.8116027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  1.4426  1.4426  1.0619  1.0619  0.8783  0.8783  0.7385  0.7385  0.5797  0.5797
  0.5968  0.5968  0.4375  0.4375  0.0881  0.1086  0.1086  0.2893  0.2893  0.1431
  0.1566  0.2898  0.1633  0.1797  0.2582  0.2582  0.2666  0.1982  0.1982  0.2479
  0.2479  0.2113  0.2412  0.2263  0.2263  0.2242  0.2329

  free energy =  -0.197343195290E+04  energy without entropy=  -0.197375193067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3977: real time    0.1065
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  118.9751: real time   30.0780
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.7162: real time   30.2705

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2580183E-04  (-0.9348389E-04)
 number of electron    3071.9998568 magnetization 
 augmentation part      927.8116027 magnetization 

  free energy =  -0.197343197870E+04  energy without entropy=  -0.197375181048E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6173: real time    0.4043
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6205: real time    2.1559
    FORCOR:  cpu time    1.0463: real time    0.2614
    FORHAR:  cpu time    0.6092: real time    0.1525
    MIXING:  cpu time    0.1302: real time    0.0326
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.43197870 eV

  energy  without entropy=    -1973.75181048  energy(sigma->0) =    -1973.53858929
 
 d Force =-0.3479582E-01[-0.161E+00, 0.914E-01]  d Energy =-0.3438524E-01-0.411E-03
 d Force =-0.2703911E-01[-0.110E+02, 0.110E+02]  d Ewald  =-0.2556464E-01-0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0537: real time    0.2714


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0145: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.431979  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1947.062778 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5691: real time   10.9419
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.1365: real time    3.5349
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  575.2817: real time  146.5771


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0511: real time    0.2657
    SETDIJ:  cpu time    1.1013: real time    0.2755
     EDDAV:  cpu time  132.8424: real time   33.5445
       DOS:  cpu time    0.5703: real time    0.1427
    CHARGE:  cpu time    1.5681: real time    0.3921
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  137.1822: real time   34.6329

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7814036E-01  (-0.2120809E-01)
 number of electron    3071.9999049 magnetization 
 augmentation part      927.8206547 magnetization 

  free energy =  -0.197335381254E+04  energy without entropy=  -0.197368376992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1051
    SETDIJ:  cpu time    0.3328: real time    0.0839
     EDDAV:  cpu time  125.6736: real time   31.7602
       DOS:  cpu time    0.0244: real time    0.0068
    CHARGE:  cpu time    1.6356: real time    0.4092
    MIXING:  cpu time    0.1390: real time    0.0349
    --------------------------------------------
      LOOP:  cpu time  128.2087: real time   32.4010

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2060630E-01  (-0.2102580E-01)
 number of electron    3071.9999048 magnetization 
 augmentation part      927.8134644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4403
  1.4697  1.4697  1.0804  1.0804  0.8917  0.8917  0.7367  0.7367  0.6200  0.6200
  0.5850  0.5062  0.5062  0.4617  0.3627  0.3627  0.0888  0.1073  0.1073  0.3040
  0.3040  0.1428  0.1580  0.1580  0.1795  0.2549  0.2549  0.2619  0.2402  0.2402
  0.2503  0.1996  0.1996  0.2276  0.2276  0.2327  0.2254  0.2123  0.2123

  free energy =  -0.197337441884E+04  energy without entropy=  -0.197370472125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5454: real time    0.1558
    SETDIJ:  cpu time    0.3367: real time    0.0851
     EDDAV:  cpu time  127.1151: real time   32.1147
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6159: real time    0.4041
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.8129: real time   32.8125

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7446518E-04  (-0.6890151E-03)
 number of electron    3071.9999049 magnetization 
 augmentation part      927.8144101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4409
  1.6921  1.2158  1.0379  1.0379  0.8379  0.8379  0.7347  0.7347  0.6848  0.6848
  0.4322  0.4322  0.4491  0.0904  0.1121  0.1121  0.3087  0.1496  0.1547  0.2688
  0.2688  0.2527  0.2527  0.2621  0.2621  0.2429  0.1857  0.1973  0.1973  0.2328
  0.2167  0.2167  0.2219  0.2067  0.2067

  free energy =  -0.197337434437E+04  energy without entropy=  -0.197370428919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5628: real time    0.1616
    SETDIJ:  cpu time    0.3622: real time    0.0938
     EDDAV:  cpu time  117.7172: real time   29.7656
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6309: real time    0.4078
    MIXING:  cpu time    0.1227: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  120.3768: real time   30.4518

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1437031E-04  (-0.1063854E-03)
 number of electron    3071.9999048 magnetization 
 augmentation part      927.8160564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4413
  1.6576  1.2983  1.0523  1.0523  0.8456  0.8456  0.7409  0.7409  0.6911  0.6911
  0.4292  0.4292  0.4414  0.3899  0.0902  0.1120  0.1120  0.2726  0.2726  0.2915
  0.1492  0.1547  0.2624  0.2624  0.2490  0.1858  0.2428  0.2339  0.2339  0.1971
  0.1971  0.2086  0.2086  0.2228  0.2105  0.2105

  free energy =  -0.197337435874E+04  energy without entropy=  -0.197370445850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4132: real time    0.1118
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time   90.4931: real time   22.9514
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   91.2494: real time   23.1491

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.4377397E-04  (-0.3859239E-04)
 number of electron    3071.9999048 magnetization 
 augmentation part      927.8160564 magnetization 

  free energy =  -0.197337431497E+04  energy without entropy=  -0.197370435134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6042: real time    0.4011
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6399: real time    2.1620
    FORCOR:  cpu time    1.0521: real time    0.2617
    FORHAR:  cpu time    0.6059: real time    0.1515
    MIXING:  cpu time    0.1252: real time    0.0313
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.37431497 eV

  energy  without entropy=    -1973.70435134  energy(sigma->0) =    -1973.48432709
 
 d Force =-0.5834990E-01[-0.183E+00, 0.667E-01]  d Energy =-0.5766373E-01-0.686E-03
 d Force =-0.2620598E+01[-0.136E+02, 0.835E+01]  d Ewald  =-0.2618613E+01-0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0566: real time    0.2721


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0180: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.374315  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1947.005115 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5013: real time   10.8953
    FEWALD:  cpu time    0.1502: real time    0.0382
    ORTHCH:  cpu time   14.1016: real time    3.5280
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  674.0361: real time  171.5448


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.9652: real time    0.2520
    SETDIJ:  cpu time    0.7121: real time    0.1791
     EDDAV:  cpu time  137.7064: real time   34.8773
       DOS:  cpu time    0.6557: real time    0.1640
    CHARGE:  cpu time    1.5642: real time    0.3936
    MIXING:  cpu time    0.0475: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  141.6515: real time   35.8785

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.9860865E-01  (-0.2192974E-01)
 number of electron    3071.9999553 magnetization 
 augmentation part      927.8176561 magnetization 

  free energy =  -0.197327575010E+04  energy without entropy=  -0.197361471670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4306: real time    0.1114
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  125.4859: real time   31.7042
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6251: real time    0.4063
    MIXING:  cpu time    0.1342: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  128.0228: real time   32.3421

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2201278E-01  (-0.2202093E-01)
 number of electron    3071.9999554 magnetization 
 augmentation part      927.8234725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4538
  1.7046  1.4779  1.0853  1.0853  0.9720  0.8815  0.8815  0.7465  0.7465  0.7705
  0.4294  0.4294  0.4783  0.4783  0.0879  0.1104  0.1104  0.2869  0.2869  0.2968
  0.1441  0.1506  0.2701  0.2701  0.2604  0.2604  0.1782  0.1782  0.2486  0.2200
  0.2200  0.1974  0.2010  0.2099  0.2099  0.2128  0.2312  0.2344

  free energy =  -0.197329776288E+04  energy without entropy=  -0.197363673413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4251: real time    0.1113
    SETDIJ:  cpu time    0.3257: real time    0.0816
     EDDAV:  cpu time  123.2943: real time   31.1575
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6383: real time    0.4096
    MIXING:  cpu time    0.1351: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  125.8358: real time   31.7982

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4474229E-03  (-0.9464157E-03)
 number of electron    3071.9999553 magnetization 
 augmentation part      927.8212578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4551
  1.7395  1.4746  1.0945  1.0945  0.9003  0.9003  0.8930  0.8930  0.7145  0.7145
  0.4736  0.4736  0.4990  0.4990  0.0873  0.3384  0.1082  0.1082  0.3027  0.3027
  0.1343  0.1540  0.2774  0.2774  0.2597  0.2597  0.1762  0.1762  0.2466  0.2466
  0.2328  0.2328  0.2270  0.1963  0.1987  0.2072  0.2072  0.2160  0.2133

  free energy =  -0.197329731545E+04  energy without entropy=  -0.197363622262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1047
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  125.8521: real time   31.7986
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6208: real time    0.4050
    MIXING:  cpu time    0.1484: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  128.3644: real time   32.4313

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2795196E-04  (-0.1316992E-03)
 number of electron    3071.9999554 magnetization 
 augmentation part      927.8227927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4514
  1.7433  1.1312  1.1312  1.1017  0.9671  0.7985  0.7985  0.8102  0.8102  0.4589
  0.4589  0.4314  0.4314  0.3991  0.1072  0.1174  0.1295  0.1535  0.2583  0.2583
  0.2696  0.2696  0.1718  0.1786  0.1899  0.1899  0.2488  0.2488  0.2365  0.2279
  0.2279  0.2076  0.2138  0.2113  0.2103

  free energy =  -0.197329734341E+04  energy without entropy=  -0.197363625922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4082: real time    0.1063
    SETDIJ:  cpu time    0.3549: real time    0.0913
     EDDAV:  cpu time   90.8991: real time   23.1482
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   91.6809: real time   23.3506

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.2679846E-04  (-0.3955698E-04)
 number of electron    3071.9999554 magnetization 
 augmentation part      927.8227927 magnetization 

  free energy =  -0.197329731661E+04  energy without entropy=  -0.197363627628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6230: real time    0.4058
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6515: real time    2.1637
    FORCOR:  cpu time    1.0494: real time    0.2622
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1209: real time    0.0302
    OFIELD:  cpu time    0.0013: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.29731661 eV

  energy  without entropy=    -1973.63627628  energy(sigma->0) =    -1973.41030316
 
 d Force =-0.7709951E-01[-0.200E+00, 0.463E-01]  d Energy =-0.7699836E-01-0.101E-03
 d Force =-0.5085521E+01[-0.160E+02, 0.585E+01]  d Ewald  =-0.5082950E+01-0.257E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0818: real time    0.2812


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0066: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.297317  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.928116 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2837: real time   10.9205
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   14.0200: real time    3.5070
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  682.2944: real time  173.8680


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8108: real time    0.2046
    SETDIJ:  cpu time    1.1008: real time    0.2755
     EDDAV:  cpu time  142.3702: real time   35.9650
       DOS:  cpu time    0.4963: real time    0.1242
    CHARGE:  cpu time    1.5760: real time    0.3941
    MIXING:  cpu time    0.0465: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  146.4029: real time   36.9755

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.1134825E+00  (-0.2187066E-01)
 number of electron    3071.9999772 magnetization 
 augmentation part      927.8339895 magnetization 

  free energy =  -0.197318386089E+04  energy without entropy=  -0.197352948912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4192: real time    0.1110
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time  127.4846: real time   32.2021
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6402: real time    0.4101
    MIXING:  cpu time    0.1299: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  130.0192: real time   32.8424

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2188479E-01  (-0.2212166E-01)
 number of electron    3071.9999772 magnetization 
 augmentation part      927.8351887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4508
  1.7386  1.1771  1.1181  1.1181  1.0237  0.8818  0.7917  0.7917  0.7021  0.5790
  0.5790  0.4464  0.4464  0.3777  0.3777  0.1062  0.1139  0.1274  0.1489  0.1637
  0.2567  0.2567  0.2627  0.2627  0.1767  0.1913  0.1913  0.2547  0.2495  0.2389
  0.2389  0.2283  0.2197  0.2080  0.2122  0.2107  0.2107

  free energy =  -0.197320574569E+04  energy without entropy=  -0.197355164023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1066
    SETDIJ:  cpu time    0.3324: real time    0.0840
     EDDAV:  cpu time  124.6668: real time   31.5015
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6232: real time    0.4044
    MIXING:  cpu time    0.1324: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  127.1790: real time   32.1340

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2220119E-03  (-0.7606472E-03)
 number of electron    3071.9999772 magnetization 
 augmentation part      927.8339434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4541
  1.7347  1.2615  1.1640  1.1640  1.0025  0.8446  0.7896  0.7896  0.7092  0.7092
  0.5868  0.4349  0.4349  0.3828  0.3828  0.3859  0.1083  0.1083  0.1282  0.1468
  0.2569  0.2569  0.2603  0.2603  0.1669  0.1797  0.1797  0.1880  0.2516  0.2399
  0.2357  0.2357  0.2256  0.2033  0.2154  0.2078  0.2114  0.2114

  free energy =  -0.197320552368E+04  energy without entropy=  -0.197355093723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4181: real time    0.1121
    SETDIJ:  cpu time    0.3353: real time    0.0847
     EDDAV:  cpu time  121.7140: real time   30.7576
       DOS:  cpu time    0.0157: real time    0.0043
    CHARGE:  cpu time    1.6414: real time    0.4088
    MIXING:  cpu time    0.1377: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  124.2611: real time   31.4016

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4709163E-04  (-0.1190006E-03)
 number of electron    3071.9999772 magnetization 
 augmentation part      927.8370482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4513
  1.7356  1.2959  1.1678  1.1678  1.0241  0.8507  0.7973  0.7973  0.7382  0.7382
  0.5751  0.4310  0.4310  0.4098  0.3805  0.3805  0.0928  0.1070  0.1271  0.2657
  0.2657  0.1445  0.1555  0.2679  0.2558  0.2558  0.1772  0.1816  0.1816  0.2373
  0.2373  0.2387  0.2343  0.1973  0.2036  0.2180  0.2129  0.2129  0.2103

  free energy =  -0.197320557077E+04  energy without entropy=  -0.197355161142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4118: real time    0.1074
    SETDIJ:  cpu time    0.3262: real time    0.0818
     EDDAV:  cpu time   81.5120: real time   20.6988
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.2676: real time   20.8924

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4625262E-04  (-0.3509546E-04)
 number of electron    3071.9999772 magnetization 
 augmentation part      927.8370482 magnetization 

  free energy =  -0.197320552452E+04  energy without entropy=  -0.197355122759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5892: real time    0.3976
    FORLOC:  cpu time    0.5502: real time    0.1376
    FORNL :  cpu time    8.6086: real time    2.1530
    FORCOR:  cpu time    1.0557: real time    0.2643
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1475: real time    0.0369
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.20552452 eV

  energy  without entropy=    -1973.55122759  energy(sigma->0) =    -1973.32075887
 
 d Force =-0.9157708E-01[-0.215E+00, 0.315E-01]  d Energy =-0.9179209E-01 0.215E-03
 d Force =-0.7382342E+01[-0.183E+02, 0.352E+01]  d Ewald  =-0.7379162E+01-0.318E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0655: real time    0.2748


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0084: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.205525  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.836324 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6928: real time   10.9662
    FEWALD:  cpu time    0.1503: real time    0.0380
    ORTHCH:  cpu time   13.6890: real time    3.4244
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  677.2569: real time  172.3450


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3829: real time    0.0978
    SETDIJ:  cpu time    1.3587: real time    0.3402
     EDDAV:  cpu time  131.6901: real time   33.2800
       DOS:  cpu time    0.0188: real time    0.0048
    CHARGE:  cpu time    1.5874: real time    0.3969
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  135.0860: real time   34.1318

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1218077E+00  (-0.2023897E-01)
 number of electron    3071.9999628 magnetization 
 augmentation part      927.8598420 magnetization 

  free energy =  -0.197308376303E+04  energy without entropy=  -0.197343390962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4020: real time    0.1058
    SETDIJ:  cpu time    0.3368: real time    0.0851
     EDDAV:  cpu time  126.9967: real time   32.0853
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6173: real time    0.4044
    MIXING:  cpu time    0.1246: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.4949: real time   32.7162

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2238816E-01  (-0.2144429E-01)
 number of electron    3071.9999628 magnetization 
 augmentation part      927.8433986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4341
  1.4582  1.1579  1.1579  1.0393  1.0393  0.8049  0.7442  0.7442  0.7050  0.5246
  0.4841  0.4841  0.3687  0.3687  0.3898  0.0954  0.1139  0.1173  0.1352  0.1609
  0.1711  0.2586  0.2586  0.2445  0.2445  0.2484  0.1803  0.1933  0.2299  0.2224
  0.2224  0.2165  0.2165  0.2073  0.2036  0.2157

  free energy =  -0.197310615119E+04  energy without entropy=  -0.197345838944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4053: real time    0.1050
    SETDIJ:  cpu time    0.3259: real time    0.0817
     EDDAV:  cpu time  125.3105: real time   31.6646
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6324: real time    0.4082
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.8187: real time   32.2957

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2112603E-02  (-0.1720290E-02)
 number of electron    3071.9999628 magnetization 
 augmentation part      927.8495328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4361
  1.4464  1.1744  1.1744  1.0130  1.0130  0.8985  0.7399  0.7399  0.7087  0.5604
  0.5144  0.5144  0.3690  0.3690  0.4181  0.3432  0.0927  0.1108  0.1142  0.1326
  0.1612  0.1612  0.2466  0.2466  0.2596  0.2596  0.2484  0.1810  0.1911  0.2296
  0.2234  0.2234  0.2147  0.2147  0.2044  0.2073  0.2149

  free energy =  -0.197310403859E+04  energy without entropy=  -0.197345431929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4350: real time    0.1145
    SETDIJ:  cpu time    0.3348: real time    0.0845
     EDDAV:  cpu time  137.3653: real time   34.6804
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6198: real time    0.4053
    MIXING:  cpu time    0.1337: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  139.9063: real time   35.3226

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.9305123E-04  (-0.2082954E-03)
 number of electron    3071.9999628 magnetization 
 augmentation part      927.8452030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4369
  1.4472  1.1808  1.1808  1.0427  1.0427  0.9473  0.7296  0.7296  0.6931  0.5943
  0.5654  0.5654  0.3718  0.3718  0.3962  0.3680  0.0920  0.1062  0.1135  0.1321
  0.1586  0.1631  0.2658  0.2658  0.2465  0.2465  0.1812  0.2508  0.1914  0.2221
  0.2221  0.2270  0.2270  0.2187  0.2187  0.2138  0.2038  0.2075

  free energy =  -0.197310413164E+04  energy without entropy=  -0.197345461723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3993: real time    0.1065
    SETDIJ:  cpu time    0.3269: real time    0.0819
     EDDAV:  cpu time   85.2867: real time   21.6402
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   86.0288: real time   21.8326

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2847722E-04  (-0.3259455E-04)
 number of electron    3071.9999628 magnetization 
 augmentation part      927.8452030 magnetization 

  free energy =  -0.197310410316E+04  energy without entropy=  -0.197345455741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6184: real time    0.4046
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6400: real time    2.1621
    FORCOR:  cpu time    1.0514: real time    0.2612
    FORHAR:  cpu time    0.6090: real time    0.1523
    MIXING:  cpu time    0.1337: real time    0.0334
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1973.10410316 eV

  energy  without entropy=    -1973.45455741  energy(sigma->0) =    -1973.22092124
 
 d Force =-0.1015669E+00[-0.223E+00, 0.199E-01]  d Energy =-0.1014214E+00-0.145E-03
 d Force =-0.9465437E+01[-0.203E+02, 0.140E+01]  d Ewald  =-0.9461588E+01-0.385E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0847: real time    0.2820


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0313: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1973.104103  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.734903 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2936: real time   10.9168
    FEWALD:  cpu time    0.1523: real time    0.0399
    ORTHCH:  cpu time   14.2681: real time    3.5676
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  685.6838: real time  174.5029


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2891: real time    0.3315
    SETDIJ:  cpu time    1.3223: real time    0.3279
     EDDAV:  cpu time  119.8386: real time   30.2950
       DOS:  cpu time    0.4754: real time    0.1189
    CHARGE:  cpu time    1.5767: real time    0.3942
    MIXING:  cpu time    0.0477: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  124.5531: real time   31.4804

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1243852E+00  (-0.1844135E-01)
 number of electron    3071.9999617 magnetization 
 augmentation part      927.8445203 magnetization 

  free energy =  -0.197297974643E+04  energy without entropy=  -0.197333313698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4104: real time    0.1073
    SETDIJ:  cpu time    0.3364: real time    0.0853
     EDDAV:  cpu time  127.2813: real time   32.1555
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6300: real time    0.4076
    MIXING:  cpu time    0.1506: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.9274: real time   32.8315

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1897281E-01  (-0.1940235E-01)
 number of electron    3071.9999617 magnetization 
 augmentation part      927.8476708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4248
  1.1457  1.1457  1.0749  1.0749  0.8037  0.8037  0.8705  0.8705  0.6308  0.4709
  0.4709  0.4049  0.4049  0.3102  0.3102  0.0969  0.1100  0.1210  0.1282  0.3020
  0.2806  0.1639  0.2718  0.1783  0.2481  0.2481  0.1914  0.2324  0.2029  0.2141
  0.2141  0.2084  0.2239  0.2193  0.2193

  free energy =  -0.197299871923E+04  energy without entropy=  -0.197335201345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5285: real time    0.1491
    SETDIJ:  cpu time    0.3981: real time    0.1059
     EDDAV:  cpu time  127.7312: real time   32.2879
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6231: real time    0.4062
    MIXING:  cpu time    0.1240: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  130.3205: real time   32.9507

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1216723E-03  (-0.5206685E-03)
 number of electron    3071.9999617 magnetization 
 augmentation part      927.8479339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4252
  1.1452  1.1452  1.0754  1.0754  0.8033  0.8033  0.8673  0.8673  0.6945  0.5174
  0.5174  0.4461  0.3178  0.3178  0.3708  0.3708  0.0951  0.1077  0.1211  0.1282
  0.2937  0.1694  0.1694  0.2649  0.2487  0.2487  0.1947  0.1974  0.2100  0.2100
  0.2342  0.2031  0.2225  0.2225  0.2124  0.2174

  free energy =  -0.197299884090E+04  energy without entropy=  -0.197335214464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4136: real time    0.1082
    SETDIJ:  cpu time    0.3269: real time    0.0819
     EDDAV:  cpu time  112.4493: real time   28.4442
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  113.2065: real time   28.6387

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.2099783E-04  (-0.9050295E-04)
 number of electron    3071.9999617 magnetization 
 augmentation part      927.8479339 magnetization 

  free energy =  -0.197299881991E+04  energy without entropy=  -0.197335204593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6146: real time    0.4038
    FORLOC:  cpu time    0.5486: real time    0.1371
    FORNL :  cpu time    8.6379: real time    2.1605
    FORCOR:  cpu time    1.0448: real time    0.2615
    FORHAR:  cpu time    0.6080: real time    0.1520
    MIXING:  cpu time    0.1263: real time    0.0316
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.99881991 eV

  energy  without entropy=    -1973.35204593  energy(sigma->0) =    -1973.11656191
 
 d Force =-0.1054009E+00[-0.225E+00, 0.142E-01]  d Energy =-0.1052833E+00-0.118E-03
 d Force =-0.1132332E+02[-0.222E+02,-0.487E+00]  d Ewald  =-0.1131881E+02-0.451E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0869: real time    0.2825


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0366: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.998820  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.629620 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3378: real time   10.9801
    FEWALD:  cpu time    0.1532: real time    0.0391
    ORTHCH:  cpu time   14.1243: real time    3.5330
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time  564.8778: real time  144.0469


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4585: real time    0.3672
    SETDIJ:  cpu time    0.7792: real time    0.1951
     EDDAV:  cpu time  125.4659: real time   31.7032
       DOS:  cpu time    0.3803: real time    0.1222
    CHARGE:  cpu time    1.6044: real time    0.4036
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  129.7374: real time   32.8037

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1209670E+00  (-0.1776278E-01)
 number of electron    3071.9999979 magnetization 
 augmentation part      927.8518869 magnetization 

  free energy =  -0.197287787389E+04  energy without entropy=  -0.197323154333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4666: real time    0.1283
    SETDIJ:  cpu time    0.3335: real time    0.0829
     EDDAV:  cpu time  127.3309: real time   32.1699
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6392: real time    0.4098
    MIXING:  cpu time    0.1345: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  129.9220: real time   32.8291

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1864956E-01  (-0.1872940E-01)
 number of electron    3071.9999978 magnetization 
 augmentation part      927.8514175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4197
  1.1558  1.1558  1.0656  1.0656  0.8496  0.8496  0.8797  0.8797  0.7347  0.5300
  0.5300  0.4554  0.3175  0.3175  0.3663  0.3663  0.0922  0.1030  0.3013  0.1165
  0.1268  0.2591  0.2591  0.1589  0.2644  0.1706  0.1838  0.1909  0.2423  0.2089
  0.2089  0.2254  0.2254  0.2102  0.2224  0.2224  0.2247  0.2138

  free energy =  -0.197289652345E+04  energy without entropy=  -0.197325088181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3940: real time    0.1020
    SETDIJ:  cpu time    0.3695: real time    0.0961
     EDDAV:  cpu time  122.0597: real time   30.8472
       DOS:  cpu time    0.0192: real time    0.0050
    CHARGE:  cpu time    1.6234: real time    0.4059
    MIXING:  cpu time    0.1368: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  124.6025: real time   31.4903

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4426048E-03  (-0.8010291E-03)
 number of electron    3071.9999979 magnetization 
 augmentation part      927.8506531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4222
  1.1546  1.1546  1.0724  1.0724  0.8658  0.8658  0.8733  0.8733  0.7359  0.5544
  0.5544  0.4733  0.4733  0.3923  0.3923  0.3059  0.3059  0.0930  0.1017  0.1137
  0.1279  0.1496  0.2855  0.1612  0.2619  0.2619  0.2641  0.1823  0.1823  0.1976
  0.2080  0.2080  0.2368  0.2229  0.2229  0.2247  0.2094  0.2136  0.2189

  free energy =  -0.197289608085E+04  energy without entropy=  -0.197324970912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4796: real time    0.1257
    SETDIJ:  cpu time    0.3272: real time    0.0821
     EDDAV:  cpu time  123.1716: real time   31.1322
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6364: real time    0.4091
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  125.7828: real time   31.7911

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.4872779E-04  (-0.1244928E-03)
 number of electron    3071.9999979 magnetization 
 augmentation part      927.8501324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4149
  1.1329  1.1329  0.9637  0.9637  0.9005  0.9005  0.7176  0.7176  0.6482  0.5521
  0.4294  0.4294  0.3251  0.3251  0.1073  0.1073  0.1277  0.2973  0.2973  0.2958
  0.2735  0.1543  0.1690  0.1769  0.1769  0.2424  0.2424  0.2128  0.2128  0.2307
  0.2008  0.2037  0.2183  0.2183  0.2166

  free energy =  -0.197289612958E+04  energy without entropy=  -0.197325020922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4017: real time    0.1075
    SETDIJ:  cpu time    0.3367: real time    0.0853
     EDDAV:  cpu time   81.3724: real time   20.6660
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.1275: real time   20.8630

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.3881991E-04  (-0.2867708E-04)
 number of electron    3071.9999979 magnetization 
 augmentation part      927.8501324 magnetization 

  free energy =  -0.197289609076E+04  energy without entropy=  -0.197324980517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6108: real time    0.4027
    FORLOC:  cpu time    0.5520: real time    0.1381
    FORNL :  cpu time    8.6454: real time    2.1618
    FORCOR:  cpu time    1.0385: real time    0.2617
    FORHAR:  cpu time    0.6148: real time    0.1520
    MIXING:  cpu time    0.1210: real time    0.0303
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.89609076 eV

  energy  without entropy=    -1973.24980517  energy(sigma->0) =    -1973.01399556
 
 d Force =-0.1037062E+00[-0.222E+00, 0.149E-01]  d Energy =-0.1027291E+00-0.977E-03
 d Force =-0.1294450E+02[-0.238E+02,-0.214E+01]  d Ewald  =-0.1293938E+02-0.512E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0772: real time    0.2789


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0220: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.896091  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.526891 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5781: real time   11.1373
    FEWALD:  cpu time    0.1500: real time    0.0380
    ORTHCH:  cpu time   13.6847: real time    3.4219
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time  659.0369: real time  168.0160


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2985: real time    0.3270
    SETDIJ:  cpu time    1.3036: real time    0.3261
     EDDAV:  cpu time  131.6880: real time   33.2910
       DOS:  cpu time    0.7749: real time    0.2295
    CHARGE:  cpu time    1.5632: real time    0.3931
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  136.6767: real time   34.5787

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1175747E+00  (-0.1991346E-01)
 number of electron    3072.0000433 magnetization 
 augmentation part      927.8529982 magnetization 

  free energy =  -0.197277855492E+04  energy without entropy=  -0.197313087705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8113: real time  178.3836
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  124.4123: real time   31.4377
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6170: real time    0.4043
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  127.3121: real time  210.3438

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2066385E-01  (-0.2066327E-01)
 number of electron    3072.0000433 magnetization 
 augmentation part      927.8484458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4177
  1.1564  1.1564  0.9701  0.9701  0.8983  0.8983  0.8180  0.8180  0.6525  0.6049
  0.5116  0.3842  0.3842  0.3192  0.3192  0.1076  0.1076  0.3100  0.3100  0.1276
  0.2935  0.1477  0.1704  0.1704  0.2501  0.2394  0.2394  0.1827  0.2330  0.2330
  0.2110  0.2110  0.2020  0.2020  0.2177  0.2147  0.2147

  free energy =  -0.197279921877E+04  energy without entropy=  -0.197315150712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4057: real time    0.1061
    SETDIJ:  cpu time    0.3348: real time    0.0846
     EDDAV:  cpu time  124.7389: real time   31.5199
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6326: real time    0.4084
    MIXING:  cpu time    0.1337: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  127.2645: real time   32.1573

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2312263E-03  (-0.7234916E-03)
 number of electron    3072.0000433 magnetization 
 augmentation part      927.8491032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4197
  1.1544  1.1544  0.9697  0.9697  0.9157  0.9157  0.8712  0.8712  0.6560  0.5977
  0.5307  0.5111  0.3244  0.3244  0.3456  0.3456  0.0983  0.1034  0.3318  0.1151
  0.1385  0.2820  0.2820  0.1657  0.1710  0.1796  0.1796  0.2529  0.2353  0.2353
  0.2366  0.2158  0.2158  0.2033  0.2033  0.2189  0.2135  0.2135

  free energy =  -0.197279898754E+04  energy without entropy=  -0.197315135585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4123: real time    0.1090
    SETDIJ:  cpu time    0.3277: real time    0.0820
     EDDAV:  cpu time  117.9227: real time   29.8226
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6184: real time    0.4046
    MIXING:  cpu time    0.1371: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  120.4362: real time   30.4573

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.9661715E-05  (-0.1106228E-03)
 number of electron    3072.0000433 magnetization 
 augmentation part      927.8487550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4220
  1.1462  1.1462  0.9337  0.9337  0.9635  0.9635  0.9870  0.9870  0.6572  0.6064
  0.5436  0.5212  0.3275  0.3275  0.3466  0.3466  0.3316  0.0990  0.0990  0.1138
  0.1282  0.2829  0.2829  0.1636  0.1652  0.1790  0.1790  0.2585  0.2421  0.2421
  0.2236  0.2236  0.2373  0.2023  0.2023  0.2215  0.2166  0.2166  0.2084

  free energy =  -0.197279899720E+04  energy without entropy=  -0.197315135981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4058: real time    0.1058
    SETDIJ:  cpu time    0.3295: real time    0.0829
     EDDAV:  cpu time   77.7030: real time   19.7479
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   78.4541: real time   19.9405

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3873580E-04  (-0.1967593E-04)
 number of electron    3072.0000433 magnetization 
 augmentation part      927.8487550 magnetization 

  free energy =  -0.197279895847E+04  energy without entropy=  -0.197315137437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6160: real time    0.4041
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6271: real time    2.1574
    FORCOR:  cpu time    1.0397: real time    0.2630
    FORHAR:  cpu time    0.6184: real time    0.1520
    MIXING:  cpu time    0.1471: real time    0.0368
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.79895847 eV

  energy  without entropy=    -1973.15137437  energy(sigma->0) =    -1972.91643043
 
 d Force =-0.9778769E-01[-0.216E+00, 0.199E-01]  d Energy =-0.9713229E-01-0.655E-03
 d Force =-0.1433237E+02[-0.251E+02,-0.355E+01]  d Ewald  =-0.1432678E+02-0.559E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0900: real time    0.2833


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0261: real time    0.0091

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.798958  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.429758 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4760: real time   11.1670
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.0731: real time    3.5206
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  657.4569: real time  345.8821


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7184: real time    0.1820
    SETDIJ:  cpu time    1.0213: real time    0.2561
     EDDAV:  cpu time  137.6825: real time   34.8695
       DOS:  cpu time    0.7226: real time    0.1883
    CHARGE:  cpu time    1.5493: real time    0.3897
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  141.7412: real time   35.8973

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1083258E+00  (-0.2157535E-01)
 number of electron    3072.0000639 magnetization 
 augmentation part      927.8477936 magnetization 

  free energy =  -0.197269067138E+04  energy without entropy=  -0.197303982702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4136: real time    0.1081
    SETDIJ:  cpu time    0.3280: real time    0.0821
     EDDAV:  cpu time  127.1071: real time   32.1120
       DOS:  cpu time    0.0193: real time    0.0051
    CHARGE:  cpu time    1.6284: real time    0.4072
    MIXING:  cpu time    0.1241: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.6416: real time   32.7525

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2227020E-01  (-0.2153435E-01)
 number of electron    3072.0000639 magnetization 
 augmentation part      927.8454687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4239
  1.0052  1.0052  0.9463  0.9463  1.0528  1.0528  0.9679  0.9679  0.6852  0.5825
  0.4395  0.4395  0.3599  0.2770  0.2770  0.3048  0.3048  0.0996  0.1096  0.1090
  0.1258  0.2560  0.2492  0.2492  0.1687  0.1687  0.2391  0.2095  0.2095  0.1833
  0.2219  0.2219  0.2010  0.2010  0.2118  0.2118

  free energy =  -0.197271294158E+04  energy without entropy=  -0.197306279029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.6259: real time    0.1766
    SETDIJ:  cpu time    0.3305: real time    0.0831
     EDDAV:  cpu time  129.2609: real time   32.6499
       DOS:  cpu time    0.0185: real time    0.0048
    CHARGE:  cpu time    1.6170: real time    0.4043
    MIXING:  cpu time    0.1295: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  131.9624: real time   33.3445

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1528901E-02  (-0.1484574E-02)
 number of electron    3072.0000639 magnetization 
 augmentation part      927.8425141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4247
  1.0171  1.0171  1.1053  1.0669  0.9449  0.9449  0.9540  0.9540  0.6633  0.6063
  0.4532  0.4532  0.3813  0.3459  0.2843  0.2843  0.0973  0.1180  0.1091  0.1084
  0.2982  0.2982  0.1493  0.2704  0.2704  0.1729  0.1729  0.2402  0.2402  0.2171
  0.2171  0.2206  0.2206  0.2135  0.2013  0.2013  0.2001

  free energy =  -0.197271141267E+04  energy without entropy=  -0.197306073110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5484: real time    0.1486
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  135.8737: real time   34.3038
       DOS:  cpu time    0.0186: real time    0.0048
    CHARGE:  cpu time    1.6261: real time    0.4066
    MIXING:  cpu time    0.1319: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  138.5238: real time   34.9782

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.4688185E-04  (-0.1882904E-03)
 number of electron    3072.0000639 magnetization 
 augmentation part      927.8428438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4253
  1.1854  1.0457  1.0457  1.0171  0.9904  0.9904  0.9208  0.9208  0.6502  0.6502
  0.4920  0.4920  0.3890  0.3890  0.2792  0.2792  0.2959  0.2959  0.0993  0.0993
  0.1083  0.1154  0.2716  0.2716  0.1554  0.1686  0.1686  0.2401  0.2401  0.2150
  0.2150  0.2218  0.2218  0.2026  0.2026  0.2089  0.2089  0.1989

  free energy =  -0.197271145956E+04  energy without entropy=  -0.197306090555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4256: real time    0.1129
    SETDIJ:  cpu time    0.3248: real time    0.0814
     EDDAV:  cpu time   81.4838: real time   20.6906
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.2507: real time   20.8891

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.3663800E-04  (-0.3078180E-04)
 number of electron    3072.0000639 magnetization 
 augmentation part      927.8428438 magnetization 

  free energy =  -0.197271142292E+04  energy without entropy=  -0.197306086876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6091: real time    0.4023
    FORLOC:  cpu time    0.5509: real time    0.1377
    FORNL :  cpu time    8.6292: real time    2.1580
    FORCOR:  cpu time    1.0455: real time    0.2613
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1534: real time    0.0385
    OFIELD:  cpu time    0.0046: real time    0.0014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.71142292 eV

  energy  without entropy=    -1973.06086876  energy(sigma->0) =    -1972.82790487
 
 d Force =-0.8796025E-01[-0.205E+00, 0.288E-01]  d Energy =-0.8753555E-01-0.425E-03
 d Force =-0.1549582E+02[-0.263E+02,-0.473E+01]  d Ewald  =-0.1548992E+02-0.590E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1704: real time    0.3104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0185: real time    0.0083

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.711423  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.342223 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4521: real time   10.8972
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.1328: real time    3.5342
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  691.5258: real time  176.0290


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0660: real time    0.2702
    SETDIJ:  cpu time    1.3671: real time    0.3427
     EDDAV:  cpu time  138.8422: real time   35.0645
       DOS:  cpu time    0.5378: real time   30.2716
    CHARGE:  cpu time    1.5588: real time    0.3934
    MIXING:  cpu time    0.0485: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time  143.4231: real time   66.3554

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.9781497E-01  (-0.2284574E-01)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.8344700 magnetization 

  free energy =  -0.197261364459E+04  energy without entropy=  -0.197295858716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8334: real time    0.2837
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  125.1580: real time   31.6213
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6176: real time    0.4045
    MIXING:  cpu time    0.1508: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  128.1044: real time   32.4335

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2140161E-01  (-0.2175996E-01)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.8357690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4161
  1.1235  1.0596  1.0596  1.0173  0.8495  0.8495  0.8179  0.6074  0.6074  0.6519
  0.4505  0.4505  0.3936  0.3636  0.3636  0.0988  0.0988  0.1246  0.2791  0.2620
  0.2215  0.2215  0.1729  0.1729  0.1634  0.1634  0.2310  0.2310  0.1759  0.2352
  0.2246  0.2095  0.2068  0.2068  0.1981

  free energy =  -0.197263504620E+04  energy without entropy=  -0.197298026276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5364: real time    0.1421
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  131.6183: real time   33.2433
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6228: real time    0.4079
    MIXING:  cpu time    0.1261: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  134.2445: real time   33.9095

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.1171824E-03  (-0.6437904E-03)
 number of electron    3072.0000612 magnetization 
 augmentation part      927.8355160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4181
  1.1383  1.0616  1.0616  1.0166  0.8549  0.8549  0.8279  0.6420  0.6420  0.6198
  0.6198  0.4678  0.3929  0.3929  0.3234  0.3234  0.0943  0.1015  0.1155  0.2188
  0.2188  0.2609  0.1732  0.1732  0.1570  0.1570  0.2356  0.2356  0.1760  0.2337
  0.2308  0.1988  0.2041  0.2041  0.2120  0.2120

  free energy =  -0.197263516338E+04  energy without entropy=  -0.197297995905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3991: real time    0.1042
    SETDIJ:  cpu time    0.3334: real time    0.0830
     EDDAV:  cpu time  117.5993: real time   29.7303
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6274: real time    0.4069
    MIXING:  cpu time    0.1273: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  120.1056: real time   30.3607

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.5344336E-05  (-0.1084759E-03)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.8363403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4177
  1.2370  1.0899  1.0899  0.9326  0.8468  0.8468  0.8302  0.6998  0.6998  0.6629
  0.6629  0.4307  0.3941  0.3941  0.3180  0.3180  0.0928  0.1079  0.1079  0.1193
  0.2204  0.2204  0.2655  0.1629  0.1794  0.1794  0.2369  0.2369  0.2402  0.2321
  0.1782  0.1932  0.1932  0.2029  0.2029  0.2139  0.2139

  free energy =  -0.197263515803E+04  energy without entropy=  -0.197298024144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4088: real time    0.1067
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time   77.7108: real time   19.7492
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   78.4629: real time   19.9420

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.5148869E-04  (-0.2872989E-04)
 number of electron    3072.0000613 magnetization 
 augmentation part      927.8363403 magnetization 

  free energy =  -0.197263510654E+04  energy without entropy=  -0.197298006036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6080: real time    0.4020
    FORLOC:  cpu time    0.5506: real time    0.1377
    FORNL :  cpu time    8.6561: real time    2.1647
    FORCOR:  cpu time    1.0534: real time    0.2641
    FORHAR:  cpu time    0.6061: real time    0.1515
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.63510654 eV

  energy  without entropy=    -1972.98006036  energy(sigma->0) =    -1972.75009115
 
 d Force =-0.7608526E-01[-0.193E+00, 0.411E-01]  d Energy =-0.7631637E-01 0.231E-03
 d Force =-0.1645673E+02[-0.272E+02,-0.571E+01]  d Ewald  =-0.1645070E+02-0.603E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0879: real time    0.2830


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0099

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.635107  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.265906 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5375: real time   11.2030
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.6915: real time    3.4242
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  671.3100: real time  201.3430


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1529: real time    0.2921
    SETDIJ:  cpu time    1.4435: real time    0.3589
     EDDAV:  cpu time  121.6717: real time   30.8700
       DOS:  cpu time    0.4569: real time    0.1756
    CHARGE:  cpu time    1.5516: real time    0.3902
    MIXING:  cpu time    0.0469: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  126.3260: real time   32.0994

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.8337504E-01  (-0.1966214E-01)
 number of electron    3072.0000399 magnetization 
 augmentation part      927.8329432 magnetization 

  free energy =  -0.197255178300E+04  energy without entropy=  -0.197289145463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4196: real time    0.1098
    SETDIJ:  cpu time    0.3364: real time    0.0850
     EDDAV:  cpu time  125.1142: real time   31.6116
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6260: real time    0.4065
    MIXING:  cpu time    0.1389: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time  127.6536: real time   32.2524

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1964897E-01  (-0.1992546E-01)
 number of electron    3072.0000399 magnetization 
 augmentation part      927.8349925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4190
  1.3225  1.0887  1.0887  0.7977  0.7977  0.8890  0.8327  0.8327  0.8431  0.6183
  0.6183  0.5376  0.4231  0.3974  0.3974  0.3095  0.3095  0.0936  0.1036  0.1036
  0.1178  0.2257  0.2257  0.1548  0.2550  0.2550  0.2374  0.2374  0.1839  0.1839
  0.1730  0.1838  0.2359  0.2007  0.2007  0.2252  0.2189  0.2097  0.2133

  free energy =  -0.197257143196E+04  energy without entropy=  -0.197291097905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4120: real time    0.1077
    SETDIJ:  cpu time    0.3533: real time    0.0908
     EDDAV:  cpu time  124.1102: real time   31.3628
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6232: real time    0.4059
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  126.6646: real time   32.0087

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.6738433E-04  (-0.5767686E-03)
 number of electron    3072.0000399 magnetization 
 augmentation part      927.8355017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4054
  1.1365  1.1365  0.8251  0.8251  0.9015  0.9015  0.7674  0.7059  0.6044  0.6044
  0.4341  0.4341  0.3943  0.3128  0.3128  0.0929  0.1044  0.1101  0.1193  0.2401
  0.2401  0.1552  0.2562  0.2562  0.2481  0.2481  0.2340  0.1782  0.1858  0.1858
  0.2128  0.2128  0.2036  0.2036  0.2060

  free energy =  -0.197257136458E+04  energy without entropy=  -0.197291105435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4041: real time    0.1077
    SETDIJ:  cpu time    0.3328: real time    0.0819
     EDDAV:  cpu time  112.2277: real time   28.3827
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  112.9818: real time   28.5767

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.2871989E-04  (-0.7295522E-04)
 number of electron    3072.0000399 magnetization 
 augmentation part      927.8355017 magnetization 

  free energy =  -0.197257139330E+04  energy without entropy=  -0.197291106718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6147: real time    0.4037
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6194: real time    2.1557
    FORCOR:  cpu time    1.0389: real time    0.2626
    FORHAR:  cpu time    0.6174: real time    0.1515
    MIXING:  cpu time    0.1216: real time    0.0304
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.57139330 eV

  energy  without entropy=    -1972.91106718  energy(sigma->0) =    -1972.68461793
 
 d Force =-0.6371570E-01[-0.181E+00, 0.537E-01]  d Energy =-0.6371324E-01-0.245E-05
 d Force =-0.1722924E+02[-0.280E+02,-0.649E+01]  d Ewald  =-0.1722328E+02-0.596E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1092: real time    0.2897


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0214: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.571393  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.202193 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3670: real time   10.9046
    FEWALD:  cpu time    0.1519: real time    0.0386
    ORTHCH:  cpu time   13.8860: real time    3.4729
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  560.2307: real time  142.9251


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8575: real time    0.2200
    SETDIJ:  cpu time    0.7543: real time    0.1888
     EDDAV:  cpu time  123.9232: real time   31.3277
       DOS:  cpu time    0.7294: real time    0.1957
    CHARGE:  cpu time    1.5445: real time    0.3884
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  127.8580: real time   32.3331

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.6972008E-01  (-0.1921728E-01)
 number of electron    3072.0000099 magnetization 
 augmentation part      927.8419773 magnetization 

  free energy =  -0.197250164450E+04  energy without entropy=  -0.197283540610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4294: real time    0.1125
    SETDIJ:  cpu time    0.3336: real time    0.0841
     EDDAV:  cpu time  125.2613: real time   31.6534
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6334: real time    0.4085
    MIXING:  cpu time    0.1289: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.8033: real time   32.2950

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1911831E-01  (-0.1931775E-01)
 number of electron    3072.0000099 magnetization 
 augmentation part      927.8362377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4029
  1.1431  1.1431  0.8956  0.8956  0.9031  0.9031  0.7668  0.7215  0.6015  0.6015
  0.4310  0.4310  0.4033  0.3233  0.3233  0.0939  0.1029  0.1136  0.1136  0.2537
  0.2537  0.2925  0.1560  0.2584  0.2584  0.2452  0.2452  0.2332  0.1758  0.1806
  0.1861  0.2124  0.2124  0.2181  0.2028  0.2052  0.2052

  free energy =  -0.197252076281E+04  energy without entropy=  -0.197285462086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4043: real time    0.1058
    SETDIJ:  cpu time    0.3317: real time    0.0836
     EDDAV:  cpu time  125.5096: real time   31.7148
       DOS:  cpu time    0.0163: real time    0.0041
    CHARGE:  cpu time    1.6055: real time    0.4032
    MIXING:  cpu time    0.1378: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time  128.0050: real time   32.3441

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1685681E-03  (-0.6415668E-03)
 number of electron    3072.0000099 magnetization 
 augmentation part      927.8347344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4097
  1.1525  1.1525  0.9120  0.9120  0.8963  0.8963  0.7530  0.6768  0.6768  0.6380
  0.6380  0.4328  0.4328  0.4033  0.3212  0.3212  0.0928  0.1022  0.1079  0.1145
  0.2514  0.2514  0.2855  0.1559  0.2556  0.2512  0.2512  0.1749  0.1749  0.2320
  0.2280  0.2097  0.2097  0.1953  0.1953  0.2034  0.2034  0.2055

  free energy =  -0.197252059424E+04  energy without entropy=  -0.197285458976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4064: real time    0.1056
    SETDIJ:  cpu time    0.3317: real time    0.0836
     EDDAV:  cpu time  120.4383: real time   30.4434
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  121.1936: real time   30.6371

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.3965618E-04  (-0.8194247E-04)
 number of electron    3072.0000099 magnetization 
 augmentation part      927.8347344 magnetization 

  free energy =  -0.197252063389E+04  energy without entropy=  -0.197285435752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6168: real time    0.4042
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6152: real time    2.1566
    FORCOR:  cpu time    1.0639: real time    0.2646
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1346: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.52063389 eV

  energy  without entropy=    -1972.85435752  energy(sigma->0) =    -1972.63187510
 
 d Force =-0.5104162E-01[-0.169E+00, 0.665E-01]  d Energy =-0.5075941E-01-0.282E-03
 d Force =-0.1782763E+02[-0.286E+02,-0.710E+01]  d Ewald  =-0.1782205E+02-0.558E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1068: real time    0.2888


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0325: real time    0.0129

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.520634  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.151434 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3113: real time   10.9177
    FEWALD:  cpu time    0.1566: real time    0.0395
    ORTHCH:  cpu time   14.0012: real time    3.5012
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  571.8294: real time  145.7197


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3814: real time    0.0973
    SETDIJ:  cpu time    0.6918: real time    0.1734
     EDDAV:  cpu time  137.7156: real time   34.8133
       DOS:  cpu time    0.3327: real time    0.0833
    CHARGE:  cpu time    1.5826: real time    0.3973
    MIXING:  cpu time    0.0478: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  140.7525: real time   35.5772

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.5795111E-01  (-0.2088385E-01)
 number of electron    3072.0000011 magnetization 
 augmentation part      927.8364750 magnetization 

  free energy =  -0.197246264313E+04  energy without entropy=  -0.197279121396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1065
    SETDIJ:  cpu time    0.3339: real time    0.0838
     EDDAV:  cpu time  126.9777: real time   32.0839
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6325: real time    0.4082
    MIXING:  cpu time    0.1507: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.5249: real time   32.7244

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2012195E-01  (-0.2038430E-01)
 number of electron    3072.0000012 magnetization 
 augmentation part      927.8302646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3967
  1.0478  1.0478  0.8482  0.8482  0.7611  0.7611  0.7374  0.7374  0.6504  0.6504
  0.4857  0.3191  0.3191  0.3692  0.3370  0.0974  0.0974  0.1168  0.2812  0.2812
  0.1416  0.1529  0.2600  0.2288  0.2288  0.1698  0.2485  0.1828  0.2242  0.2157
  0.2157  0.2192  0.1960  0.2018  0.2056

  free energy =  -0.197248276508E+04  energy without entropy=  -0.197281058604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3943: real time    0.1050
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  124.1273: real time   31.3644
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6215: real time    0.4054
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  126.6123: real time   31.9926

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1202731E-03  (-0.7119667E-03)
 number of electron    3072.0000011 magnetization 
 augmentation part      927.8285032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4004
  1.0582  1.0582  0.8277  0.8277  0.7951  0.7951  0.7760  0.7760  0.6577  0.6577
  0.5115  0.4515  0.3327  0.3327  0.3716  0.3242  0.0975  0.0975  0.1165  0.2606
  0.2606  0.1406  0.1515  0.1639  0.2368  0.2224  0.2224  0.2284  0.2284  0.1886
  0.1886  0.2192  0.2146  0.2146  0.2013  0.2055

  free energy =  -0.197248264481E+04  energy without entropy=  -0.197281114762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4022: real time    0.1055
    SETDIJ:  cpu time    0.3329: real time    0.0840
     EDDAV:  cpu time  121.8622: real time   30.7969
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6336: real time    0.4085
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  124.3758: real time   31.4311

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1648825E-04  (-0.1176787E-03)
 number of electron    3072.0000011 magnetization 
 augmentation part      927.8277641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4064
  1.0874  1.0874  0.8617  0.8617  0.8708  0.8708  0.7806  0.7806  0.6937  0.6937
  0.5203  0.4505  0.3348  0.3348  0.3743  0.3326  0.0974  0.0974  0.1181  0.2712
  0.2712  0.1398  0.1516  0.1649  0.2202  0.2202  0.1811  0.2280  0.2280  0.2293
  0.2213  0.2213  0.2201  0.2201  0.1947  0.2005  0.2053

  free energy =  -0.197248262832E+04  energy without entropy=  -0.197281102571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4056: real time    0.1079
    SETDIJ:  cpu time    0.3328: real time    0.0823
     EDDAV:  cpu time   82.9005: real time   21.0445
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   83.6560: real time   21.2390

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4001427E-04  (-0.2634428E-04)
 number of electron    3072.0000011 magnetization 
 augmentation part      927.8277641 magnetization 

  free energy =  -0.197248258831E+04  energy without entropy=  -0.197281082611E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5912: real time    0.4003
    FORLOC:  cpu time    0.5573: real time    0.1374
    FORNL :  cpu time    8.6551: real time    2.1645
    FORCOR:  cpu time    1.0507: real time    0.2626
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1302: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.48258831 eV

  energy  without entropy=    -1972.81082611  energy(sigma->0) =    -1972.59200091
 
 d Force =-0.3865684E-01[-0.157E+00, 0.792E-01]  d Energy =-0.3804559E-01-0.611E-03
 d Force =-0.1826611E+02[-0.290E+02,-0.756E+01]  d Ewald  =-0.1826108E+02-0.503E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1008: real time    0.2871


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0164: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.482588  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.113388 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4089: real time   10.9062
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.0644: real time    3.5173
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  672.0815: real time  171.0840


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1614: real time    0.2922
    SETDIJ:  cpu time    1.2768: real time    0.3193
     EDDAV:  cpu time  135.1668: real time   34.1643
       DOS:  cpu time    0.4149: real time    0.1369
    CHARGE:  cpu time    1.5583: real time    0.3921
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  139.6275: real time   35.3173

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.4963794E-01  (-0.2302491E-01)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.8161946 magnetization 

  free energy =  -0.197243299038E+04  energy without entropy=  -0.197275630729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4916: real time    0.1422
    SETDIJ:  cpu time    0.3447: real time    0.0851
     EDDAV:  cpu time  125.3706: real time   31.6787
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6241: real time    0.4061
    MIXING:  cpu time    0.1391: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time  127.9871: real time   32.3512

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2200440E-01  (-0.2239246E-01)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.8138457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4181
  1.1680  1.1680  1.0187  1.0187  0.8574  0.8574  0.7893  0.7893  0.6898  0.6898
  0.5177  0.5177  0.3960  0.3960  0.3926  0.3926  0.0946  0.0991  0.2980  0.2980
  0.1182  0.1387  0.2445  0.2445  0.1487  0.1635  0.2392  0.2392  0.1843  0.1931
  0.1957  0.1957  0.2371  0.2312  0.2221  0.2221  0.2146  0.2146  0.2095

  free energy =  -0.197245499477E+04  energy without entropy=  -0.197277758024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4274: real time    0.1123
    SETDIJ:  cpu time    0.3323: real time    0.0838
     EDDAV:  cpu time  128.7145: real time   32.5124
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6404: real time    0.4094
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  131.2799: real time   33.1596

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.7385202E-04  (-0.7873246E-03)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.8124881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4155
  1.1521  1.1521  0.9870  0.9870  0.7413  0.7413  0.7423  0.6873  0.6873  0.5654
  0.5654  0.4407  0.4407  0.4206  0.0997  0.0997  0.2413  0.2413  0.2861  0.1469
  0.1469  0.2635  0.1573  0.2202  0.2202  0.1827  0.1934  0.1934  0.2272  0.2272
  0.2095  0.2095  0.2281  0.2206  0.2173

  free energy =  -0.197245492092E+04  energy without entropy=  -0.197277811602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4998: real time    0.1415
    SETDIJ:  cpu time    0.3299: real time    0.0830
     EDDAV:  cpu time  120.0823: real time   30.3511
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6025: real time    0.4026
    MIXING:  cpu time    0.1283: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  122.6608: real time   31.0131

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.2592488E-04  (-0.1169417E-03)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.8127592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4120
  1.1540  1.1540  0.9902  0.9902  0.7425  0.7425  0.7618  0.6893  0.6893  0.5664
  0.5664  0.4530  0.4530  0.4087  0.0966  0.0966  0.2286  0.2286  0.2926  0.2528
  0.2528  0.1469  0.1469  0.1591  0.2549  0.1795  0.1927  0.2024  0.2024  0.2241
  0.2241  0.2296  0.2117  0.2117  0.2209  0.2169

  free energy =  -0.197245494684E+04  energy without entropy=  -0.197277809315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4079: real time    0.1064
    SETDIJ:  cpu time    0.3364: real time    0.0850
     EDDAV:  cpu time   80.2304: real time   20.3808
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   80.9918: real time   20.5766

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4644564E-04  (-0.4152149E-04)
 number of electron    3072.0000289 magnetization 
 augmentation part      927.8127592 magnetization 

  free energy =  -0.197245490040E+04  energy without entropy=  -0.197277807411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6173: real time    0.4044
    FORLOC:  cpu time    0.5513: real time    0.1379
    FORNL :  cpu time    8.6737: real time    2.1688
    FORCOR:  cpu time    1.0481: real time    0.2625
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1266: real time    0.0316
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.45490040 eV

  energy  without entropy=    -1972.77807411  energy(sigma->0) =    -1972.56262497
 
 d Force =-0.2748134E-01[-0.146E+00, 0.910E-01]  d Energy =-0.2768791E-01 0.207E-03
 d Force =-0.1855070E+02[-0.292E+02,-0.786E+01]  d Ewald  =-0.1854636E+02-0.434E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1050: real time    0.2885


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0082: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.454900  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.085700 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2334: real time   10.9124
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   14.0854: real time    3.5224
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  669.2871: real time  170.4817


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2598: real time    0.3169
    SETDIJ:  cpu time    0.8299: real time    0.2086
     EDDAV:  cpu time  138.4906: real time   34.9794
       DOS:  cpu time    0.3520: real time    0.0881
    CHARGE:  cpu time    1.7255: real time    0.4315
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  142.7074: real time   36.0370

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.4135858E-01  (-0.2243208E-01)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7917433 magnetization 

  free energy =  -0.197241358826E+04  energy without entropy=  -0.197273246128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4169: real time    0.1120
    SETDIJ:  cpu time    0.3366: real time    0.0852
     EDDAV:  cpu time  127.0830: real time   32.1081
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6270: real time    0.4068
    MIXING:  cpu time    0.1350: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  129.6159: real time   32.7504

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2188335E-01  (-0.2247904E-01)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7936274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4112
  1.1670  1.1670  0.9760  0.9760  0.8221  0.7360  0.7360  0.7016  0.7016  0.5954
  0.5954  0.5162  0.5162  0.4026  0.4026  0.0909  0.0961  0.1147  0.2362  0.2362
  0.3082  0.1528  0.1528  0.1670  0.1860  0.2219  0.2219  0.1928  0.2039  0.2039
  0.2098  0.2202  0.2202  0.2357  0.2357  0.2375  0.2375  0.2335

  free energy =  -0.197243547161E+04  energy without entropy=  -0.197275492575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4018: real time    0.1056
    SETDIJ:  cpu time    0.3245: real time    0.0813
     EDDAV:  cpu time  131.4862: real time   33.2096
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6257: real time    0.4065
    MIXING:  cpu time    0.1275: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  133.9808: real time   33.8407

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.2466387E-04  (-0.7035067E-03)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7977182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4179
  1.1529  1.1278  1.1278  0.9753  0.9753  0.7577  0.6611  0.6611  0.7003  0.7003
  0.6298  0.6298  0.4959  0.3970  0.3970  0.3713  0.2351  0.2351  0.0906  0.0959
  0.1129  0.2358  0.2358  0.1528  0.1528  0.1684  0.2495  0.2422  0.1846  0.2266
  0.2266  0.2314  0.1930  0.2229  0.2114  0.2114  0.2134  0.2040  0.2040

  free energy =  -0.197243549627E+04  energy without entropy=  -0.197275459324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4703: real time    0.1273
    SETDIJ:  cpu time    0.3338: real time    0.0828
     EDDAV:  cpu time  114.3106: real time   28.9128
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  115.1337: real time   29.1273

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.9932381E-05  (-0.7543209E-04)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.7977182 magnetization 

  free energy =  -0.197243550620E+04  energy without entropy=  -0.197275475990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6210: real time    0.4055
    FORLOC:  cpu time    0.5514: real time    0.1374
    FORNL :  cpu time    8.6642: real time    2.1671
    FORCOR:  cpu time    1.0740: real time    0.2710
    FORHAR:  cpu time    0.6057: real time    0.1514
    MIXING:  cpu time    0.1475: real time    0.0369
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.43550620 eV

  energy  without entropy=    -1972.75475990  energy(sigma->0) =    -1972.54192410
 
 d Force =-0.1964087E-01[-0.140E+00, 0.101E+00]  d Energy =-0.1939420E-01-0.247E-03
 d Force =-0.1869211E+02[-0.294E+02,-0.802E+01]  d Ewald  =-0.1868859E+02-0.352E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1484: real time    0.3031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0166: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.435506  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.066306 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.5951: real time   10.9312
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   13.8482: real time    3.4642
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  588.3623: real time  149.8054


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7768: real time    0.1934
    SETDIJ:  cpu time    1.2579: real time    0.3153
     EDDAV:  cpu time  137.9500: real time   34.8245
       DOS:  cpu time    0.4387: real time    0.1091
    CHARGE:  cpu time    1.5762: real time    0.3941
    MIXING:  cpu time    0.0448: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  142.0471: real time   35.8485

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.3519219E-01  (-0.2067449E-01)
 number of electron    3072.0001278 magnetization 
 augmentation part      927.7879620 magnetization 

  free energy =  -0.197240030408E+04  energy without entropy=  -0.197271709116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4145: real time    0.1089
    SETDIJ:  cpu time    0.3333: real time    0.0841
     EDDAV:  cpu time  127.1455: real time   32.1216
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6478: real time    0.4123
    MIXING:  cpu time    0.1187: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  129.6750: real time   32.7616

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2381361E-01  (-0.2210339E-01)
 number of electron    3072.0001278 magnetization 
 augmentation part      927.7902037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  1.3124  1.0880  1.0880  0.8767  0.8767  0.7817  0.6949  0.6949  0.6745  0.4835
  0.4249  0.4249  0.3551  0.3551  0.0897  0.1104  0.1104  0.2472  0.2472  0.2668
  0.2668  0.2562  0.1588  0.1662  0.1686  0.2062  0.2062  0.2308  0.2308  0.1912
  0.2324  0.2015  0.2015  0.2168  0.2168  0.2106

  free energy =  -0.197242411769E+04  energy without entropy=  -0.197273941240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3976: real time    0.1054
    SETDIJ:  cpu time    0.3337: real time    0.0817
     EDDAV:  cpu time  126.4902: real time   31.9616
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6142: real time    0.4036
    MIXING:  cpu time    0.1318: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  128.9896: real time   32.5911

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3645207E-02  (-0.2629304E-02)
 number of electron    3072.0001278 magnetization 
 augmentation part      927.7841469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  1.2948  1.1111  1.1111  0.8937  0.8937  0.7739  0.7032  0.7032  0.6853  0.4820
  0.4820  0.4659  0.3747  0.3747  0.0879  0.1036  0.1147  0.2524  0.2524  0.2818
  0.2612  0.2612  0.2647  0.1574  0.1574  0.1694  0.2132  0.2132  0.1897  0.1938
  0.1938  0.2307  0.2307  0.2324  0.2049  0.2146  0.2146

  free energy =  -0.197242047248E+04  energy without entropy=  -0.197273686801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4514: real time    0.1223
    SETDIJ:  cpu time    0.3262: real time    0.0816
     EDDAV:  cpu time  129.0360: real time   32.5954
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6327: real time    0.4082
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  131.5938: real time   33.2443

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1019864E-03  (-0.3382424E-03)
 number of electron    3072.0001278 magnetization 
 augmentation part      927.7883662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4098
  1.2812  1.1499  1.1499  0.9218  0.9218  0.7391  0.7391  0.7614  0.7048  0.5324
  0.5324  0.4498  0.3837  0.3837  0.0851  0.1040  0.1154  0.2516  0.2516  0.2765
  0.2765  0.2650  0.2650  0.1555  0.1640  0.1756  0.2104  0.2104  0.2272  0.2272
  0.2341  0.1883  0.1897  0.2009  0.2009  0.2057  0.2167  0.2225

  free energy =  -0.197242057447E+04  energy without entropy=  -0.197273698328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4215: real time    0.1104
    SETDIJ:  cpu time    0.3287: real time    0.0826
     EDDAV:  cpu time  111.8979: real time   28.3031
       DOS:  cpu time    0.0162: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  112.6624: real time   28.5005

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.7341633E-04  (-0.6568474E-04)
 number of electron    3072.0001278 magnetization 
 augmentation part      927.7883662 magnetization 

  free energy =  -0.197242050105E+04  energy without entropy=  -0.197273683272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6136: real time    0.4007
    FORLOC:  cpu time    0.5523: real time    0.1381
    FORNL :  cpu time    8.6298: real time    2.1583
    FORCOR:  cpu time    1.0467: real time    0.2613
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1350: real time    0.0337
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.42050105 eV

  energy  without entropy=    -1972.73683272  energy(sigma->0) =    -1972.52594494
 
 d Force =-0.1630767E-01[-0.138E+00, 0.106E+00]  d Energy =-0.1500515E-01-0.130E-02
 d Force =-0.1868911E+02[-0.293E+02,-0.804E+01]  d Ewald  =-0.1868651E+02-0.260E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1497: real time    0.3034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0206: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.420501  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.051301 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.5358: real time   10.9249
    FEWALD:  cpu time    0.1503: real time    0.0381
    ORTHCH:  cpu time   14.0392: real time    3.5109
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  712.4015: real time  181.1307


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time    1.6343: real time    0.4135
    SETDIJ:  cpu time    1.2844: real time    0.3212
     EDDAV:  cpu time  138.7341: real time   35.0480
       DOS:  cpu time    0.0027: real time    0.0052
    CHARGE:  cpu time    1.5572: real time    0.3921
    MIXING:  cpu time    0.0485: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time  143.2644: real time   36.1933

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.3772044E-01  (-0.2202627E-01)
 number of electron    3072.0001564 magnetization 
 augmentation part      927.7868866 magnetization 

  free energy =  -0.197238285403E+04  energy without entropy=  -0.197269752951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4134: real time    0.1118
    SETDIJ:  cpu time    0.3326: real time    0.0838
     EDDAV:  cpu time  127.2894: real time   32.1566
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6196: real time    0.4049
    MIXING:  cpu time    0.1510: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  129.8224: real time   32.7991

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2256374E-01  (-0.2314329E-01)
 number of electron    3072.0001564 magnetization 
 augmentation part      927.7812981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4158
  1.3662  1.1364  1.1364  0.8902  0.8902  0.7131  0.7131  0.6848  0.5490  0.5490
  0.4086  0.4086  0.4128  0.3593  0.1023  0.1084  0.1217  0.3101  0.2432  0.2432
  0.1597  0.2678  0.1693  0.1817  0.2512  0.2361  0.2361  0.1890  0.2002  0.2163
  0.2163  0.2295  0.2213  0.2213  0.2117

  free energy =  -0.197240541778E+04  energy without entropy=  -0.197272054652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4104: real time    0.1070
    SETDIJ:  cpu time    0.3368: real time    0.0853
     EDDAV:  cpu time  128.7272: real time   32.5191
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6504: real time    0.4099
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  131.2643: real time   33.1566

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.6033340E-05  (-0.7773408E-03)
 number of electron    3072.0001564 magnetization 
 augmentation part      927.7808434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4187
  1.3437  1.1499  1.1499  0.8990  0.8990  0.7222  0.7222  0.7015  0.5871  0.5871
  0.5333  0.4262  0.4262  0.4018  0.1041  0.1053  0.1195  0.2468  0.2468  0.2877
  0.2646  0.1581  0.2294  0.2294  0.1691  0.1829  0.1829  0.2476  0.1997  0.2191
  0.2191  0.2100  0.2180  0.2281  0.2281  0.2287

  free energy =  -0.197240541174E+04  energy without entropy=  -0.197271987897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4429: real time    0.1179
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  123.4358: real time   31.1915
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6202: real time    0.4053
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  125.9722: real time   31.8333

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6536022E-05  (-0.1407348E-03)
 number of electron    3072.0001564 magnetization 
 augmentation part      927.7808831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4194
  1.2493  1.1865  1.1865  0.9375  0.9375  0.7070  0.7070  0.7066  0.6568  0.6568
  0.5755  0.4255  0.4255  0.4012  0.0988  0.1057  0.1178  0.2541  0.2541  0.1403
  0.2756  0.2518  0.2518  0.2633  0.1718  0.2474  0.2310  0.2310  0.1829  0.1855
  0.1927  0.2174  0.2174  0.2243  0.2130  0.2130  0.2183

  free energy =  -0.197240540521E+04  energy without entropy=  -0.197272039019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4041: real time    0.1055
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time   84.3879: real time   21.4268
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   85.1354: real time   21.6184

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.7425679E-04  (-0.4075370E-04)
 number of electron    3072.0001564 magnetization 
 augmentation part      927.7808831 magnetization 

  free energy =  -0.197240533095E+04  energy without entropy=  -0.197271991026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6175: real time    0.4044
    FORLOC:  cpu time    0.5500: real time    0.1376
    FORNL :  cpu time    8.6531: real time    2.1641
    FORCOR:  cpu time    1.0640: real time    0.2714
    FORHAR:  cpu time    0.6178: real time    0.1516
    MIXING:  cpu time    0.1308: real time    0.0327
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.40533095 eV

  energy  without entropy=    -1972.71991026  energy(sigma->0) =    -1972.51019072
 
 d Force =-0.1581094E-01[-0.138E+00, 0.107E+00]  d Energy =-0.1517011E-01-0.641E-03
 d Force =-0.1854002E+02[-0.292E+02,-0.792E+01]  d Ewald  =-0.1853835E+02-0.167E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0999: real time    0.2872


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.405331  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.036131 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2815: real time   10.9073
    FEWALD:  cpu time    0.1511: real time    0.0384
    ORTHCH:  cpu time   13.9620: real time    3.4924
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  682.8605: real time  173.8168


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1615: real time    0.2940
    SETDIJ:  cpu time    1.4716: real time    0.3888
     EDDAV:  cpu time  132.9404: real time   33.5737
       DOS:  cpu time    0.4861: real time    0.1232
    CHARGE:  cpu time    1.7243: real time    0.4312
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  137.8348: real time   34.8236

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3868010E-01  (-0.2046730E-01)
 number of electron    3072.0001440 magnetization 
 augmentation part      927.7764203 magnetization 

  free energy =  -0.197236672511E+04  energy without entropy=  -0.197268086900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4030: real time    0.1057
    SETDIJ:  cpu time    0.3282: real time    0.0822
     EDDAV:  cpu time  127.1746: real time   32.1291
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6273: real time    0.4069
    MIXING:  cpu time    0.1381: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  129.6880: real time   32.7628

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2093225E-01  (-0.2125551E-01)
 number of electron    3072.0001440 magnetization 
 augmentation part      927.7802407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4268
  1.2275  1.2275  1.1979  1.0084  1.0084  0.7576  0.7576  0.7137  0.7137  0.6999
  0.5771  0.4288  0.4288  0.4702  0.4648  0.0985  0.1052  0.1172  0.3030  0.1382
  0.2410  0.2410  0.2766  0.2766  0.1664  0.1687  0.1809  0.1893  0.2380  0.2380
  0.2145  0.2145  0.2343  0.2343  0.2065  0.2134  0.2158  0.2270  0.2231

  free energy =  -0.197238765736E+04  energy without entropy=  -0.197270179919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4006: real time    0.1072
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  124.1589: real time   31.3729
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6193: real time    0.4049
    MIXING:  cpu time    0.1486: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  126.6722: real time   32.0086

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2205429E-03  (-0.8198188E-03)
 number of electron    3072.0001440 magnetization 
 augmentation part      927.7806685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4224
  1.2989  1.1237  1.1237  0.9219  0.9219  0.7282  0.7282  0.7615  0.6452  0.5483
  0.5483  0.3996  0.3996  0.3627  0.1092  0.1156  0.1427  0.1533  0.2340  0.2340
  0.1667  0.1803  0.2515  0.2515  0.2140  0.2140  0.2370  0.2370  0.2035  0.2065
  0.2065  0.2383  0.2229  0.2229  0.2306

  free energy =  -0.197238743682E+04  energy without entropy=  -0.197270116178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4121: real time    0.1082
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  123.1267: real time   31.1138
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6328: real time    0.4082
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.6372: real time   31.7468

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.6299379E-04  (-0.1600316E-03)
 number of electron    3072.0001440 magnetization 
 augmentation part      927.7835647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4211
  1.3371  1.1405  1.1405  0.9337  0.9337  0.7510  0.7510  0.7751  0.6451  0.5480
  0.5480  0.3918  0.3918  0.3578  0.1066  0.1151  0.2699  0.2699  0.1403  0.2339
  0.2339  0.1543  0.1668  0.1668  0.2565  0.1928  0.2437  0.2407  0.2021  0.2021
  0.2251  0.2251  0.2155  0.2155  0.2229  0.2141

  free energy =  -0.197238749981E+04  energy without entropy=  -0.197270169766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3901: real time    0.1041
    SETDIJ:  cpu time    0.3616: real time    0.0933
     EDDAV:  cpu time   89.3810: real time   22.6720
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   90.1495: real time   22.8738

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.8888065E-04  (-0.5709056E-04)
 number of electron    3072.0001440 magnetization 
 augmentation part      927.7835647 magnetization 

  free energy =  -0.197238741093E+04  energy without entropy=  -0.197270142706E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6025: real time    0.4007
    FORLOC:  cpu time    0.5497: real time    0.1375
    FORNL :  cpu time    8.6343: real time    2.1594
    FORCOR:  cpu time    1.0468: real time    0.2614
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1262: real time    0.0316
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.38741093 eV

  energy  without entropy=    -1972.70142706  energy(sigma->0) =    -1972.49208297
 
 d Force =-0.1867991E-01[-0.143E+00, 0.106E+00]  d Energy =-0.1792002E-01-0.760E-03
 d Force =-0.1824254E+02[-0.288E+02,-0.766E+01]  d Ewald  =-0.1824183E+02-0.706E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0694: real time    0.2764


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0086: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.387411  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1946.018211 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.3732: real time   10.9101
    FEWALD:  cpu time    0.1482: real time    0.0376
    ORTHCH:  cpu time   13.9224: real time    3.4822
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  676.5978: real time  172.2106


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time    2.1324: real time    0.5349
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  133.3941: real time   33.6849
       DOS:  cpu time    0.7597: real time    0.2249
    CHARGE:  cpu time    1.5643: real time    0.3935
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  138.2262: real time   34.9322

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.4485518E-01  (-0.2037147E-01)
 number of electron    3072.0001014 magnetization 
 augmentation part      927.7953159 magnetization 

  free energy =  -0.197234264463E+04  energy without entropy=  -0.197265670980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4165: real time    0.1088
    SETDIJ:  cpu time    0.3329: real time    0.0839
     EDDAV:  cpu time  127.1579: real time   32.1207
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6167: real time    0.4043
    MIXING:  cpu time    0.1336: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  129.6746: real time   32.7554

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2097463E-01  (-0.2145433E-01)
 number of electron    3072.0001014 magnetization 
 augmentation part      927.7832454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4242
  1.3035  1.1600  1.1600  0.9635  0.9635  0.8428  0.7658  0.7658  0.6652  0.5548
  0.5548  0.4856  0.4065  0.4065  0.4049  0.1018  0.1167  0.1352  0.1451  0.2428
  0.2428  0.2811  0.2715  0.1615  0.1671  0.2087  0.2087  0.1819  0.2422  0.2422
  0.2053  0.2053  0.2343  0.2343  0.2239  0.2239  0.2202  0.2202

  free energy =  -0.197236361927E+04  energy without entropy=  -0.197267800811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4074: real time    0.1063
    SETDIJ:  cpu time    0.3296: real time    0.0830
     EDDAV:  cpu time  127.1873: real time   32.1274
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6412: real time    0.4104
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.7212: real time   32.7661

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.8124055E-04  (-0.7645338E-03)
 number of electron    3072.0001014 magnetization 
 augmentation part      927.7826096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4275
  1.2614  1.1583  1.1583  0.9947  0.9947  0.7712  0.7712  0.8130  0.6837  0.6251
  0.6251  0.4806  0.4806  0.4890  0.4127  0.1021  0.1165  0.1348  0.1405  0.2510
  0.2510  0.2815  0.2786  0.1604  0.1663  0.1803  0.2185  0.2185  0.2395  0.2395
  0.2008  0.2127  0.2127  0.2341  0.2341  0.2330  0.2098  0.2223  0.2148

  free energy =  -0.197236353802E+04  energy without entropy=  -0.197267746854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4376: real time    0.1156
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  121.6704: real time   30.7476
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6132: real time    0.4034
    MIXING:  cpu time    0.1497: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  124.2140: real time   31.3899

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3764941E-04  (-0.1400557E-03)
 number of electron    3072.0001014 magnetization 
 augmentation part      927.7805773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4137
  1.1261  1.1261  1.0549  0.9608  0.9608  0.8240  0.6936  0.6936  0.5964  0.5106
  0.4281  0.4281  0.3677  0.3677  0.1069  0.1279  0.2892  0.2554  0.2554  0.1397
  0.1591  0.1683  0.1683  0.2490  0.2490  0.2090  0.2090  0.2424  0.2047  0.2060
  0.2060  0.2294  0.2230  0.2230  0.2202

  free energy =  -0.197236357567E+04  energy without entropy=  -0.197267792085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1069
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time   93.7246: real time   23.7599
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   94.4732: real time   23.9524

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.3718882E-04  (-0.6508791E-04)
 number of electron    3072.0001014 magnetization 
 augmentation part      927.7805773 magnetization 

  free energy =  -0.197236353849E+04  energy without entropy=  -0.197267771251E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6120: real time    0.4030
    FORLOC:  cpu time    0.5394: real time    0.1373
    FORNL :  cpu time    8.6469: real time    2.1598
    FORCOR:  cpu time    1.0545: real time    0.2647
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1218: real time    0.0305
    OFIELD:  cpu time    0.0021: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.36353849 eV

  energy  without entropy=    -1972.67771251  energy(sigma->0) =    -1972.46826316
 
 d Force =-0.2491971E-01[-0.150E+00, 0.999E-01]  d Energy =-0.2387244E-01-0.105E-02
 d Force =-0.1780190E+02[-0.283E+02,-0.726E+01]  d Ewald  =-0.1780210E+02 0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0705: real time    0.2774


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0352: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.363538  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.994338 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5640: real time   10.9646
    FEWALD:  cpu time    0.1523: real time    0.0380
    ORTHCH:  cpu time   13.9989: real time    3.5017
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  683.5088: real time  173.9452


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7065: real time    0.1791
    SETDIJ:  cpu time    0.7989: real time    0.2000
     EDDAV:  cpu time  134.2610: real time   33.9475
       DOS:  cpu time    0.2331: real time    0.0584
    CHARGE:  cpu time    1.5650: real time    0.3913
    MIXING:  cpu time    0.0456: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  137.6134: real time   34.7886

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.5457331E-01  (-0.2216207E-01)
 number of electron    3072.0000531 magnetization 
 augmentation part      927.7766573 magnetization 

  free energy =  -0.197230900237E+04  energy without entropy=  -0.197262369111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4197: real time    0.1099
    SETDIJ:  cpu time    0.3381: real time    0.0856
     EDDAV:  cpu time  125.4715: real time   31.7067
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6268: real time    0.4067
    MIXING:  cpu time    0.1290: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  128.0009: real time   32.3452

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2317916E-01  (-0.2313271E-01)
 number of electron    3072.0000530 magnetization 
 augmentation part      927.7717107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4140
  1.1573  1.1573  1.0460  1.0060  1.0060  0.7953  0.6939  0.6939  0.5794  0.5794
  0.4838  0.4838  0.4097  0.4097  0.1029  0.1117  0.2847  0.2847  0.1371  0.2946
  0.1590  0.1695  0.1695  0.2208  0.2208  0.1865  0.1949  0.2447  0.2447  0.2409
  0.2319  0.2319  0.2290  0.2183  0.2157  0.2157  0.2080

  free energy =  -0.197233218153E+04  energy without entropy=  -0.197264753994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4055: real time    0.1058
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  123.1100: real time   31.1135
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6331: real time    0.4058
    MIXING:  cpu time    0.1328: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  125.6241: real time   31.7444

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6020651E-03  (-0.1021123E-02)
 number of electron    3072.0000530 magnetization 
 augmentation part      927.7728166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4219
  1.2040  1.2040  1.0593  1.0097  1.0097  0.7951  0.7951  0.7371  0.7371  0.6050
  0.5203  0.5203  0.4089  0.4089  0.1033  0.1033  0.2903  0.2903  0.3028  0.1376
  0.1531  0.1690  0.1690  0.2231  0.2231  0.1870  0.2431  0.2431  0.2424  0.2316
  0.2316  0.2311  0.1967  0.2029  0.2029  0.2184  0.2118  0.2118

  free energy =  -0.197233157946E+04  energy without entropy=  -0.197264618568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1074
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  127.4664: real time   32.2028
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6373: real time    0.4100
    MIXING:  cpu time    0.1294: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.9753: real time   32.8396

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.3765494E-04  (-0.1660476E-03)
 number of electron    3072.0000530 magnetization 
 augmentation part      927.7713596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4259
  1.1991  1.1991  1.1624  0.9987  0.9987  0.9111  0.9111  0.7452  0.7452  0.6051
  0.5281  0.5281  0.4000  0.4000  0.1013  0.1049  0.3007  0.3007  0.1305  0.3020
  0.1532  0.1666  0.1666  0.2248  0.2248  0.2294  0.2294  0.1837  0.1875  0.2465
  0.2447  0.2447  0.2054  0.2054  0.2303  0.2303  0.2275  0.2181  0.2181

  free energy =  -0.197233161712E+04  energy without entropy=  -0.197264635893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3978: real time    0.1052
    SETDIJ:  cpu time    0.3360: real time    0.0814
     EDDAV:  cpu time   92.6858: real time   23.4936
       DOS:  cpu time    0.0160: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   93.4356: real time   23.6844

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.6378692E-04  (-0.5771392E-04)
 number of electron    3072.0000530 magnetization 
 augmentation part      927.7713596 magnetization 

  free energy =  -0.197233155333E+04  energy without entropy=  -0.197264632018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6034: real time    0.4009
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6226: real time    2.1569
    FORCOR:  cpu time    1.0557: real time    0.2644
    FORHAR:  cpu time    0.6078: real time    0.1520
    MIXING:  cpu time    0.1471: real time    0.0368
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.33155333 eV

  energy  without entropy=    -1972.64632018  energy(sigma->0) =    -1972.43647561
 
 d Force =-0.3279412E-01[-0.158E+00, 0.928E-01]  d Energy =-0.3198515E-01-0.809E-03
 d Force =-0.1720125E+02[-0.277E+02,-0.670E+01]  d Ewald  =-0.1720225E+02 0.999E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0752: real time    0.2787


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.331553  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.962353 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.7933: real time   10.9227
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.8917: real time    3.4741
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  681.9535: real time  173.4784


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7068: real time    0.1787
    SETDIJ:  cpu time    1.1414: real time    0.2856
     EDDAV:  cpu time  139.7886: real time   35.3310
       DOS:  cpu time    0.7341: real time    0.1992
    CHARGE:  cpu time    1.7268: real time    0.4338
    MIXING:  cpu time    0.0445: real time    0.0111
    --------------------------------------------
      LOOP:  cpu time  144.1449: real time   36.4401

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.6286451E-01  (-0.2326571E-01)
 number of electron    3072.0000263 magnetization 
 augmentation part      927.7555250 magnetization 

  free energy =  -0.197226875261E+04  energy without entropy=  -0.197258364962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4152: real time    0.1091
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  126.9669: real time   32.0767
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6349: real time    0.4088
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.4845: real time   32.7117

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2560289E-01  (-0.2388599E-01)
 number of electron    3072.0000264 magnetization 
 augmentation part      927.7526971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4300
  1.4786  1.1421  1.0866  1.0866  0.9077  0.9077  0.7591  0.6136  0.6136  0.5975
  0.5975  0.4046  0.4046  0.3660  0.1028  0.1242  0.2671  0.2671  0.2480  0.2480
  0.1390  0.1526  0.2188  0.2188  0.1666  0.1716  0.1825  0.2385  0.2385  0.1937
  0.2421  0.2370  0.2250  0.2113  0.2113  0.2090

  free energy =  -0.197229435551E+04  energy without entropy=  -0.197261078562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3985: real time    0.1041
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  128.3456: real time   32.4248
       DOS:  cpu time    0.0159: real time    0.0040
    CHARGE:  cpu time    1.6430: real time    0.4094
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  130.8583: real time   33.0563

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.3101091E-02  (-0.2805243E-02)
 number of electron    3072.0000263 magnetization 
 augmentation part      927.7447420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  1.5846  1.1320  1.1320  1.0938  0.9071  0.9071  0.7624  0.6187  0.6187  0.5975
  0.5975  0.4236  0.4236  0.3833  0.1038  0.1135  0.2767  0.2767  0.1294  0.1397
  0.2426  0.2426  0.1611  0.2195  0.2195  0.1687  0.1799  0.1820  0.2439  0.2439
  0.2432  0.2414  0.2267  0.2267  0.2113  0.2113  0.1995

  free energy =  -0.197229125441E+04  energy without entropy=  -0.197260575832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4178: real time    0.1135
    SETDIJ:  cpu time    0.3311: real time    0.0834
     EDDAV:  cpu time  133.7380: real time   33.7703
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6225: real time    0.4057
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  136.2582: real time   34.4101

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.2726907E-03  (-0.5833210E-03)
 number of electron    3072.0000263 magnetization 
 augmentation part      927.7519938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4311
  1.6746  1.1496  1.1496  1.0814  0.9104  0.9104  0.8482  0.6191  0.6191  0.5887
  0.5887  0.4698  0.4698  0.4038  0.0978  0.1031  0.2768  0.2768  0.1311  0.1396
  0.1525  0.1626  0.2714  0.2397  0.2397  0.2193  0.2193  0.1808  0.1830  0.2450
  0.2450  0.2419  0.2274  0.2274  0.1929  0.2114  0.2114  0.2034

  free energy =  -0.197229098172E+04  energy without entropy=  -0.197260660383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4001: real time    0.1074
    SETDIJ:  cpu time    0.3256: real time    0.0816
     EDDAV:  cpu time  121.8203: real time   30.7896
       DOS:  cpu time    0.0185: real time    0.0047
    CHARGE:  cpu time    1.6327: real time    0.4082
    MIXING:  cpu time    0.1363: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  124.3340: real time   31.4257

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.9110541E-04  (-0.1302120E-03)
 number of electron    3072.0000263 magnetization 
 augmentation part      927.7557527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4299
  1.6864  1.1398  1.1398  1.0915  0.9115  0.9115  0.9106  0.6086  0.6086  0.6200
  0.6200  0.4797  0.4797  0.3920  0.0975  0.0955  0.2906  0.2906  0.2881  0.1357
  0.1357  0.2201  0.2201  0.1582  0.2403  0.2403  0.1700  0.1796  0.1826  0.2196
  0.2196  0.2407  0.2407  0.2417  0.2293  0.1960  0.2092  0.2092  0.2151

  free energy =  -0.197229089062E+04  energy without entropy=  -0.197260606618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4855: real time    0.1357
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time   80.3652: real time   20.4129
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   81.1932: real time   20.6343

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3382022E-04  (-0.2897625E-04)
 number of electron    3072.0000263 magnetization 
 augmentation part      927.7557527 magnetization 

  free energy =  -0.197229085680E+04  energy without entropy=  -0.197260611863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6231: real time    0.4058
    FORLOC:  cpu time    0.5505: real time    0.1376
    FORNL :  cpu time    8.6339: real time    2.1593
    FORCOR:  cpu time    1.0553: real time    0.2643
    FORHAR:  cpu time    0.6081: real time    0.1521
    MIXING:  cpu time    0.1462: real time    0.0366
    OFIELD:  cpu time    0.0014: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.29085680 eV

  energy  without entropy=    -1972.60611863  energy(sigma->0) =    -1972.39594408
 
 d Force =-0.4111844E-01[-0.166E+00, 0.839E-01]  d Energy =-0.4069653E-01-0.422E-03
 d Force =-0.1643421E+02[-0.269E+02,-0.598E+01]  d Ewald  =-0.1643580E+02 0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0983: real time    0.2870


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0352: real time    0.0125

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.290857  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.921657 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4370: real time   10.9351
    FEWALD:  cpu time    0.1515: real time    0.0385
    ORTHCH:  cpu time   13.9299: real time    3.4834
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  813.0409: real time  206.7277


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4027: real time    0.3558
    SETDIJ:  cpu time    0.7918: real time    0.1981
     EDDAV:  cpu time  141.4229: real time   35.7261
       DOS:  cpu time    0.4921: real time    0.1205
    CHARGE:  cpu time    1.5921: real time    0.3978
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  145.7505: real time   36.8106

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.7249372E-01  (-0.2392051E-01)
 number of electron    3072.0000323 magnetization 
 augmentation part      927.7359085 magnetization 

  free energy =  -0.197221839690E+04  energy without entropy=  -0.197253405061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4232: real time    0.1118
    SETDIJ:  cpu time    0.3295: real time    0.0827
     EDDAV:  cpu time  126.9013: real time   32.0623
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6202: real time    0.4051
    MIXING:  cpu time    0.1247: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.4158: real time   32.6974

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2517131E-01  (-0.2488008E-01)
 number of electron    3072.0000323 magnetization 
 augmentation part      927.7399276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4236
  1.7739  1.0395  1.0395  1.0303  0.8889  0.8889  0.8424  0.6337  0.6337  0.5342
  0.5342  0.4592  0.0971  0.1020  0.1020  0.3081  0.3081  0.2923  0.1307  0.2596
  0.2596  0.1482  0.1653  0.1653  0.2164  0.2164  0.2491  0.2427  0.2345  0.2345
  0.2264  0.2107  0.2107  0.1977  0.1871  0.1871

  free energy =  -0.197224356821E+04  energy without entropy=  -0.197255763456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4104: real time    0.1081
    SETDIJ:  cpu time    0.3352: real time    0.0848
     EDDAV:  cpu time  123.3010: real time   31.1606
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6343: real time    0.4088
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  125.8288: real time   31.7997

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1433379E-02  (-0.1886505E-02)
 number of electron    3072.0000323 magnetization 
 augmentation part      927.7478582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4286
  1.7856  1.0864  1.0864  1.0952  0.8905  0.8905  0.7964  0.7964  0.6173  0.6173
  0.4892  0.4636  0.3561  0.0963  0.1017  0.1017  0.3050  0.3050  0.1295  0.2806
  0.1502  0.1534  0.2554  0.2554  0.2203  0.2203  0.1724  0.2405  0.2405  0.2275
  0.2225  0.2225  0.1823  0.2077  0.2077  0.1911  0.1994

  free energy =  -0.197224213483E+04  energy without entropy=  -0.197255765413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4440: real time    0.1176
    SETDIJ:  cpu time    0.3350: real time    0.0846
     EDDAV:  cpu time  138.1922: real time   34.8857
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6179: real time    0.4045
    MIXING:  cpu time    0.1341: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  140.7378: real time   35.5294

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.3238092E-06  (-0.2880751E-03)
 number of electron    3072.0000323 magnetization 
 augmentation part      927.7508577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4287
  1.7936  1.2082  1.0875  1.0875  0.8951  0.8951  0.8073  0.8073  0.6102  0.6102
  0.4954  0.4612  0.3523  0.3280  0.3280  0.0961  0.0961  0.1060  0.1295  0.2571
  0.2571  0.2625  0.2625  0.1509  0.1535  0.1634  0.2466  0.2382  0.2327  0.2327
  0.2131  0.2131  0.2271  0.1838  0.1871  0.1956  0.2094  0.2094

  free energy =  -0.197224213450E+04  energy without entropy=  -0.197255734767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4317: real time    0.1149
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  104.6143: real time   26.4860
       DOS:  cpu time    0.0193: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time  105.3938: real time   26.6883

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.6842159E-04  (-0.7008580E-04)
 number of electron    3072.0000323 magnetization 
 augmentation part      927.7508577 magnetization 

  free energy =  -0.197224206608E+04  energy without entropy=  -0.197255731684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5999: real time    0.4026
    FORLOC:  cpu time    0.5572: real time    0.1373
    FORNL :  cpu time    8.6264: real time    2.1566
    FORCOR:  cpu time    1.0847: real time    0.2740
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1353: real time    0.0338
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.24206608 eV

  energy  without entropy=    -1972.55731684  energy(sigma->0) =    -1972.34714967
 
 d Force =-0.4919405E-01[-0.175E+00, 0.763E-01]  d Energy =-0.4879072E-01-0.403E-03
 d Force =-0.1549756E+02[-0.259E+02,-0.508E+01]  d Ewald  =-0.1549964E+02 0.209E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0604: real time    0.2739


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.242066  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.872866 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3708: real time   10.9324
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   14.0406: real time    3.5117
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  714.2854: real time  181.6818


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8303: real time    0.2101
    SETDIJ:  cpu time    0.6708: real time    0.1683
     EDDAV:  cpu time  136.1162: real time   34.4075
       DOS:  cpu time    0.3779: real time    0.1203
    CHARGE:  cpu time    1.6550: real time    0.4161
    MIXING:  cpu time    0.0483: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  139.7010: real time   35.3351

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7761587E-01  (-0.1904910E-01)
 number of electron    3072.0000657 magnetization 
 augmentation part      927.7621159 magnetization 

  free energy =  -0.197216451864E+04  energy without entropy=  -0.197247887136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4443: real time    0.1184
    SETDIJ:  cpu time    0.3331: real time    0.0816
     EDDAV:  cpu time  127.0398: real time   32.0988
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6274: real time    0.4069
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.6117: real time   32.7476

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2025915E-01  (-0.2070644E-01)
 number of electron    3072.0000657 magnetization 
 augmentation part      927.7551632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  1.7915  1.0306  1.0306  1.0352  1.0352  0.6664  0.6664  0.6857  0.6857  0.5180
  0.4254  0.4254  0.4458  0.3226  0.0956  0.0956  0.1190  0.2816  0.2816  0.1338
  0.1495  0.1495  0.2118  0.2118  0.2464  0.2464  0.1721  0.2372  0.2295  0.1867
  0.2126  0.2126  0.1968  0.2111  0.2069

  free energy =  -0.197218477778E+04  energy without entropy=  -0.197249938224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3871: real time    0.0993
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  121.4387: real time   30.6902
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6342: real time    0.4086
    MIXING:  cpu time    0.1240: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  123.9273: real time   31.3151

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2608704E-03  (-0.1027085E-02)
 number of electron    3072.0000657 magnetization 
 augmentation part      927.7489917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4296
  1.7962  1.0709  1.0709  1.0377  1.0377  0.7053  0.7053  0.6615  0.6309  0.6309
  0.4977  0.4528  0.4219  0.4219  0.0958  0.0958  0.2884  0.2884  0.1184  0.1324
  0.1490  0.1490  0.2196  0.2196  0.2478  0.2478  0.1719  0.2014  0.2014  0.1873
  0.1950  0.2353  0.2332  0.2244  0.2129  0.2102

  free energy =  -0.197218451691E+04  energy without entropy=  -0.197249873874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4134: real time    0.1113
    SETDIJ:  cpu time    0.3269: real time    0.0820
     EDDAV:  cpu time  119.6612: real time   30.2511
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6462: real time    0.4087
    MIXING:  cpu time    0.1273: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  122.1908: real time   30.8893

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1331343E-04  (-0.1587696E-03)
 number of electron    3072.0000658 magnetization 
 augmentation part      927.7475560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4296
  1.7914  1.0635  1.0635  1.0870  1.0870  0.7442  0.7442  0.6917  0.6149  0.6149
  0.5349  0.4182  0.4182  0.4396  0.0949  0.0949  0.2908  0.2908  0.1199  0.1305
  0.1497  0.1497  0.2690  0.2217  0.2217  0.1677  0.2433  0.2433  0.2038  0.2038
  0.1848  0.1898  0.2344  0.2317  0.2230  0.2081  0.2132

  free energy =  -0.197218453023E+04  energy without entropy=  -0.197249912150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4302: real time    0.1115
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time   82.7195: real time   21.0219
       DOS:  cpu time    0.0177: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   83.5004: real time   21.2218

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.5334814E-04  (-0.2887866E-04)
 number of electron    3072.0000658 magnetization 
 augmentation part      927.7475560 magnetization 

  free energy =  -0.197218447688E+04  energy without entropy=  -0.197249899268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5936: real time    0.3984
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6393: real time    2.1628
    FORCOR:  cpu time    1.0487: real time    0.2619
    FORHAR:  cpu time    0.6080: real time    0.1521
    MIXING:  cpu time    0.1298: real time    0.0325
    OFIELD:  cpu time    0.0022: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.18447688 eV

  energy  without entropy=    -1972.49899268  energy(sigma->0) =    -1972.28931548
 
 d Force =-0.5791096E-01[-0.184E+00, 0.679E-01]  d Energy =-0.5758920E-01-0.322E-03
 d Force =-0.1442334E+02[-0.248E+02,-0.404E+01]  d Ewald  =-0.1442576E+02 0.243E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2632: real time    0.4289


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0241: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.184477  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.815277 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5111: real time   11.1589
    FEWALD:  cpu time    0.1503: real time    0.0383
    ORTHCH:  cpu time   14.0436: real time    3.5120
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  666.4075: real time  170.0469


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8702: real time    0.2295
    SETDIJ:  cpu time    1.2939: real time    0.3239
     EDDAV:  cpu time  133.5400: real time   33.7897
       DOS:  cpu time    0.5438: real time    1.5198
    CHARGE:  cpu time    1.2791: real time    1.3037
    MIXING:  cpu time    0.5672: real time    0.5660
    --------------------------------------------
      LOOP:  cpu time  138.6303: real time   38.7407

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.8638401E-01  (-0.1878987E-01)
 number of electron    3072.0000972 magnetization 
 augmentation part      927.7426133 magnetization 

  free energy =  -0.197209814622E+04  energy without entropy=  -0.197241044222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8242: real time    1.4721
    SETDIJ:  cpu time    0.3348: real time    0.0847
     EDDAV:  cpu time  127.0343: real time   32.0943
       DOS:  cpu time    0.5377: real time    5.0396
    CHARGE:  cpu time    1.5383: real time    0.3877
    MIXING:  cpu time    0.1395: real time    0.0350
    --------------------------------------------
      LOOP:  cpu time  129.8763: real time   38.1062

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1989947E-01  (-0.2058094E-01)
 number of electron    3072.0000972 magnetization 
 augmentation part      927.7355703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4378
  1.8036  1.1693  1.0949  1.0949  0.8884  0.8884  0.7926  0.7926  0.6372  0.6372
  0.6682  0.4718  0.4718  0.4254  0.4254  0.0951  0.0951  0.1165  0.1275  0.2896
  0.2896  0.1472  0.1472  0.2696  0.2194  0.2194  0.1680  0.1853  0.1902  0.1902
  0.2443  0.2443  0.2106  0.2106  0.2280  0.2280  0.2398  0.2281  0.2291

  free energy =  -0.197211804568E+04  energy without entropy=  -0.197243081900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8200: real time   10.5109
    SETDIJ:  cpu time    0.3452: real time    0.0845
     EDDAV:  cpu time  125.6320: real time   31.7416
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6264: real time    0.4067
    MIXING:  cpu time    0.1489: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  128.5892: real time   42.7852

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1507740E-03  (-0.8416607E-03)
 number of electron    3072.0000972 magnetization 
 augmentation part      927.7390579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4411
  1.7780  1.0954  1.0731  1.0731  0.8585  0.8585  0.7609  0.7609  0.6005  0.6005
  0.5372  0.5372  0.3333  0.3333  0.3453  0.0970  0.0970  0.1186  0.1477  0.1508
  0.1713  0.2361  0.2361  0.2527  0.2527  0.2483  0.1835  0.1835  0.1907  0.2145
  0.2145  0.2292  0.2292  0.2183  0.2221

  free energy =  -0.197211789491E+04  energy without entropy=  -0.197243064995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4151: real time    0.1091
    SETDIJ:  cpu time    0.3365: real time    0.0850
     EDDAV:  cpu time  122.8699: real time   31.0590
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6191: real time    0.4049
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.3800: real time   31.6928

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5683512E-04  (-0.1461803E-03)
 number of electron    3072.0000972 magnetization 
 augmentation part      927.7390761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4384
  1.8061  1.1125  1.0741  1.0741  0.8867  0.8867  0.7637  0.7637  0.5974  0.5974
  0.5308  0.5308  0.3653  0.3437  0.3437  0.0960  0.0960  0.1162  0.1422  0.1511
  0.1666  0.2517  0.2517  0.2597  0.2549  0.1825  0.1825  0.2193  0.2193  0.1882
  0.2423  0.2068  0.2068  0.2247  0.2247  0.2230

  free energy =  -0.197211795174E+04  energy without entropy=  -0.197243053715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1055
    SETDIJ:  cpu time    0.3313: real time    0.0834
     EDDAV:  cpu time   90.6316: real time   22.9881
       DOS:  cpu time    0.0210: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   91.3909: real time   23.1837

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.7113052E-04  (-0.4451453E-04)
 number of electron    3072.0000972 magnetization 
 augmentation part      927.7390761 magnetization 

  free energy =  -0.197211788061E+04  energy without entropy=  -0.197243063604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5607: real time    0.3917
    FORLOC:  cpu time    0.5480: real time    0.1370
    FORNL :  cpu time    8.6037: real time    2.1525
    FORCOR:  cpu time    1.0485: real time    0.2622
    FORHAR:  cpu time    0.6137: real time    0.1538
    MIXING:  cpu time    0.1261: real time    0.0315
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.11788061 eV

  energy  without entropy=    -1972.43063604  energy(sigma->0) =    -1972.22213242
 
 d Force =-0.6679158E-01[-0.193E+00, 0.596E-01]  d Energy =-0.6659626E-01-0.195E-03
 d Force =-0.1321882E+02[-0.236E+02,-0.286E+01]  d Ewald  =-0.1322146E+02 0.264E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2622: real time    0.3914


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0275: real time    0.0104

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.117881  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.748680 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3671: real time   11.0121
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   14.0055: real time    3.5030
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  681.2841: real time  192.9886


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3274: real time    0.3396
    SETDIJ:  cpu time    1.3298: real time    0.3329
     EDDAV:  cpu time  134.3003: real time   33.9084
       DOS:  cpu time    0.5179: real time    0.1295
    CHARGE:  cpu time    1.5620: real time    0.3906
    MIXING:  cpu time    0.0461: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  139.0857: real time   35.1130

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.9647326E-01  (-0.2195688E-01)
 number of electron    3072.0001073 magnetization 
 augmentation part      927.7309701 magnetization 

  free energy =  -0.197202147849E+04  energy without entropy=  -0.197233101828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4051: real time    0.1059
    SETDIJ:  cpu time    0.3291: real time    0.0826
     EDDAV:  cpu time  126.9365: real time   32.0715
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6392: real time    0.4099
    MIXING:  cpu time    0.1338: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.4619: real time   32.7080

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2208333E-01  (-0.2231613E-01)
 number of electron    3072.0001073 magnetization 
 augmentation part      927.7353271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4382
  1.8444  1.1173  1.0770  1.0770  0.9538  0.9538  0.7802  0.7802  0.5971  0.5971
  0.5128  0.5128  0.4852  0.3935  0.3935  0.0963  0.0963  0.1205  0.1447  0.1504
  0.2731  0.2731  0.2469  0.2469  0.1636  0.1830  0.1830  0.1771  0.2531  0.2168
  0.2168  0.2391  0.2391  0.2339  0.2007  0.2176  0.2176  0.1874

  free energy =  -0.197204356182E+04  energy without entropy=  -0.197235434699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4177: real time    0.1089
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  129.7816: real time   32.7800
       DOS:  cpu time    0.0170: real time    0.0044
    CHARGE:  cpu time    1.6146: real time    0.4039
    MIXING:  cpu time    0.1370: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  132.2941: real time   33.4131

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1265429E-03  (-0.7076953E-03)
 number of electron    3072.0001073 magnetization 
 augmentation part      927.7336909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4437
  1.8475  1.1006  1.0911  1.0911  0.9746  0.9746  0.7478  0.7478  0.6745  0.6745
  0.5953  0.5672  0.5672  0.4465  0.3398  0.3398  0.0967  0.0967  0.1134  0.2670
  0.2670  0.1446  0.1456  0.1596  0.2593  0.2454  0.2454  0.2131  0.2131  0.1790
  0.1790  0.2041  0.2041  0.1883  0.1953  0.2349  0.2349  0.2185  0.2185

  free energy =  -0.197204343527E+04  energy without entropy=  -0.197235293674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4003: real time    0.1062
    SETDIJ:  cpu time    0.3247: real time    0.0813
     EDDAV:  cpu time  118.7844: real time   30.0392
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.5270: real time   30.2312

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2742995E-04  (-0.8920539E-04)
 number of electron    3072.0001073 magnetization 
 augmentation part      927.7336909 magnetization 

  free energy =  -0.197204346270E+04  energy without entropy=  -0.197235336252E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6122: real time    0.4031
    FORLOC:  cpu time    0.5473: real time    0.1376
    FORNL :  cpu time    8.6084: real time    2.1524
    FORCOR:  cpu time    1.0469: real time    0.2614
    FORHAR:  cpu time    0.6076: real time    0.1520
    MIXING:  cpu time    0.1473: real time    0.0368
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.04346270 eV

  energy  without entropy=    -1972.35336252  energy(sigma->0) =    -1972.14676264
 
 d Force =-0.7498571E-01[-0.201E+00, 0.509E-01]  d Energy =-0.7441791E-01-0.568E-03
 d Force =-0.1190989E+02[-0.223E+02,-0.156E+01]  d Ewald  =-0.1191267E+02 0.278E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0732: real time    0.2782


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.043463  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.674262 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3657: real time   10.9208
    FEWALD:  cpu time    0.1682: real time    0.0429
    ORTHCH:  cpu time   13.6758: real time    3.4216
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  587.2117: real time  149.5304


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3855: real time    0.0985
    SETDIJ:  cpu time    1.2270: real time    0.3069
     EDDAV:  cpu time  134.7259: real time   34.0520
       DOS:  cpu time    0.4068: real time    0.1480
    CHARGE:  cpu time    1.5554: real time    0.3909
    MIXING:  cpu time    0.0467: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  138.3507: real time   35.0093

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1010257E+00  (-0.2158551E-01)
 number of electron    3072.0001089 magnetization 
 augmentation part      927.7360441 magnetization 

  free energy =  -0.197194240962E+04  energy without entropy=  -0.197224805784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4338: real time    0.1197
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  127.2929: real time   32.1677
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6345: real time    0.4088
    MIXING:  cpu time    0.1245: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  129.8285: real time   32.8131

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2101697E-01  (-0.2107607E-01)
 number of electron    3072.0001089 magnetization 
 augmentation part      927.7323275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4191
  1.6691  1.0813  0.9289  0.9289  0.9352  0.9352  0.7556  0.6772  0.6772  0.5618
  0.4591  0.4591  0.3416  0.0974  0.1047  0.1353  0.1353  0.2802  0.2802  0.1536
  0.1798  0.1798  0.1700  0.2673  0.1836  0.2552  0.2552  0.2013  0.2091  0.2091
  0.2406  0.2354  0.2354  0.2207  0.2207  0.2274

  free energy =  -0.197196342658E+04  energy without entropy=  -0.197226878210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4069: real time    0.1072
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  125.3987: real time   31.6888
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6242: real time    0.4061
    MIXING:  cpu time    0.1289: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.9027: real time   32.3206

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2682873E-03  (-0.8369198E-03)
 number of electron    3072.0001089 magnetization 
 augmentation part      927.7322129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4278
  1.6711  1.0633  0.9791  0.9791  0.9054  0.9054  0.8693  0.7095  0.7095  0.5537
  0.5372  0.5372  0.4651  0.3266  0.3266  0.0973  0.1035  0.1368  0.1368  0.1538
  0.1751  0.1751  0.1682  0.2634  0.2534  0.2534  0.1837  0.1958  0.1958  0.2201
  0.2201  0.2127  0.2127  0.2416  0.2321  0.2321  0.2274

  free energy =  -0.197196315830E+04  energy without entropy=  -0.197226844361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4145: real time    0.1123
    SETDIJ:  cpu time    0.3293: real time    0.0829
     EDDAV:  cpu time  125.8608: real time   31.8001
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6273: real time    0.4069
    MIXING:  cpu time    0.1321: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  128.3809: real time   32.4396

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3931491E-04  (-0.1053125E-03)
 number of electron    3072.0001089 magnetization 
 augmentation part      927.7318122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4287
  1.6714  0.9985  0.9985  1.0112  0.9529  0.8840  0.8840  0.7583  0.7583  0.5687
  0.5687  0.5559  0.4636  0.3363  0.3363  0.0974  0.1035  0.1381  0.1381  0.2720
  0.1528  0.1699  0.1699  0.1705  0.2617  0.2444  0.2444  0.1811  0.2324  0.2324
  0.1939  0.2091  0.2091  0.2050  0.2413  0.2150  0.2363  0.2272

  free energy =  -0.197196319761E+04  energy without entropy=  -0.197226874612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4071: real time    0.1066
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time   80.2033: real time   20.3746
       DOS:  cpu time    0.0178: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   80.9546: real time   20.5675

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3570132E-04  (-0.2236737E-04)
 number of electron    3072.0001089 magnetization 
 augmentation part      927.7318122 magnetization 

  free energy =  -0.197196316191E+04  energy without entropy=  -0.197226854019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5888: real time    0.3973
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6191: real time    2.1556
    FORCOR:  cpu time    1.0721: real time    0.2699
    FORHAR:  cpu time    0.6113: real time    0.1530
    MIXING:  cpu time    0.1345: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.96316191 eV

  energy  without entropy=    -1972.26854019  energy(sigma->0) =    -1972.06495467
 
 d Force =-0.8099836E-01[-0.206E+00, 0.439E-01]  d Energy =-0.8030079E-01-0.698E-03
 d Force =-0.1054218E+02[-0.209E+02,-0.200E+00]  d Ewald  =-0.1054488E+02 0.270E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0813: real time    0.2809


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.1278: real time    0.0603

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.963162  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.593962 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3576: real time   10.9439
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.9519: real time    3.4890
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  672.5435: real time  171.3428


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0160: real time    0.2582
    SETDIJ:  cpu time    1.0499: real time    0.2629
     EDDAV:  cpu time  140.6417: real time   35.5238
       DOS:  cpu time    0.5136: real time    0.1285
    CHARGE:  cpu time    1.5917: real time    0.3980
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  144.8627: real time   36.5838

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.1037777E+00  (-0.2054137E-01)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.7333647 magnetization 

  free energy =  -0.197185941989E+04  energy without entropy=  -0.197215996676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4347: real time    0.1151
    SETDIJ:  cpu time    0.3291: real time    0.0827
     EDDAV:  cpu time  126.9936: real time   32.0851
       DOS:  cpu time    0.0160: real time    0.0041
    CHARGE:  cpu time    1.6203: real time    0.4051
    MIXING:  cpu time    0.1507: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.5445: real time   32.7299

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2109605E-01  (-0.2112409E-01)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.7281242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4376
  1.6383  1.0555  1.0555  1.0180  0.8319  0.8319  0.9009  0.7496  0.7496  0.5462
  0.5462  0.4725  0.3877  0.0979  0.3147  0.1198  0.1356  0.1474  0.2607  0.2607
  0.2656  0.2333  0.2333  0.1679  0.1679  0.1760  0.2445  0.1911  0.2013  0.2013
  0.2356  0.2215  0.2215  0.2211  0.2118

  free energy =  -0.197188051595E+04  energy without entropy=  -0.197217993835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4139: real time    0.1101
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  124.2772: real time   31.4039
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6247: real time    0.4062
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  126.7839: real time   32.0374

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3696611E-03  (-0.8850267E-03)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.7270244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4376
  1.6725  1.0644  1.0644  1.0228  0.8355  0.8355  0.8990  0.7507  0.7507  0.5262
  0.5262  0.5017  0.4083  0.4083  0.0922  0.3064  0.2335  0.2335  0.1241  0.1311
  0.2726  0.1477  0.2523  0.2523  0.1691  0.1691  0.1789  0.2384  0.2356  0.2193
  0.2193  0.1899  0.2175  0.2009  0.2009  0.2042

  free energy =  -0.197188014628E+04  energy without entropy=  -0.197218070360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3957: real time    0.1034
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time  127.0663: real time   32.1050
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6222: real time    0.4056
    MIXING:  cpu time    0.1265: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time  129.5542: real time   32.7319

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1866074E-04  (-0.1360921E-03)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.7277178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4360
  1.6665  1.0663  1.0663  1.0517  0.8545  0.8545  0.8424  0.7624  0.7624  0.6269
  0.5214  0.5214  0.4580  0.4078  0.0929  0.3095  0.1121  0.1219  0.2468  0.2468
  0.1469  0.2703  0.1624  0.1625  0.2491  0.2491  0.1829  0.1829  0.1880  0.2128
  0.2128  0.1977  0.2052  0.2172  0.2258  0.2393  0.2358

  free energy =  -0.197188016495E+04  energy without entropy=  -0.197218072794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4027: real time    0.1051
    SETDIJ:  cpu time    0.3256: real time    0.0816
     EDDAV:  cpu time   80.4396: real time   20.4402
       DOS:  cpu time    0.0185: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   81.1864: real time   20.6317

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4937273E-04  (-0.3227640E-04)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.7277178 magnetization 

  free energy =  -0.197188011557E+04  energy without entropy=  -0.197218049502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6205: real time    0.4051
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6448: real time    2.1616
    FORCOR:  cpu time    1.0470: real time    0.2623
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1301: real time    0.0325
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.88011557 eV

  energy  without entropy=    -1972.18049502  energy(sigma->0) =    -1971.98024205
 
 d Force =-0.8340613E-01[-0.206E+00, 0.396E-01]  d Energy =-0.8304634E-01-0.360E-03
 d Force =-0.9154682E+01[-0.195E+02, 0.120E+01]  d Ewald  =-0.9157283E+01 0.260E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0551: real time    0.2718


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0260: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.880116  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.510915 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2797: real time   10.8983
    FEWALD:  cpu time    0.1504: real time    0.0383
    ORTHCH:  cpu time   14.0198: real time    3.5163
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  679.0048: real time  172.8450


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1820: real time    0.3024
    SETDIJ:  cpu time    1.3705: real time    0.3437
     EDDAV:  cpu time  128.8843: real time   32.5848
       DOS:  cpu time    0.6174: real time    0.1537
    CHARGE:  cpu time    1.5592: real time    0.3899
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  133.6628: real time   33.7869

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1022028E+00  (-0.1700300E-01)
 number of electron    3072.0001401 magnetization 
 augmentation part      927.7210216 magnetization 

  free energy =  -0.197177796214E+04  energy without entropy=  -0.197207263539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4173: real time    0.1099
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  127.2453: real time   32.1516
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6311: real time    0.4080
    MIXING:  cpu time    0.1296: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  129.7658: real time   32.7897

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1834621E-01  (-0.1876774E-01)
 number of electron    3072.0001401 magnetization 
 augmentation part      927.7251621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4351
  1.6722  1.1033  1.1033  1.0009  0.8977  0.8977  0.9032  0.7690  0.7690  0.5789
  0.5789  0.4842  0.4842  0.4337  0.3535  0.3535  0.0930  0.1064  0.1154  0.1472
  0.1527  0.2712  0.2712  0.1673  0.1673  0.2684  0.1835  0.1835  0.2461  0.2461
  0.2126  0.2126  0.2028  0.2028  0.2024  0.2176  0.2392  0.2392  0.2390

  free energy =  -0.197179630835E+04  energy without entropy=  -0.197209099059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3933: real time    0.1024
    SETDIJ:  cpu time    0.3574: real time    0.0919
     EDDAV:  cpu time  121.0629: real time   30.6003
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6255: real time    0.4065
    MIXING:  cpu time    0.1490: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  123.6070: real time   31.2425

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4948763E-04  (-0.6001534E-03)
 number of electron    3072.0001400 magnetization 
 augmentation part      927.7262302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4356
  1.4992  1.1412  1.1412  0.8660  0.8660  0.8978  0.8978  0.6443  0.6443  0.6206
  0.6206  0.4306  0.4306  0.0928  0.2861  0.2861  0.3043  0.1237  0.1306  0.2687
  0.2687  0.1494  0.1638  0.1638  0.2426  0.2403  0.2296  0.2046  0.2046  0.1855
  0.1855  0.2075  0.2043  0.2043  0.2000

  free energy =  -0.197179625886E+04  energy without entropy=  -0.197209132755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4180: real time    0.1115
    SETDIJ:  cpu time    0.3326: real time    0.0841
     EDDAV:  cpu time  116.4014: real time   29.4327
       DOS:  cpu time    0.0159: real time    0.0041
    CHARGE:  cpu time    1.6437: real time    0.4102
    MIXING:  cpu time    0.1240: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  118.9360: real time   30.0738

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.7523783E-04  (-0.1067474E-03)
 number of electron    3072.0001401 magnetization 
 augmentation part      927.7272194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4312
  1.5160  1.1313  1.1313  0.9181  0.9181  0.8504  0.8504  0.6673  0.6673  0.6183
  0.6183  0.4292  0.4292  0.0927  0.3010  0.3010  0.3033  0.1231  0.1303  0.1415
  0.2605  0.2605  0.1659  0.1659  0.2494  0.1731  0.2089  0.2089  0.2310  0.2310
  0.2320  0.1839  0.2040  0.2040  0.2068  0.1992

  free energy =  -0.197179633410E+04  energy without entropy=  -0.197209127293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3952: real time    0.1030
    SETDIJ:  cpu time    0.3420: real time    0.0870
     EDDAV:  cpu time   83.0891: real time   21.0953
       DOS:  cpu time    0.0160: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.8523: real time   21.2895

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.7888017E-04  (-0.4142645E-04)
 number of electron    3072.0001401 magnetization 
 augmentation part      927.7272194 magnetization 

  free energy =  -0.197179625522E+04  energy without entropy=  -0.197209114868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5990: real time    0.3998
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.6259: real time    2.1574
    FORCOR:  cpu time    1.0576: real time    0.2651
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1247: real time    0.0312
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.79625522 eV

  energy  without entropy=    -1972.09114868  energy(sigma->0) =    -1971.89455304
 
 d Force =-0.8378261E-01[-0.207E+00, 0.396E-01]  d Energy =-0.8386035E-01 0.777E-04
 d Force =-0.7806369E+01[-0.182E+02, 0.256E+01]  d Ewald  =-0.7808821E+01 0.245E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0681: real time    0.2764


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0399: real time    0.0159

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.796255  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.427055 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.1878: real time   10.9337
    FEWALD:  cpu time    0.1491: real time    0.0379
    ORTHCH:  cpu time   13.8651: real time    3.4676
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  656.2188: real time  167.1947


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1146: real time    0.2804
    SETDIJ:  cpu time    1.4199: real time    0.3551
     EDDAV:  cpu time  124.9768: real time   31.5986
       DOS:  cpu time    0.2538: real time    0.0636
    CHARGE:  cpu time    1.5742: real time    0.3936
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  129.3885: real time   32.7037

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.1013036E+00  (-0.1619435E-01)
 number of electron    3072.0001474 magnetization 
 augmentation part      927.7326391 magnetization 

  free energy =  -0.197169503052E+04  energy without entropy=  -0.197198390182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5944: real time    0.1552
    SETDIJ:  cpu time    0.3581: real time    0.0924
     EDDAV:  cpu time  127.0097: real time   32.0892
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6254: real time    0.4064
    MIXING:  cpu time    0.1330: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  129.7376: real time   32.7808

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1745096E-01  (-0.1770493E-01)
 number of electron    3072.0001474 magnetization 
 augmentation part      927.7320281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4329
  1.6334  1.1155  1.1155  0.9375  0.9375  0.8331  0.8331  0.7398  0.7398  0.6225
  0.6225  0.4845  0.4845  0.4105  0.3236  0.0946  0.2841  0.2841  0.1273  0.1273
  0.1326  0.1379  0.2434  0.2434  0.1640  0.2493  0.2477  0.2453  0.2102  0.2102
  0.2301  0.2213  0.1816  0.1816  0.2083  0.1997  0.1997  0.1946

  free energy =  -0.197171248148E+04  energy without entropy=  -0.197200210965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4177: real time    0.1120
    SETDIJ:  cpu time    0.3298: real time    0.0829
     EDDAV:  cpu time  121.2804: real time   30.6550
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6393: real time    0.4099
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  123.8221: real time   31.2986

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3192784E-03  (-0.6800840E-03)
 number of electron    3072.0001474 magnetization 
 augmentation part      927.7314601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4410
  1.6413  1.1006  1.1006  0.9318  0.9318  0.9210  0.9210  0.8038  0.8038  0.6627
  0.6627  0.5247  0.5247  0.4301  0.3275  0.3275  0.0917  0.2995  0.1271  0.1271
  0.1364  0.1364  0.2211  0.2211  0.2461  0.2461  0.2517  0.2472  0.2400  0.1682
  0.2316  0.2237  0.2155  0.2080  0.1915  0.1915  0.1937  0.1842  0.1842

  free energy =  -0.197171216220E+04  energy without entropy=  -0.197200133110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4557: real time    0.1228
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  121.3911: real time   30.6842
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  122.1927: real time   30.8938

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1228409E-04  (-0.9637720E-04)
 number of electron    3072.0001474 magnetization 
 augmentation part      927.7314601 magnetization 

  free energy =  -0.197171217449E+04  energy without entropy=  -0.197200134554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6012: real time    0.4003
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6265: real time    2.1570
    FORCOR:  cpu time    1.0517: real time    0.2637
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1464: real time    0.0366
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.71217449 eV

  energy  without entropy=    -1972.00134554  energy(sigma->0) =    -1971.80856484
 
 d Force =-0.8412984E-01[-0.207E+00, 0.391E-01]  d Energy =-0.8408073E-01-0.491E-04
 d Force =-0.6555389E+01[-0.170E+02, 0.385E+01]  d Ewald  =-0.6557637E+01 0.225E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0756: real time    0.2791


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0479: real time    0.0165

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.712174  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.342974 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.7119: real time   10.9481
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   14.1142: real time    3.5295
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  572.6764: real time  145.8592


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3873: real time    0.0991
    SETDIJ:  cpu time    1.4099: real time    0.3531
     EDDAV:  cpu time  125.8346: real time   31.8102
       DOS:  cpu time    0.4754: real time    0.1189
    CHARGE:  cpu time    1.8023: real time    0.4507
    MIXING:  cpu time    0.0448: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  129.9567: real time   32.8441

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1002756E+00  (-0.1634162E-01)
 number of electron    3072.0001332 magnetization 
 augmentation part      927.7346940 magnetization 

  free energy =  -0.197161188661E+04  energy without entropy=  -0.197189561030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4654: real time    0.1222
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  125.3628: real time   31.6737
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6173: real time    0.4047
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  127.9148: real time   32.3179

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1778357E-01  (-0.1761164E-01)
 number of electron    3072.0001331 magnetization 
 augmentation part      927.7242516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4327
  1.1425  1.1425  1.0864  1.0864  0.9886  0.9886  0.7930  0.7930  0.6329  0.6329
  0.5135  0.5135  0.3777  0.3557  0.3557  0.0868  0.1212  0.1346  0.1383  0.1383
  0.2567  0.2567  0.2647  0.1837  0.1837  0.2143  0.2143  0.2480  0.2376  0.2376
  0.1938  0.1984  0.2149  0.2149  0.2113  0.2229

  free energy =  -0.197162967019E+04  energy without entropy=  -0.197191347116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1096
    SETDIJ:  cpu time    0.3371: real time    0.0853
     EDDAV:  cpu time  126.6077: real time   31.9883
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6287: real time    0.4067
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.1341: real time   32.6262

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1444832E-02  (-0.1404471E-02)
 number of electron    3072.0001331 magnetization 
 augmentation part      927.7218301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4361
  1.2139  1.2139  1.0861  1.0861  0.9462  0.9462  0.8288  0.8288  0.6305  0.6305
  0.5268  0.5268  0.4246  0.4246  0.4146  0.0864  0.1151  0.1366  0.1366  0.1464
  0.2647  0.2647  0.2521  0.2521  0.2236  0.2236  0.1796  0.1796  0.2480  0.1922
  0.1975  0.1975  0.2310  0.2310  0.2129  0.2129  0.2220

  free energy =  -0.197162822536E+04  energy without entropy=  -0.197191183571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4085: real time    0.1072
    SETDIJ:  cpu time    0.3373: real time    0.0854
     EDDAV:  cpu time  128.2314: real time   32.3898
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6084: real time    0.4039
    MIXING:  cpu time    0.1406: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  130.7435: real time   33.0242

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.4904094E-04  (-0.1929200E-03)
 number of electron    3072.0001331 magnetization 
 augmentation part      927.7193058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4335
  1.2166  1.2166  1.0895  1.0895  0.9173  0.9173  0.8439  0.8439  0.6494  0.6494
  0.6354  0.4945  0.4945  0.3949  0.3949  0.0855  0.1036  0.2698  0.2698  0.2383
  0.2383  0.1313  0.1427  0.1427  0.2471  0.2471  0.2491  0.1780  0.1858  0.1858
  0.1927  0.1998  0.1998  0.2277  0.2277  0.2335  0.2122  0.2185

  free energy =  -0.197162827440E+04  energy without entropy=  -0.197191207669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4430: real time    0.1179
    SETDIJ:  cpu time    0.3297: real time    0.0827
     EDDAV:  cpu time   86.5339: real time   21.9570
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   87.3234: real time   22.1619

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.5594786E-04  (-0.4795981E-04)
 number of electron    3072.0001331 magnetization 
 augmentation part      927.7193058 magnetization 

  free energy =  -0.197162821845E+04  energy without entropy=  -0.197191175814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6136: real time    0.4034
    FORLOC:  cpu time    0.5493: real time    0.1374
    FORNL :  cpu time    8.6126: real time    2.1536
    FORCOR:  cpu time    1.0667: real time    0.2685
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1255: real time    0.0328
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.62821845 eV

  energy  without entropy=    -1971.91175814  energy(sigma->0) =    -1971.72273168
 
 d Force =-0.8395652E-01[-0.207E+00, 0.393E-01]  d Energy =-0.8395604E-01-0.483E-06
 d Force =-0.5423158E+01[-0.159E+02, 0.502E+01]  d Ewald  =-0.5425197E+01 0.204E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0626: real time    0.2741


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.628218  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.259018 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5214: real time   10.9230
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.8976: real time    3.4754
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  671.8202: real time  170.9812


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8352: real time    0.2106
    SETDIJ:  cpu time    1.4509: real time    0.3872
     EDDAV:  cpu time  120.8172: real time   30.5767
       DOS:  cpu time    0.8126: real time    0.2777
    CHARGE:  cpu time    1.5518: real time    0.3905
    MIXING:  cpu time    0.0474: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  125.5170: real time   31.8552

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1030181E+00  (-0.1709501E-01)
 number of electron    3072.0001040 magnetization 
 augmentation part      927.6994923 magnetization 

  free energy =  -0.197152525630E+04  energy without entropy=  -0.197180271510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1065
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  125.2936: real time   31.6641
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6339: real time    0.4086
    MIXING:  cpu time    0.1507: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  127.8288: real time   32.3035

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1837456E-01  (-0.1905459E-01)
 number of electron    3072.0001041 magnetization 
 augmentation part      927.7069496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4222
  1.1052  1.1052  1.0713  1.0713  0.8909  0.7731  0.7731  0.5970  0.5970  0.5299
  0.5299  0.5447  0.3803  0.1022  0.3324  0.3324  0.1259  0.1390  0.2656  0.2656
  0.1480  0.1567  0.2685  0.2685  0.2530  0.2416  0.2416  0.1866  0.1967  0.2006
  0.2006  0.2112  0.2267  0.2221  0.2221

  free energy =  -0.197154363085E+04  energy without entropy=  -0.197182163934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4117: real time    0.1083
    SETDIJ:  cpu time    0.3319: real time    0.0836
     EDDAV:  cpu time  123.9309: real time   31.3148
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6194: real time    0.4049
    MIXING:  cpu time    0.1228: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  126.4332: real time   31.9464

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1818650E-03  (-0.6578107E-03)
 number of electron    3072.0001040 magnetization 
 augmentation part      927.7051069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4207
  1.1112  1.1112  1.0766  1.0766  0.8893  0.7716  0.7716  0.5444  0.5444  0.5704
  0.5704  0.5301  0.5301  0.3817  0.1003  0.2944  0.2944  0.1169  0.2752  0.2529
  0.2529  0.1417  0.1485  0.1581  0.2611  0.2419  0.2419  0.2401  0.2273  0.2195
  0.2121  0.2024  0.2024  0.1899  0.1957  0.1957

  free energy =  -0.197154381272E+04  energy without entropy=  -0.197182149393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4869: real time    0.1342
    SETDIJ:  cpu time    0.3307: real time    0.0832
     EDDAV:  cpu time  125.1876: real time   31.6327
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6323: real time    0.4081
    MIXING:  cpu time    0.1264: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time  127.7807: real time   32.2941

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1246160E-03  (-0.1757341E-03)
 number of electron    3072.0001040 magnetization 
 augmentation part      927.7073960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4216
  1.1450  1.1450  1.0663  1.0663  0.9177  0.7924  0.7924  0.6074  0.6074  0.5980
  0.5980  0.5133  0.5133  0.3818  0.0929  0.2961  0.2961  0.1158  0.2586  0.2586
  0.1416  0.1483  0.1576  0.2707  0.1688  0.2602  0.2413  0.2413  0.2378  0.2353
  0.1921  0.1921  0.1968  0.2207  0.2098  0.2098  0.2123

  free energy =  -0.197154368810E+04  energy without entropy=  -0.197182145766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3990: real time    0.1040
    SETDIJ:  cpu time    0.3298: real time    0.0831
     EDDAV:  cpu time   80.2807: real time   20.3931
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   81.0266: real time   20.5846

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4250818E-04  (-0.3776246E-04)
 number of electron    3072.0001040 magnetization 
 augmentation part      927.7073960 magnetization 

  free energy =  -0.197154364560E+04  energy without entropy=  -0.197182123438E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5556: real time    0.3901
    FORLOC:  cpu time    0.5489: real time    0.1373
    FORNL :  cpu time    8.6401: real time    2.1612
    FORCOR:  cpu time    1.0477: real time    0.2616
    FORHAR:  cpu time    0.5987: real time    0.1517
    MIXING:  cpu time    0.1275: real time    0.0315
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.54364560 eV

  energy  without entropy=    -1971.82123438  energy(sigma->0) =    -1971.63617519
 
 d Force =-0.8478501E-01[-0.209E+00, 0.396E-01]  d Energy =-0.8457285E-01-0.212E-03
 d Force =-0.4448117E+01[-0.149E+02, 0.605E+01]  d Ewald  =-0.4450020E+01 0.190E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0523: real time    0.2686


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.543646  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.174445 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3770: real time   10.9326
    FEWALD:  cpu time    0.1502: real time    0.0382
    ORTHCH:  cpu time   13.6748: real time    3.4196
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  655.4415: real time  167.0561


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1693: real time    0.2956
    SETDIJ:  cpu time    1.0679: real time    0.2677
     EDDAV:  cpu time  123.3634: real time   31.2346
       DOS:  cpu time    0.2659: real time    0.0948
    CHARGE:  cpu time    1.5541: real time    0.3937
    MIXING:  cpu time    0.0477: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  127.4686: real time   32.2988

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1049957E+00  (-0.1807710E-01)
 number of electron    3072.0000681 magnetization 
 augmentation part      927.6969024 magnetization 

  free energy =  -0.197143869237E+04  energy without entropy=  -0.197171057175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4127: real time    0.1058
    SETDIJ:  cpu time    0.3311: real time    0.0833
     EDDAV:  cpu time  125.5042: real time   31.7096
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6192: real time    0.4051
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  128.0281: real time   32.3442

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1925812E-01  (-0.1932248E-01)
 number of electron    3072.0000681 magnetization 
 augmentation part      927.6995320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4161
  1.1719  1.1719  1.0460  1.0460  0.9464  0.8136  0.8136  0.6646  0.6646  0.5175
  0.5175  0.5446  0.5446  0.3570  0.3570  0.3204  0.3204  0.0937  0.1148  0.2400
  0.2400  0.1465  0.1465  0.1503  0.1590  0.2624  0.2535  0.2535  0.2415  0.2415
  0.1782  0.1989  0.1989  0.1958  0.2230  0.2230  0.2219  0.2138  0.2138

  free energy =  -0.197145795049E+04  energy without entropy=  -0.197172856321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4003: real time    0.1061
    SETDIJ:  cpu time    0.3336: real time    0.0842
     EDDAV:  cpu time  120.1386: real time   30.3661
       DOS:  cpu time    0.0160: real time    0.0046
    CHARGE:  cpu time    1.6440: real time    0.4089
    MIXING:  cpu time    0.1500: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  122.6798: real time   31.0065

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.4844653E-03  (-0.8965838E-03)
 number of electron    3072.0000681 magnetization 
 augmentation part      927.6995015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4103
  1.1226  1.1226  1.0078  1.0078  0.8666  0.7788  0.7788  0.6100  0.6100  0.4840
  0.4840  0.5134  0.1087  0.1087  0.3195  0.3195  0.3241  0.1489  0.1489  0.1572
  0.2387  0.2387  0.1731  0.2615  0.1926  0.1926  0.2556  0.2502  0.2368  0.2368
  0.2313  0.2159  0.2199  0.2020  0.1918

  free energy =  -0.197145746603E+04  energy without entropy=  -0.197172922428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4043: real time    0.1089
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  122.8608: real time   31.0497
       DOS:  cpu time    0.0204: real time    0.0054
    CHARGE:  cpu time    1.6142: real time    0.4037
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.3490: real time   31.6801

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.7677951E-04  (-0.1532406E-03)
 number of electron    3072.0000681 magnetization 
 augmentation part      927.7025405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  1.1451  1.1451  1.0115  1.0115  0.8404  0.8141  0.8141  0.6537  0.6537  0.4742
  0.4742  0.5276  0.1072  0.1072  0.3287  0.3287  0.3278  0.1505  0.1505  0.1517
  0.2388  0.2388  0.2720  0.1696  0.2422  0.2422  0.2527  0.2438  0.2438  0.1936
  0.1936  0.1912  0.2023  0.2167  0.2194  0.2194

  free energy =  -0.197145754281E+04  energy without entropy=  -0.197172888022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3961: real time    0.1046
    SETDIJ:  cpu time    0.3385: real time    0.0858
     EDDAV:  cpu time   94.9639: real time   24.0726
       DOS:  cpu time    0.0178: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   95.7163: real time   24.2676

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.8449476E-04  (-0.6163162E-04)
 number of electron    3072.0000681 magnetization 
 augmentation part      927.7025405 magnetization 

  free energy =  -0.197145745831E+04  energy without entropy=  -0.197172923274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6028: real time    0.4031
    FORLOC:  cpu time    0.5573: real time    0.1374
    FORNL :  cpu time    8.6551: real time    2.1655
    FORCOR:  cpu time    1.0459: real time    0.2612
    FORHAR:  cpu time    0.6092: real time    0.1525
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.45745831 eV

  energy  without entropy=    -1971.72923274  energy(sigma->0) =    -1971.54804979
 
 d Force =-0.8700266E-01[-0.211E+00, 0.373E-01]  d Energy =-0.8618728E-01-0.815E-03
 d Force =-0.3673391E+01[-0.142E+02, 0.688E+01]  d Ewald  =-0.3675101E+01 0.171E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2578: real time    0.3636


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0141: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.457458  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.088258 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5792: real time   10.9569
    FEWALD:  cpu time    0.1514: real time    0.0386
    ORTHCH:  cpu time   13.9102: real time    3.4791
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  666.3763: real time  169.7715


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0706: real time    0.2693
    SETDIJ:  cpu time    1.2328: real time    0.3084
     EDDAV:  cpu time  132.1678: real time   33.4595
       DOS:  cpu time    0.5652: real time    0.1415
    CHARGE:  cpu time    1.7561: real time    0.4392
    MIXING:  cpu time    0.0476: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  136.8427: real time   34.6307

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1080102E+00  (-0.1989967E-01)
 number of electron    3072.0000196 magnetization 
 augmentation part      927.7063706 magnetization 

  free energy =  -0.197134953264E+04  energy without entropy=  -0.197161360206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3991: real time    0.1062
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  126.8654: real time   32.0538
       DOS:  cpu time    0.0161: real time    0.0045
    CHARGE:  cpu time    1.6345: real time    0.4077
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  129.3756: real time   32.6875

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2107612E-01  (-0.2053194E-01)
 number of electron    3072.0000197 magnetization 
 augmentation part      927.7043200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4157
  1.1740  1.1740  1.1033  1.1033  0.8418  0.8418  0.7447  0.7447  0.7150  0.4815
  0.4815  0.5767  0.3651  0.0998  0.3491  0.1153  0.3228  0.3228  0.1453  0.1453
  0.1551  0.2555  0.2555  0.1684  0.2429  0.2429  0.2525  0.2525  0.2539  0.1902
  0.1902  0.2264  0.2264  0.1951  0.2175  0.2117  0.2117  0.1990

  free energy =  -0.197137060876E+04  energy without entropy=  -0.197163579329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1084
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time  123.2001: real time   31.1379
       DOS:  cpu time    0.0200: real time    0.0053
    CHARGE:  cpu time    1.6218: real time    0.4055
    MIXING:  cpu time    0.1381: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  125.7146: real time   31.7735

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1436733E-02  (-0.1457953E-02)
 number of electron    3072.0000196 magnetization 
 augmentation part      927.7067153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4201
  1.1584  1.1584  1.1460  1.1460  0.8250  0.8250  0.7296  0.7296  0.6505  0.6505
  0.5055  0.5055  0.5613  0.4058  0.3274  0.3274  0.3240  0.1012  0.1107  0.2405
  0.2405  0.1460  0.1460  0.1558  0.2693  0.2594  0.2535  0.2535  0.1661  0.1715
  0.1898  0.1970  0.1970  0.2293  0.2244  0.2244  0.2020  0.2180  0.2124

  free energy =  -0.197136917202E+04  energy without entropy=  -0.197163391143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4527: real time    0.1192
    SETDIJ:  cpu time    0.3373: real time    0.0854
     EDDAV:  cpu time  138.3953: real time   34.9387
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6296: real time    0.4075
    MIXING:  cpu time    0.1519: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time  140.9830: real time   35.5930

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.7702102E-04  (-0.2090479E-03)
 number of electron    3072.0000196 magnetization 
 augmentation part      927.7060498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4044
  1.1342  1.1342  1.0753  0.8802  0.8802  0.6258  0.6258  0.6508  0.6508  0.5925
  0.4463  0.4463  0.3512  0.3512  0.1146  0.1146  0.3056  0.1489  0.1489  0.2326
  0.2326  0.1603  0.2701  0.2548  0.2548  0.1750  0.1750  0.1876  0.1990  0.2385
  0.2189  0.2189  0.2295  0.2212  0.2093

  free energy =  -0.197136924904E+04  energy without entropy=  -0.197163414007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4138: real time    0.1094
    SETDIJ:  cpu time    0.3268: real time    0.0819
     EDDAV:  cpu time   97.3231: real time   24.6591
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   98.0815: real time   24.8550

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.2061232E-04  (-0.7026760E-04)
 number of electron    3072.0000196 magnetization 
 augmentation part      927.7060498 magnetization 

  free energy =  -0.197136922843E+04  energy without entropy=  -0.197163398495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5996: real time    0.3999
    FORLOC:  cpu time    0.5506: real time    0.1377
    FORNL :  cpu time    8.6640: real time    2.1669
    FORCOR:  cpu time    1.0483: real time    0.2618
    FORHAR:  cpu time    0.6081: real time    0.1520
    MIXING:  cpu time    0.1226: real time    0.0307
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.36922843 eV

  energy  without entropy=    -1971.63398495  energy(sigma->0) =    -1971.45748060
 
 d Force =-0.8962106E-01[-0.214E+00, 0.349E-01]  d Energy =-0.8822988E-01-0.139E-02
 d Force =-0.3107336E+01[-0.137E+02, 0.750E+01]  d Ewald  =-0.3108921E+01 0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2212: real time    0.3282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0389: real time    0.0194

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.369228  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.000028 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3851: real time   10.9660
    FEWALD:  cpu time    0.1505: real time    0.0383
    ORTHCH:  cpu time   14.1168: real time    3.5311
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  698.0317: real time  177.7156


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7200: real time    0.1828
    SETDIJ:  cpu time    1.3107: real time    0.3283
     EDDAV:  cpu time  128.2380: real time   32.4391
       DOS:  cpu time    0.7129: real time    0.1786
    CHARGE:  cpu time    1.5636: real time    0.3932
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  132.5941: real time   33.5344

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1117218E+00  (-0.1898664E-01)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.7193393 magnetization 

  free energy =  -0.197125752726E+04  energy without entropy=  -0.197151515337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4153: real time    0.1108
    SETDIJ:  cpu time    0.3300: real time    0.0828
     EDDAV:  cpu time  125.3655: real time   31.6762
       DOS:  cpu time    0.0186: real time    0.0048
    CHARGE:  cpu time    1.6106: real time    0.4031
    MIXING:  cpu time    0.1153: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  127.8649: real time   32.3089

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1967396E-01  (-0.2039345E-01)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.7119211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4032
  1.1046  1.1046  1.1082  0.9142  0.9142  0.6710  0.6710  0.6629  0.6629  0.5888
  0.4641  0.4641  0.3781  0.3781  0.1132  0.1132  0.3099  0.3099  0.1484  0.1484
  0.2330  0.2330  0.1587  0.1702  0.1771  0.2636  0.2514  0.2514  0.1953  0.1953
  0.2188  0.2188  0.2065  0.2388  0.2270  0.2270  0.2230

  free energy =  -0.197127720122E+04  energy without entropy=  -0.197153391080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5303: real time    0.1430
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  121.5463: real time   30.7199
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6154: real time    0.4057
    MIXING:  cpu time    0.1284: real time    0.0328
    --------------------------------------------
      LOOP:  cpu time  124.1512: real time   31.3875

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8139719E-04  (-0.6832778E-03)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.7095124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4098
  1.2475  1.1146  1.1146  0.9965  0.8514  0.6749  0.6749  0.6966  0.6966  0.6021
  0.5203  0.5203  0.3934  0.3934  0.1105  0.1131  0.3101  0.2943  0.2943  0.2768
  0.1466  0.1466  0.2249  0.2249  0.1580  0.1700  0.1771  0.2521  0.2318  0.2318
  0.2375  0.2375  0.1944  0.1944  0.2044  0.2044  0.2231  0.2166

  free energy =  -0.197127711982E+04  energy without entropy=  -0.197153452916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4216: real time    0.1122
    SETDIJ:  cpu time    0.3360: real time    0.0816
     EDDAV:  cpu time  120.1810: real time   30.3763
       DOS:  cpu time    0.0185: real time    0.0048
    CHARGE:  cpu time    1.6133: real time    0.4035
    MIXING:  cpu time    0.1369: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  122.7098: real time   31.0127

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.6209011E-05  (-0.1025120E-03)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.7073191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4121
  1.3024  1.1201  1.1201  1.1105  0.8110  0.6641  0.6641  0.6956  0.6956  0.6078
  0.5552  0.5552  0.4036  0.4036  0.1071  0.1140  0.3066  0.2979  0.2979  0.2760
  0.2760  0.1502  0.1502  0.1518  0.2344  0.2344  0.2544  0.1696  0.1757  0.1874
  0.1874  0.2365  0.2365  0.2371  0.2049  0.2280  0.2121  0.2185  0.2185

  free energy =  -0.197127711361E+04  energy without entropy=  -0.197153426906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4302: real time    0.1138
    SETDIJ:  cpu time    0.3294: real time    0.0827
     EDDAV:  cpu time   86.5819: real time   21.9706
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.3583: real time   22.1714

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3145006E-04  (-0.3439663E-04)
 number of electron    3071.9999577 magnetization 
 augmentation part      927.7073191 magnetization 

  free energy =  -0.197127708216E+04  energy without entropy=  -0.197153426605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6146: real time    0.4037
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6454: real time    2.1620
    FORCOR:  cpu time    1.0449: real time    0.2615
    FORHAR:  cpu time    0.6075: real time    0.1520
    MIXING:  cpu time    0.1460: real time    0.0365
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.27708216 eV

  energy  without entropy=    -1971.53426605  energy(sigma->0) =    -1971.36281012
 
 d Force =-0.9278825E-01[-0.217E+00, 0.317E-01]  d Energy =-0.9214627E-01-0.642E-03
 d Force =-0.2753924E+01[-0.134E+02, 0.791E+01]  d Ewald  =-0.2755370E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2596: real time    0.3462


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0198: real time    0.0090

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.277082  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.907882 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.7903: real time   10.9486
    FEWALD:  cpu time    0.1529: real time    0.0390
    ORTHCH:  cpu time   13.9644: real time    3.4922
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  662.2455: real time  168.6092


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3846: real time    0.0983
    SETDIJ:  cpu time    1.0129: real time    0.2537
     EDDAV:  cpu time  125.0031: real time   31.6146
       DOS:  cpu time    0.3361: real time    0.1267
    CHARGE:  cpu time    1.5513: real time    0.3914
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  128.3365: real time   32.4969

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.1158841E+00  (-0.1797571E-01)
 number of electron    3071.9999102 magnetization 
 augmentation part      927.7094280 magnetization 

  free energy =  -0.197116122955E+04  energy without entropy=  -0.197140958575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4406: real time    0.1163
    SETDIJ:  cpu time    0.3315: real time    0.0835
     EDDAV:  cpu time  125.2809: real time   31.6537
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6316: real time    0.4082
    MIXING:  cpu time    0.1286: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  127.8310: real time   32.2988

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2205097E-01  (-0.2063956E-01)
 number of electron    3071.9999101 magnetization 
 augmentation part      927.6981867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4139
  1.3373  1.3373  0.9878  0.9878  0.6421  0.6421  0.7168  0.7168  0.6614  0.6614
  0.5538  0.3575  0.3575  0.3223  0.3223  0.2949  0.2949  0.1081  0.1183  0.1385
  0.2225  0.2225  0.1521  0.2564  0.1634  0.1776  0.1776  0.1822  0.2409  0.2409
  0.2376  0.1994  0.2110  0.2163  0.2163  0.2244

  free energy =  -0.197118328052E+04  energy without entropy=  -0.197143239535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4052: real time    0.1088
    SETDIJ:  cpu time    0.3341: real time    0.0844
     EDDAV:  cpu time  125.2215: real time   31.6366
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6138: real time    0.4039
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  127.7195: real time   32.2700

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3161327E-02  (-0.2239136E-02)
 number of electron    3071.9999101 magnetization 
 augmentation part      927.7086431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4182
  1.3222  1.3222  0.9923  0.9923  0.7712  0.7712  0.6431  0.6431  0.7255  0.7255
  0.5052  0.5052  0.3493  0.3493  0.3440  0.0965  0.1155  0.2911  0.2911  0.1386
  0.2240  0.2240  0.2646  0.1518  0.1593  0.2508  0.2377  0.2377  0.2400  0.1776
  0.1776  0.1790  0.1945  0.2163  0.2163  0.2149  0.2118

  free energy =  -0.197118011919E+04  energy without entropy=  -0.197142863108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4243: real time    0.1154
    SETDIJ:  cpu time    0.3314: real time    0.0834
     EDDAV:  cpu time  128.6367: real time   32.5166
       DOS:  cpu time    0.0194: real time    0.0051
    CHARGE:  cpu time    1.6321: real time    0.4081
    MIXING:  cpu time    0.1316: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  131.1763: real time   33.1618

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1164581E-03  (-0.2699678E-03)
 number of electron    3071.9999101 magnetization 
 augmentation part      927.7100246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4241
  1.3387  1.3387  1.2138  0.9576  0.9576  0.7685  0.7685  0.6245  0.6245  0.7216
  0.5050  0.5050  0.3522  0.3522  0.0968  0.3337  0.1153  0.1279  0.2911  0.2911
  0.2427  0.2427  0.1502  0.1578  0.1784  0.1784  0.1790  0.2554  0.2478  0.2478
  0.2438  0.2438  0.1951  0.2099  0.2099  0.2173  0.2173  0.2125

  free energy =  -0.197118023565E+04  energy without entropy=  -0.197142888118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4067: real time    0.1082
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  100.7589: real time   25.5158
       DOS:  cpu time    0.0175: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  101.5096: real time   25.7104

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.4429574E-04  (-0.5784318E-04)
 number of electron    3071.9999101 magnetization 
 augmentation part      927.7100246 magnetization 

  free energy =  -0.197118019135E+04  energy without entropy=  -0.197142880725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6031: real time    0.4009
    FORLOC:  cpu time    0.5484: real time    0.1372
    FORNL :  cpu time    8.6659: real time    2.1673
    FORCOR:  cpu time    1.0553: real time    0.2644
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1346: real time    0.0337
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.18019135 eV

  energy  without entropy=    -1971.42880725  energy(sigma->0) =    -1971.26306332
 
 d Force =-0.9710007E-01[-0.222E+00, 0.280E-01]  d Energy =-0.9689081E-01-0.209E-03
 d Force =-0.2613057E+01[-0.133E+02, 0.810E+01]  d Ewald  =-0.2614495E+01 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2184: real time    0.3270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0323: real time    0.0129

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.180191  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.810991 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.3101: real time   10.9094
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9903: real time    3.4990
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  684.2937: real time  174.2420


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6681: real time    0.1686
    SETDIJ:  cpu time    1.3246: real time    0.3313
     EDDAV:  cpu time  123.1860: real time   31.1334
       DOS:  cpu time    0.3851: real time    0.0963
    CHARGE:  cpu time    1.8285: real time    0.4572
    MIXING:  cpu time    0.0483: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  127.4434: real time   32.1997

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1213243E+00  (-0.1798604E-01)
 number of electron    3071.9998905 magnetization 
 augmentation part      927.7092018 magnetization 

  free energy =  -0.197105891139E+04  energy without entropy=  -0.197129808523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4127: real time    0.1100
    SETDIJ:  cpu time    0.3298: real time    0.0829
     EDDAV:  cpu time  126.7749: real time   32.0294
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6069: real time    0.4024
    MIXING:  cpu time    0.1499: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  129.2916: real time   32.6662

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1951002E-01  (-0.2026521E-01)
 number of electron    3071.9998905 magnetization 
 augmentation part      927.7029528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4140
  1.4016  1.2265  1.2265  0.8844  0.8844  0.7561  0.5888  0.5888  0.5714  0.4372
  0.4372  0.4968  0.4308  0.1005  0.1172  0.1357  0.2811  0.2811  0.2892  0.1451
  0.1610  0.2563  0.2563  0.2347  0.2347  0.1787  0.1787  0.1806  0.2376  0.2376
  0.1996  0.2182  0.2124  0.2124  0.2094

  free energy =  -0.197107842141E+04  energy without entropy=  -0.197131825523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4098: real time    0.1106
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  126.2758: real time   31.9081
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6303: real time    0.4077
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.7829: real time   32.5434

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3272112E-03  (-0.1090515E-02)
 number of electron    3071.9998905 magnetization 
 augmentation part      927.6968564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4157
  1.4441  1.2156  1.2156  0.8867  0.8867  0.6127  0.6127  0.7116  0.6211  0.6211
  0.4094  0.4094  0.4747  0.3388  0.1009  0.2841  0.2841  0.1170  0.2790  0.1350
  0.1458  0.2398  0.2398  0.1614  0.1779  0.1779  0.1797  0.2447  0.2358  0.2267
  0.2267  0.1996  0.2157  0.2118  0.2118  0.2085

  free energy =  -0.197107809420E+04  energy without entropy=  -0.197131738816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4238: real time    0.1123
    SETDIJ:  cpu time    0.3656: real time    0.0948
     EDDAV:  cpu time  121.1514: real time   30.6169
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6181: real time    0.4046
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  123.7051: real time   31.2652

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3162102E-04  (-0.2205375E-03)
 number of electron    3071.9998905 magnetization 
 augmentation part      927.6964370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4195
  1.5277  1.1908  1.1908  0.8955  0.8955  0.6684  0.6684  0.7188  0.7188  0.6880
  0.4119  0.4119  0.4752  0.0812  0.3383  0.1168  0.2863  0.2863  0.1331  0.2840
  0.1442  0.1623  0.2418  0.2418  0.1796  0.1796  0.1808  0.2408  0.2408  0.2348
  0.2281  0.2203  0.2113  0.2113  0.1996  0.2122  0.2051

  free energy =  -0.197107806258E+04  energy without entropy=  -0.197131776078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4090: real time    0.1075
    SETDIJ:  cpu time    0.3285: real time    0.0825
     EDDAV:  cpu time   91.6835: real time   23.2413
       DOS:  cpu time    0.0189: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   92.4408: real time   23.4365

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.5030143E-04  (-0.4546732E-04)
 number of electron    3071.9998905 magnetization 
 augmentation part      927.6964370 magnetization 

  free energy =  -0.197107801228E+04  energy without entropy=  -0.197131752725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6157: real time    0.4040
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6256: real time    2.1566
    FORCOR:  cpu time    1.0418: real time    0.2619
    FORHAR:  cpu time    0.6135: real time    0.1524
    MIXING:  cpu time    0.1301: real time    0.0325
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.07801228 eV

  energy  without entropy=    -1971.31752725  energy(sigma->0) =    -1971.15785060
 
 d Force =-0.1021294E+00[-0.227E+00, 0.229E-01]  d Energy =-0.1021791E+00 0.497E-04
 d Force =-0.2662461E+01[-0.134E+02, 0.810E+01]  d Ewald  =-0.2663892E+01 0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2439: real time    0.3357


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0206: real time    0.0094

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.078012  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.708812 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.2052: real time   10.8884
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   14.0765: real time    3.5218
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  668.7654: real time  170.2676


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0491: real time    0.2646
    SETDIJ:  cpu time    1.1945: real time    0.2993
     EDDAV:  cpu time  132.0413: real time   33.3523
       DOS:  cpu time    0.6241: real time    0.1589
    CHARGE:  cpu time    1.5796: real time    0.3924
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  136.5392: real time   34.4802

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1268643E+00  (-0.1883167E-01)
 number of electron    3071.9999171 magnetization 
 augmentation part      927.6732223 magnetization 

  free energy =  -0.197095119831E+04  energy without entropy=  -0.197118172937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4141: real time    0.1096
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  126.8975: real time   32.0578
       DOS:  cpu time    0.0183: real time    0.0048
    CHARGE:  cpu time    1.6349: real time    0.4089
    MIXING:  cpu time    0.1387: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  129.4294: real time   32.6973

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1988370E-01  (-0.2060017E-01)
 number of electron    3071.9999171 magnetization 
 augmentation part      927.6746789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4217
  1.5467  1.1937  1.1937  0.9140  0.9140  0.7634  0.7634  0.7359  0.6794  0.6794
  0.4324  0.4324  0.4527  0.3860  0.3860  0.0854  0.1167  0.2860  0.2860  0.1320
  0.2937  0.1409  0.1608  0.2603  0.2381  0.2381  0.1787  0.1787  0.1778  0.2449
  0.2167  0.2167  0.1977  0.2019  0.2373  0.2335  0.2257  0.2119  0.2134

  free energy =  -0.197097108200E+04  energy without entropy=  -0.197120087462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4178: real time    0.1133
    SETDIJ:  cpu time    0.3260: real time    0.0818
     EDDAV:  cpu time  121.4601: real time   30.6948
       DOS:  cpu time    0.0181: real time    0.0047
    CHARGE:  cpu time    1.6254: real time    0.4064
    MIXING:  cpu time    0.1508: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  123.9987: real time   31.3389

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1850148E-03  (-0.8132944E-03)
 number of electron    3071.9999171 magnetization 
 augmentation part      927.6832489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4304
  1.3701  1.3701  1.1089  0.9113  0.8601  0.8601  0.7315  0.7315  0.5776  0.5776
  0.4095  0.4095  0.4486  0.1027  0.3208  0.3074  0.3074  0.1197  0.1307  0.2713
  0.1583  0.2423  0.2423  0.1809  0.1809  0.1835  0.2370  0.2370  0.2222  0.2142
  0.2142  0.2115  0.2115  0.2046  0.1983

  free energy =  -0.197097089699E+04  energy without entropy=  -0.197120127487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4159: real time    0.1100
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  124.6634: real time   31.5025
       DOS:  cpu time    0.0107: real time    0.0051
    CHARGE:  cpu time    1.6444: real time    0.4090
    MIXING:  cpu time    0.1228: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  127.1835: real time   32.1391

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.9197410E-04  (-0.1654193E-03)
 number of electron    3071.9999171 magnetization 
 augmentation part      927.6878129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4262
  1.3947  1.3947  1.0002  1.0002  0.8614  0.8614  0.7412  0.7412  0.5673  0.5673
  0.4005  0.4005  0.4411  0.3704  0.3281  0.0993  0.3030  0.1188  0.1284  0.1473
  0.2703  0.2484  0.2484  0.1792  0.1792  0.1840  0.2401  0.2318  0.2318  0.2147
  0.2147  0.1969  0.2033  0.2094  0.2094  0.2142

  free energy =  -0.197097098896E+04  energy without entropy=  -0.197120076159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4055: real time    0.1081
    SETDIJ:  cpu time    0.3362: real time    0.0851
     EDDAV:  cpu time   95.1020: real time   24.1009
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6204: real time    0.4054
    MIXING:  cpu time    0.1280: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time   97.6109: real time   24.7365

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1148497E-03  (-0.7107769E-04)
 number of electron    3071.9999171 magnetization 
 augmentation part      927.6884863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4317
  1.4460  1.4460  1.0095  0.9531  0.8625  0.8625  0.7831  0.7831  0.6254  0.6254
  0.5158  0.5158  0.3578  0.3578  0.0926  0.3234  0.1163  0.2962  0.1264  0.1420
  0.2542  0.2542  0.2659  0.2425  0.2425  0.1780  0.1780  0.1831  0.2396  0.2310
  0.2247  0.2093  0.2093  0.1953  0.2159  0.2019  0.2077

  free energy =  -0.197097087411E+04  energy without entropy=  -0.197120096985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4125: real time    0.1092
    SETDIJ:  cpu time    0.3275: real time    0.0821
     EDDAV:  cpu time   73.4064: real time   18.6795
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   74.1639: real time   18.8753

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.5842245E-05  (-0.2027290E-04)
 number of electron    3071.9999171 magnetization 
 augmentation part      927.6884863 magnetization 

  free energy =  -0.197097086827E+04  energy without entropy=  -0.197120118797E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6159: real time    0.4040
    FORLOC:  cpu time    0.5498: real time    0.1374
    FORNL :  cpu time    8.6465: real time    2.1619
    FORCOR:  cpu time    1.0461: real time    0.2619
    FORHAR:  cpu time    0.6039: real time    0.1516
    MIXING:  cpu time    0.1279: real time    0.0318
    OFIELD:  cpu time    0.0002: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.97086827 eV

  energy  without entropy=    -1971.20118797  energy(sigma->0) =    -1971.04764150
 
 d Force =-0.1074961E+00[-0.233E+00, 0.180E-01]  d Energy =-0.1071440E+00-0.352E-03
 d Force =-0.2846807E+01[-0.136E+02, 0.795E+01]  d Ewald  =-0.2848263E+01 0.146E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2553: real time    0.3947


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0274: real time    0.0104

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.970868  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.601668 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.5427: real time   10.8919
    FEWALD:  cpu time    0.1516: real time    0.0385
    ORTHCH:  cpu time   14.0143: real time    3.5052
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  756.0350: real time  192.3994


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1446: real time    0.2885
    SETDIJ:  cpu time    1.2795: real time    0.3213
     EDDAV:  cpu time  138.4872: real time   34.9591
       DOS:  cpu time    0.5131: real time    0.1284
    CHARGE:  cpu time    1.5545: real time    0.3904
    MIXING:  cpu time    0.0480: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time  143.0273: real time   36.1010

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1329085E+00  (-0.1933536E-01)
 number of electron    3071.9999720 magnetization 
 augmentation part      927.6894969 magnetization 

  free energy =  -0.197083796562E+04  energy without entropy=  -0.197105822341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4261: real time    0.1116
    SETDIJ:  cpu time    0.3517: real time    0.0902
     EDDAV:  cpu time  127.5268: real time   32.2170
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6361: real time    0.4093
    MIXING:  cpu time    0.1385: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  130.0995: real time   32.8671

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2174237E-01  (-0.2215577E-01)
 number of electron    3071.9999720 magnetization 
 augmentation part      927.6946514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4346
  1.5295  1.5295  1.0103  0.8619  0.8619  0.9308  0.8687  0.8687  0.6835  0.6835
  0.5377  0.5377  0.3817  0.3817  0.0851  0.1154  0.1193  0.3106  0.1396  0.3025
  0.2751  0.2751  0.1553  0.2669  0.2575  0.2575  0.1777  0.1777  0.1845  0.1965
  0.2159  0.2159  0.2050  0.2050  0.2144  0.2270  0.2270  0.2399  0.2371

  free energy =  -0.197085970799E+04  energy without entropy=  -0.197108084901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4425: real time    0.1160
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  124.6532: real time   31.4950
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6134: real time    0.4035
    MIXING:  cpu time    0.1484: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  127.2016: real time   32.1379

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1299059E-03  (-0.7710017E-03)
 number of electron    3071.9999720 magnetization 
 augmentation part      927.6888108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4456
  1.5693  1.5693  1.0884  1.0884  0.8483  0.8483  0.7250  0.7250  0.6435  0.6435
  0.5455  0.3218  0.3218  0.3612  0.1050  0.1221  0.1245  0.2980  0.1515  0.1590
  0.2620  0.2566  0.2566  0.1720  0.2500  0.2223  0.2223  0.2364  0.2321  0.2214
  0.1931  0.1931  0.2091  0.2091  0.2006

  free energy =  -0.197085957808E+04  energy without entropy=  -0.197108027399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4269: real time    0.1129
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  120.8270: real time   30.5375
       DOS:  cpu time    0.0362: real time    0.0103
    CHARGE:  cpu time    1.6255: real time    0.4079
    MIXING:  cpu time    0.1139: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time  123.3650: real time   31.1801

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1042401E-03  (-0.1307637E-03)
 number of electron    3071.9999720 magnetization 
 augmentation part      927.6891671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  1.5613  1.5613  1.0857  1.0857  0.8554  0.8554  0.7367  0.7367  0.6558  0.6558
  0.5407  0.3249  0.3249  0.3613  0.1034  0.1183  0.1258  0.2969  0.1489  0.2416
  0.2416  0.2642  0.2566  0.2566  0.1619  0.1724  0.1807  0.2235  0.2235  0.2364
  0.2328  0.1914  0.2207  0.2078  0.2078  0.2009

  free energy =  -0.197085968232E+04  energy without entropy=  -0.197108049885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4202: real time    0.1103
    SETDIJ:  cpu time    0.3337: real time    0.0823
     EDDAV:  cpu time   88.1676: real time   22.3618
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   88.9300: real time   22.5592

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.9876717E-04  (-0.5155000E-04)
 number of electron    3071.9999720 magnetization 
 augmentation part      927.6891671 magnetization 

  free energy =  -0.197085958356E+04  energy without entropy=  -0.197108030309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6112: real time    0.4028
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6672: real time    2.1677
    FORCOR:  cpu time    1.0469: real time    0.2615
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1251: real time    0.0313
    OFIELD:  cpu time    0.0023: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.85958356 eV

  energy  without entropy=    -1971.08030309  energy(sigma->0) =    -1970.93315673
 
 d Force =-0.1114857E+00[-0.236E+00, 0.127E-01]  d Energy =-0.1112847E+00-0.201E-03
 d Force =-0.3122762E+01[-0.140E+02, 0.771E+01]  d Ewald  =-0.3124289E+01 0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2609: real time    0.3798


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0261: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.859584  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.490383 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2194: real time   10.9488
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.1316: real time    3.5337
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  679.6590: real time  173.0903


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0603: real time    0.2675
    SETDIJ:  cpu time    1.4809: real time    0.3712
     EDDAV:  cpu time  139.0675: real time   35.1482
       DOS:  cpu time    0.5378: real time   40.8801
    CHARGE:  cpu time    1.5644: real time    0.3937
    MIXING:  cpu time    0.0353: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  143.7588: real time   77.0738

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.1341177E+00  (-0.1807933E-01)
 number of electron    3072.0000482 magnetization 
 augmentation part      927.6983026 magnetization 

  free energy =  -0.197072556465E+04  energy without entropy=  -0.197093743041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8629: real time   11.3729
    SETDIJ:  cpu time    0.3312: real time    0.0833
     EDDAV:  cpu time  126.9550: real time   32.0737
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6278: real time    0.4070
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  129.9168: real time   43.9741

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1944720E-01  (-0.1978180E-01)
 number of electron    3072.0000482 magnetization 
 augmentation part      927.6868582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4387
  1.5672  1.5672  1.1183  1.1183  0.8897  0.8897  0.7295  0.7295  0.6930  0.6930
  0.4613  0.4391  0.4391  0.3045  0.3045  0.1047  0.1047  0.1249  0.3063  0.1431
  0.1500  0.2733  0.2733  0.2705  0.1665  0.1730  0.2463  0.2463  0.1939  0.1939
  0.2224  0.2224  0.2095  0.2095  0.2130  0.2130  0.2323  0.2323

  free energy =  -0.197074501186E+04  energy without entropy=  -0.197095633939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3973: real time    0.1059
    SETDIJ:  cpu time    0.3320: real time    0.0837
     EDDAV:  cpu time  124.4135: real time   31.4413
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6342: real time    0.4086
    MIXING:  cpu time    0.1365: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  126.9315: real time   32.0783

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.9801472E-05  (-0.5499683E-03)
 number of electron    3072.0000482 magnetization 
 augmentation part      927.6878468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4448
  1.5742  1.5742  1.1028  1.1028  0.9277  0.9277  0.8153  0.8153  0.6447  0.6447
  0.6267  0.6267  0.4094  0.3019  0.3019  0.1050  0.1050  0.1219  0.3038  0.1442
  0.1502  0.2615  0.2615  0.2685  0.2604  0.2604  0.1670  0.1719  0.1924  0.1924
  0.2246  0.2246  0.2094  0.2094  0.2115  0.2141  0.2283  0.2324  0.2324

  free energy =  -0.197074500205E+04  energy without entropy=  -0.197095666235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1050
    SETDIJ:  cpu time    0.3283: real time    0.0824
     EDDAV:  cpu time  111.3977: real time   28.1809
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  112.1450: real time   28.3726

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.7849652E-05  (-0.7459366E-04)
 number of electron    3072.0000482 magnetization 
 augmentation part      927.6878468 magnetization 

  free energy =  -0.197074500990E+04  energy without entropy=  -0.197095660480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6036: real time    0.4009
    FORLOC:  cpu time    0.5515: real time    0.1380
    FORNL :  cpu time    8.6349: real time    2.1595
    FORCOR:  cpu time    1.0501: real time    0.2622
    FORHAR:  cpu time    0.6064: real time    0.1517
    MIXING:  cpu time    0.1466: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.74500990 eV

  energy  without entropy=    -1970.95660480  energy(sigma->0) =    -1970.81554154
 
 d Force =-0.1146322E+00[-0.240E+00, 0.105E-01]  d Energy =-0.1145737E+00-0.586E-04
 d Force =-0.3466508E+01[-0.143E+02, 0.738E+01]  d Ewald  =-0.3468105E+01 0.160E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0673: real time    0.2758


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0271: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.745010  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.375810 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2526: real time   10.9157
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   14.1834: real time    3.5487
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  579.9020: real time  199.6665


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8702: real time    0.2199
    SETDIJ:  cpu time    1.2930: real time    0.3235
     EDDAV:  cpu time  138.1902: real time   34.9134
       DOS:  cpu time    0.5146: real time    0.1288
    CHARGE:  cpu time    1.5895: real time    0.3975
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  142.5058: real time   35.9952

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1353863E+00  (-0.1797774E-01)
 number of electron    3072.0000958 magnetization 
 augmentation part      927.6882624 magnetization 

  free energy =  -0.197060961578E+04  energy without entropy=  -0.197081281969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4112: real time    0.1092
    SETDIJ:  cpu time    0.3298: real time    0.0827
     EDDAV:  cpu time  127.4225: real time   32.1956
       DOS:  cpu time    0.0183: real time    0.0047
    CHARGE:  cpu time    1.6153: real time    0.4040
    MIXING:  cpu time    0.1338: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  129.9302: real time   32.8302

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1884278E-01  (-0.1886883E-01)
 number of electron    3072.0000958 magnetization 
 augmentation part      927.6897132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4235
  1.5353  1.3326  1.0191  1.0191  0.9756  0.9756  0.7789  0.7789  0.5454  0.4775
  0.4173  0.2957  0.2957  0.3187  0.3187  0.1030  0.1132  0.2945  0.1890  0.1890
  0.2751  0.1479  0.1479  0.1613  0.1613  0.2520  0.1925  0.1925  0.1954  0.2331
  0.2293  0.2180  0.2180  0.2226  0.2113  0.2157

  free energy =  -0.197062845857E+04  energy without entropy=  -0.197083146044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4090: real time    0.1092
    SETDIJ:  cpu time    0.3303: real time    0.0829
     EDDAV:  cpu time  123.4644: real time   31.1980
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6384: real time    0.4097
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  125.9874: real time   31.8362

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4373795E-03  (-0.8340261E-03)
 number of electron    3072.0000958 magnetization 
 augmentation part      927.6890094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4288
  1.5692  1.3075  1.0338  1.0338  1.0358  1.0358  0.7928  0.7928  0.5815  0.5068
  0.5068  0.3709  0.0971  0.1126  0.3178  0.3178  0.1888  0.1888  0.2961  0.2759
  0.2759  0.1429  0.1429  0.1573  0.1618  0.2568  0.2481  0.1850  0.2268  0.2268
  0.2308  0.1915  0.2046  0.2046  0.2112  0.2203  0.2174

  free energy =  -0.197062802119E+04  energy without entropy=  -0.197083117624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4134: real time    0.1084
    SETDIJ:  cpu time    0.3317: real time    0.0835
     EDDAV:  cpu time  121.8051: real time   30.7873
       DOS:  cpu time    0.0195: real time    0.0051
    CHARGE:  cpu time    1.6281: real time    0.4089
    MIXING:  cpu time    0.1314: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  124.3303: real time   31.4263

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3808818E-05  (-0.1249542E-03)
 number of electron    3072.0000958 magnetization 
 augmentation part      927.6870551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4294
  1.5677  1.2071  1.2071  1.0639  1.0639  0.9784  0.8067  0.8067  0.5553  0.5553
  0.5671  0.3510  0.3510  0.3359  0.0974  0.1124  0.2953  0.2953  0.1904  0.1904
  0.1392  0.1392  0.2739  0.2382  0.2382  0.1618  0.1618  0.2520  0.1908  0.1966
  0.1966  0.2255  0.2255  0.2277  0.2197  0.2106  0.2106  0.2110

  free energy =  -0.197062802500E+04  energy without entropy=  -0.197083126281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4347: real time    0.1155
    SETDIJ:  cpu time    0.3284: real time    0.0824
     EDDAV:  cpu time   83.1684: real time   21.1162
       DOS:  cpu time    0.0196: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   83.9516: real time   21.3194

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3261684E-04  (-0.2887229E-04)
 number of electron    3072.0000958 magnetization 
 augmentation part      927.6870551 magnetization 

  free energy =  -0.197062799238E+04  energy without entropy=  -0.197083100184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6218: real time    0.4055
    FORLOC:  cpu time    0.5494: real time    0.1373
    FORNL :  cpu time    8.6411: real time    2.1611
    FORCOR:  cpu time    1.0392: real time    0.2628
    FORHAR:  cpu time    0.6176: real time    0.1517
    MIXING:  cpu time    0.1351: real time    0.0338
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.62799238 eV

  energy  without entropy=    -1970.83100184  energy(sigma->0) =    -1970.69566220
 
 d Force =-0.1174279E+00[-0.242E+00, 0.717E-02]  d Energy =-0.1170175E+00-0.410E-03
 d Force =-0.3832073E+01[-0.147E+02, 0.703E+01]  d Ewald  =-0.3833794E+01 0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1788: real time    0.3135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0200: real time    0.0091

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.627992  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.258792 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.6462: real time   10.9980
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.0979: real time    3.5231
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  674.2245: real time  171.6584


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4428: real time    0.1187
    SETDIJ:  cpu time    1.4191: real time    0.3582
     EDDAV:  cpu time  135.3243: real time   34.1906
       DOS:  cpu time    0.7426: real time    0.2088
    CHARGE:  cpu time    1.5525: real time    0.3904
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  139.5331: real time   35.2799

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1384285E+00  (-0.2017880E-01)
 number of electron    3072.0000844 magnetization 
 augmentation part      927.6859103 magnetization 

  free energy =  -0.197048959646E+04  energy without entropy=  -0.197068414724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3992: real time    0.1076
    SETDIJ:  cpu time    0.3287: real time    0.0824
     EDDAV:  cpu time  125.5624: real time   31.7316
       DOS:  cpu time    0.0159: real time    0.0043
    CHARGE:  cpu time    1.6513: real time    0.4101
    MIXING:  cpu time    0.1519: real time    0.0380
    --------------------------------------------
      LOOP:  cpu time  128.1088: real time   32.3738

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2156340E-01  (-0.2161695E-01)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.6796363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4287
  1.3111  1.1404  1.1404  1.0627  1.0627  0.8488  0.7844  0.7844  0.6861  0.5178
  0.4312  0.1026  0.3380  0.1547  0.1547  0.2848  0.2848  0.3047  0.1420  0.1420
  0.2756  0.2756  0.1608  0.2573  0.1852  0.2367  0.2200  0.2200  0.2014  0.2014
  0.2266  0.2135  0.2135  0.2193  0.2193

  free energy =  -0.197051115986E+04  energy without entropy=  -0.197070584373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4130: real time    0.1099
    SETDIJ:  cpu time    0.3275: real time    0.0821
     EDDAV:  cpu time  124.6323: real time   31.4960
       DOS:  cpu time    0.0192: real time    0.0049
    CHARGE:  cpu time    1.6208: real time    0.4053
    MIXING:  cpu time    0.1241: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  127.1362: real time   32.1290

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2828640E-03  (-0.8380277E-03)
 number of electron    3072.0000844 magnetization 
 augmentation part      927.6808344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4307
  1.3035  1.1744  1.1744  1.0676  1.0676  0.8370  0.8242  0.8242  0.5871  0.5871
  0.4668  0.4668  0.3608  0.1002  0.1544  0.1544  0.1410  0.1410  0.1505  0.2912
  0.2814  0.2814  0.2318  0.2318  0.2587  0.1773  0.2378  0.2010  0.2010  0.2267
  0.2267  0.2184  0.2184  0.2111  0.2111  0.2171

  free energy =  -0.197051087699E+04  energy without entropy=  -0.197070553473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4033: real time    0.1056
    SETDIJ:  cpu time    0.3368: real time    0.0853
     EDDAV:  cpu time  121.7351: real time   30.7669
       DOS:  cpu time    0.0184: real time    0.0048
    CHARGE:  cpu time    1.6286: real time    0.4073
    MIXING:  cpu time    0.1310: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  124.2542: real time   31.4032

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1890498E-04  (-0.1105106E-03)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.6811626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  1.3008  1.1904  1.1904  1.0645  1.0645  0.8458  0.8273  0.8273  0.6356  0.6356
  0.4928  0.4221  0.3646  0.1006  0.2492  0.2492  0.2950  0.2950  0.1529  0.1529
  0.1286  0.1414  0.2779  0.1633  0.2581  0.1774  0.2432  0.2360  0.1927  0.2204
  0.2204  0.2160  0.2160  0.2008  0.2044  0.2159  0.2159

  free energy =  -0.197051089590E+04  energy without entropy=  -0.197070556496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4063: real time    0.1095
    SETDIJ:  cpu time    0.3344: real time    0.0844
     EDDAV:  cpu time   77.7837: real time   19.7663
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   78.5407: real time   19.9643

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.1960568E-04  (-0.1747231E-04)
 number of electron    3072.0000845 magnetization 
 augmentation part      927.6811626 magnetization 

  free energy =  -0.197051087629E+04  energy without entropy=  -0.197070558446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6080: real time    0.4020
    FORLOC:  cpu time    0.5499: real time    0.1377
    FORNL :  cpu time    8.6293: real time    2.1581
    FORCOR:  cpu time    1.0482: real time    0.2619
    FORHAR:  cpu time    0.6076: real time    0.1520
    MIXING:  cpu time    0.1300: real time    0.0325
    OFIELD:  cpu time    0.0021: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.51087629 eV

  energy  without entropy=    -1970.70558446  energy(sigma->0) =    -1970.57577902
 
 d Force =-0.1177828E+00[-0.241E+00, 0.585E-02]  d Energy =-0.1171161E+00-0.667E-03
 d Force =-0.4166460E+01[-0.150E+02, 0.670E+01]  d Ewald  =-0.4168262E+01 0.180E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2580: real time    0.3578


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0240: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.510876  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.141676 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4116: real time   11.1407
    FEWALD:  cpu time    0.1482: real time    0.0375
    ORTHCH:  cpu time   14.1279: real time    3.5332
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  664.6320: real time  169.5146


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5619: real time    0.3925
    SETDIJ:  cpu time    0.8213: real time    0.2058
     EDDAV:  cpu time  121.0230: real time   30.5991
       DOS:  cpu time    0.4152: real time    0.1342
    CHARGE:  cpu time    1.5629: real time    0.3929
    MIXING:  cpu time    0.0501: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time  125.4363: real time   31.7379

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1333327E+00  (-0.1678881E-01)
 number of electron    3072.0000366 magnetization 
 augmentation part      927.6738799 magnetization 

  free energy =  -0.197037756321E+04  energy without entropy=  -0.197056355775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4129: real time    0.1089
    SETDIJ:  cpu time    0.3340: real time    0.0841
     EDDAV:  cpu time  124.3896: real time   31.4328
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6239: real time    0.4060
    MIXING:  cpu time    0.1380: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  126.9152: real time   32.0706

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1852909E-01  (-0.1868268E-01)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.6792336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4350
  1.2922  1.2012  1.2012  1.1075  0.9293  0.9293  0.8417  0.8417  0.7910  0.7910
  0.4837  0.4622  0.4622  0.0979  0.3074  0.3074  0.1202  0.1343  0.1535  0.1535
  0.3053  0.2933  0.2933  0.2633  0.2633  0.1648  0.1744  0.2392  0.2228  0.2228
  0.2294  0.2294  0.1960  0.1960  0.2006  0.2142  0.2142  0.2176  0.2176

  free energy =  -0.197039609231E+04  energy without entropy=  -0.197058243030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3825: real time    0.0979
    SETDIJ:  cpu time    0.3349: real time    0.0845
     EDDAV:  cpu time  123.9575: real time   31.3220
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6457: real time    0.4115
    MIXING:  cpu time    0.1486: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  126.4855: real time   31.9573

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3437299E-03  (-0.7678172E-03)
 number of electron    3072.0000366 magnetization 
 augmentation part      927.6770224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4190
  1.3316  1.1475  1.1475  0.7912  0.7912  0.8420  0.8420  0.6995  0.6995  0.6018
  0.4361  0.4361  0.3041  0.3041  0.1047  0.3024  0.1178  0.2882  0.1587  0.1587
  0.1486  0.1613  0.1613  0.2648  0.2470  0.2470  0.2418  0.2244  0.2244  0.1946
  0.1946  0.2041  0.2141  0.2141  0.2165

  free energy =  -0.197039574858E+04  energy without entropy=  -0.197058198772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4280: real time    0.1111
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  122.0273: real time   30.8381
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6194: real time    0.4049
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  124.5430: real time   31.4715

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2888264E-04  (-0.1260347E-03)
 number of electron    3072.0000366 magnetization 
 augmentation part      927.6776020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4180
  1.3319  1.1540  1.1540  0.8303  0.8303  0.8605  0.8605  0.7150  0.7150  0.6305
  0.4579  0.4186  0.3150  0.3150  0.0950  0.1045  0.3007  0.2860  0.1499  0.1499
  0.1629  0.1629  0.1669  0.2630  0.2460  0.2262  0.2262  0.2351  0.2351  0.1950
  0.1950  0.1974  0.2124  0.2124  0.2226  0.2129

  free energy =  -0.197039577746E+04  energy without entropy=  -0.197058184843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4268: real time    0.1124
    SETDIJ:  cpu time    0.3361: real time    0.0851
     EDDAV:  cpu time   77.9662: real time   19.8164
       DOS:  cpu time    0.0160: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   78.7436: real time   20.0181

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4244578E-04  (-0.2855917E-04)
 number of electron    3072.0000366 magnetization 
 augmentation part      927.6776020 magnetization 

  free energy =  -0.197039573501E+04  energy without entropy=  -0.197058188795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6314: real time    0.4062
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6545: real time    2.1646
    FORCOR:  cpu time    1.0489: real time    0.2619
    FORHAR:  cpu time    0.6079: real time    0.1521
    MIXING:  cpu time    0.1255: real time    0.0314
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.39573501 eV

  energy  without entropy=    -1970.58188795  energy(sigma->0) =    -1970.45778599
 
 d Force =-0.1147560E+00[-0.237E+00, 0.767E-02]  d Energy =-0.1151413E+00 0.385E-03
 d Force =-0.4438597E+01[-0.153E+02, 0.642E+01]  d Ewald  =-0.4440535E+01 0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1016: real time    0.2874


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0156: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.395735  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.026535 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2430: real time   11.2630
    FEWALD:  cpu time    0.1491: real time    0.0378
    ORTHCH:  cpu time   14.5983: real time    3.6514
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  649.6666: real time  165.8667


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0943: real time    0.2769
    SETDIJ:  cpu time    0.8530: real time    0.2134
     EDDAV:  cpu time  122.4378: real time   30.9877
       DOS:  cpu time    0.3634: real time    0.1056
    CHARGE:  cpu time    1.5636: real time    0.3936
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  126.3607: real time   31.9893

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1266249E+00  (-0.1661833E-01)
 number of electron    3071.9999826 magnetization 
 augmentation part      927.6811560 magnetization 

  free energy =  -0.197026915253E+04  energy without entropy=  -0.197044654011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4695: real time    0.1272
    SETDIJ:  cpu time    0.3319: real time    0.0836
     EDDAV:  cpu time  124.1136: real time   31.3610
       DOS:  cpu time    0.0189: real time    0.0049
    CHARGE:  cpu time    1.6299: real time    0.4078
    MIXING:  cpu time    0.1344: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  126.7059: real time   32.0208

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1789262E-01  (-0.1823963E-01)
 number of electron    3071.9999825 magnetization 
 augmentation part      927.6785678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4174
  1.3495  1.1586  1.1586  0.9002  0.9002  0.8632  0.8632  0.7041  0.7041  0.6239
  0.4513  0.4513  0.3708  0.3708  0.0906  0.1062  0.3011  0.2811  0.2811  0.2505
  0.2505  0.1634  0.1634  0.1500  0.1640  0.1640  0.2650  0.2500  0.1864  0.1864
  0.2332  0.2227  0.2227  0.2160  0.2160  0.2053  0.2076  0.2132

  free energy =  -0.197028704515E+04  energy without entropy=  -0.197046437231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5119: real time    0.1378
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  125.1317: real time   31.6189
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6235: real time    0.4059
    MIXING:  cpu time    0.1372: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  127.8619: real time   32.3212

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2713857E-04  (-0.5518661E-03)
 number of electron    3071.9999826 magnetization 
 augmentation part      927.6791669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4203
  1.3466  1.1614  1.1614  0.9155  0.9155  0.8561  0.8561  0.6971  0.6971  0.5821
  0.5821  0.5263  0.4211  0.4211  0.0899  0.3264  0.1058  0.2806  0.2792  0.2792
  0.2526  0.2526  0.1735  0.1735  0.1581  0.1581  0.1496  0.2614  0.1753  0.1753
  0.2289  0.2289  0.2243  0.2243  0.2152  0.2152  0.2046  0.2073  0.2131

  free energy =  -0.197028701801E+04  energy without entropy=  -0.197046427831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time    0.6024: real time    0.1712
    SETDIJ:  cpu time    0.3277: real time    0.0822
     EDDAV:  cpu time  114.8585: real time   29.0612
       DOS:  cpu time    0.0175: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  115.6845: real time   29.2786

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1951365E-04  (-0.7890280E-04)
 number of electron    3071.9999826 magnetization 
 augmentation part      927.6791669 magnetization 

  free energy =  -0.197028703752E+04  energy without entropy=  -0.197046443757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6225: real time    0.4057
    FORLOC:  cpu time    0.5499: real time    0.1376
    FORNL :  cpu time    8.6531: real time    2.1641
    FORCOR:  cpu time    1.0358: real time    0.2610
    FORHAR:  cpu time    0.6160: real time    0.1517
    MIXING:  cpu time    0.1460: real time    0.0365
    OFIELD:  cpu time    0.0022: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.28703752 eV

  energy  without entropy=    -1970.46443757  energy(sigma->0) =    -1970.34617087
 
 d Force =-0.1084823E+00[-0.230E+00, 0.130E-01]  d Energy =-0.1086975E+00 0.215E-03
 d Force =-0.4615963E+01[-0.155E+02, 0.623E+01]  d Ewald  =-0.4617877E+01 0.191E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0499: real time    0.2701


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.287038  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.917837 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4807: real time   11.2346
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0165: real time    3.5063
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  563.4616: real time  143.9598


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0353: real time    0.2610
    SETDIJ:  cpu time    0.6959: real time    0.1750
     EDDAV:  cpu time  121.0579: real time   30.6150
       DOS:  cpu time    0.7450: real time    0.2103
    CHARGE:  cpu time    1.5554: real time    0.3915
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  125.1377: real time   31.6649

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1169730E+00  (-0.1638619E-01)
 number of electron    3071.9999410 magnetization 
 augmentation part      927.6828631 magnetization 

  free energy =  -0.197017004502E+04  energy without entropy=  -0.197033761887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4000: real time    0.1079
    SETDIJ:  cpu time    0.3329: real time    0.0839
     EDDAV:  cpu time  127.1867: real time   32.1321
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.6961: real time   32.7681

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1876279E-01  (-0.1809034E-01)
 number of electron    3071.9999409 magnetization 
 augmentation part      927.6808333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4145
  1.2221  1.1473  1.1473  0.9163  0.9163  0.8064  0.8064  0.7055  0.7055  0.5817
  0.4893  0.0917  0.3456  0.3358  0.3358  0.1300  0.1321  0.2000  0.2000  0.1497
  0.2451  0.2451  0.1675  0.1675  0.2573  0.2573  0.2649  0.2402  0.2402  0.1927
  0.2216  0.2216  0.2172  0.2018  0.2091  0.2091

  free energy =  -0.197018880781E+04  energy without entropy=  -0.197035799805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4148: real time    0.1088
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time  121.7389: real time   30.7736
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6196: real time    0.4050
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  124.2432: real time   31.4051

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1610731E-02  (-0.1473702E-02)
 number of electron    3071.9999410 magnetization 
 augmentation part      927.6828306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4168
  1.2204  1.1451  1.1451  0.9208  0.9208  0.8105  0.8105  0.7084  0.7084  0.5927
  0.4891  0.4301  0.4301  0.3305  0.0920  0.2975  0.2975  0.1220  0.1220  0.2979
  0.1456  0.2313  0.2313  0.1687  0.1687  0.1940  0.1940  0.1782  0.2433  0.2433
  0.2414  0.2226  0.2226  0.2176  0.2132  0.2066  0.2066

  free energy =  -0.197018719708E+04  energy without entropy=  -0.197035480644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4566: real time    0.1250
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  131.5937: real time   33.2359
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6322: real time    0.4082
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  134.1580: real time   33.8882

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.9455503E-04  (-0.2105324E-03)
 number of electron    3071.9999410 magnetization 
 augmentation part      927.6832592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4187
  1.2450  1.1558  1.1558  0.9442  0.9442  0.7830  0.7830  0.6949  0.6949  0.6796
  0.6796  0.4588  0.4124  0.0917  0.3079  0.3079  0.3073  0.3073  0.1220  0.1220
  0.2358  0.2358  0.1463  0.1914  0.1914  0.1626  0.1626  0.1773  0.2459  0.2406
  0.2406  0.1884  0.2225  0.2225  0.2068  0.2068  0.2177  0.2177

  free energy =  -0.197018729163E+04  energy without entropy=  -0.197035564258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4229: real time    0.1109
    SETDIJ:  cpu time    0.3424: real time    0.0874
     EDDAV:  cpu time   87.9206: real time   22.3010
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   88.7031: real time   22.5037

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.4344730E-04  (-0.4121024E-04)
 number of electron    3071.9999410 magnetization 
 augmentation part      927.6832592 magnetization 

  free energy =  -0.197018724819E+04  energy without entropy=  -0.197035520965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5986: real time    0.3996
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6498: real time    2.1632
    FORCOR:  cpu time    1.0455: real time    0.2614
    FORHAR:  cpu time    0.6075: real time    0.1519
    MIXING:  cpu time    0.1335: real time    0.0334
    OFIELD:  cpu time    0.0594: real time    0.0197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.18724819 eV

  energy  without entropy=    -1970.35520965  energy(sigma->0) =    -1970.24323534
 
 d Force =-0.9956335E-01[-0.220E+00, 0.212E-01]  d Energy =-0.9978934E-01 0.226E-03
 d Force =-0.4679477E+01[-0.155E+02, 0.615E+01]  d Ewald  =-0.4681448E+01 0.197E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1958: real time    0.3386


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.1606: real time    0.0722

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.187248  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.818048 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.0507: real time   10.9375
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.8821: real time    3.4714
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  668.7948: real time  170.4615


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1565: real time    0.2911
    SETDIJ:  cpu time    1.2337: real time    0.3085
     EDDAV:  cpu time  123.0193: real time   31.1204
       DOS:  cpu time    0.6211: real time    0.1555
    CHARGE:  cpu time    1.5731: real time    0.3948
    MIXING:  cpu time    0.0539: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  127.6600: real time   32.2829

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1077011E+00  (-0.1715766E-01)
 number of electron    3071.9999063 magnetization 
 augmentation part      927.6945910 magnetization 

  free energy =  -0.197007959057E+04  energy without entropy=  -0.197023906882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4035: real time    0.1055
    SETDIJ:  cpu time    0.3720: real time    0.0968
     EDDAV:  cpu time  125.7648: real time   31.7799
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6273: real time    0.4068
    MIXING:  cpu time    0.1503: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  128.3347: real time   32.4309

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1927065E-01  (-0.1955182E-01)
 number of electron    3071.9999065 magnetization 
 augmentation part      927.6890599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3985
  1.1387  0.9775  0.9775  0.9804  0.9804  0.7390  0.7390  0.7026  0.5670  0.5274
  0.3714  0.3714  0.3464  0.0982  0.1081  0.1275  0.2875  0.2875  0.1493  0.2154
  0.2154  0.2558  0.2558  0.2570  0.1702  0.1811  0.1811  0.2418  0.2020  0.2020
  0.2105  0.2105  0.2214  0.2214  0.2304

  free energy =  -0.197009886122E+04  energy without entropy=  -0.197025738910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3982: real time    0.1068
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  123.8244: real time   31.2888
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.1232: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  126.3220: real time   31.9207

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2922636E-03  (-0.7975583E-03)
 number of electron    3071.9999064 magnetization 
 augmentation part      927.6874053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4016
  1.1399  0.9694  0.9694  0.9788  0.9788  0.8196  0.8196  0.7017  0.6274  0.4505
  0.4505  0.3421  0.3421  0.3568  0.3270  0.0956  0.1105  0.1278  0.2235  0.2235
  0.2593  0.2593  0.2709  0.1482  0.1719  0.1746  0.1746  0.2423  0.1969  0.1969
  0.2321  0.2039  0.2249  0.2172  0.2172  0.2120

  free energy =  -0.197009856895E+04  energy without entropy=  -0.197025758123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3957: real time    0.1057
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  121.7387: real time   30.7673
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6256: real time    0.4065
    MIXING:  cpu time    0.1280: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  124.2310: real time   31.3974

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.9973883E-05  (-0.1331917E-03)
 number of electron    3071.9999064 magnetization 
 augmentation part      927.6864325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4061
  1.1440  0.9972  0.9972  0.9689  0.9689  0.8986  0.8986  0.7116  0.7116  0.4814
  0.4814  0.3434  0.3434  0.3485  0.0938  0.3242  0.1120  0.1271  0.2780  0.2595
  0.2595  0.2206  0.2206  0.1507  0.1679  0.1717  0.1717  0.2451  0.2064  0.2064
  0.1991  0.2028  0.2293  0.2293  0.2212  0.2212  0.2121

  free energy =  -0.197009857893E+04  energy without entropy=  -0.197025744939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4024: real time    0.1053
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time   81.6415: real time   20.7340
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   82.3856: real time   20.9249

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.3847835E-04  (-0.2938354E-04)
 number of electron    3071.9999064 magnetization 
 augmentation part      927.6864325 magnetization 

  free energy =  -0.197009854045E+04  energy without entropy=  -0.197025744783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6213: real time    0.4054
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6710: real time    2.1688
    FORCOR:  cpu time    1.0374: real time    0.2621
    FORHAR:  cpu time    0.6183: real time    0.1518
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.09854045 eV

  energy  without entropy=    -1970.25744783  energy(sigma->0) =    -1970.15150958
 
 d Force =-0.8857840E-01[-0.209E+00, 0.316E-01]  d Energy =-0.8870774E-01 0.129E-03
 d Force =-0.4612453E+01[-0.154E+02, 0.619E+01]  d Ewald  =-0.4614302E+01 0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0790: real time    0.2795


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0213: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.098540  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.729340 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3898: real time   10.9212
    FEWALD:  cpu time    0.1500: real time    0.0380
    ORTHCH:  cpu time   14.0164: real time    3.5047
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  656.4385: real time  167.1803


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3638: real time    0.3430
    SETDIJ:  cpu time    1.2991: real time    0.3283
     EDDAV:  cpu time  126.2422: real time   31.9132
       DOS:  cpu time    0.5094: real time    0.1274
    CHARGE:  cpu time    1.5817: real time    0.3955
    MIXING:  cpu time    0.0466: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  131.0453: real time   33.1198

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.9551461E-01  (-0.1829514E-01)
 number of electron    3071.9998991 magnetization 
 augmentation part      927.6914043 magnetization 

  free energy =  -0.197000306432E+04  energy without entropy=  -0.197015253452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1068
    SETDIJ:  cpu time    0.3373: real time    0.0854
     EDDAV:  cpu time  127.4519: real time   32.1943
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6441: real time    0.4090
    MIXING:  cpu time    0.1397: real time    0.0350
    --------------------------------------------
      LOOP:  cpu time  129.9939: real time   32.8348

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2000784E-01  (-0.2028755E-01)
 number of electron    3071.9998991 magnetization 
 augmentation part      927.6822916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4138
  1.2189  1.0564  1.0564  0.9960  0.9960  0.9449  0.9449  0.7195  0.5880  0.5880
  0.6206  0.4536  0.3505  0.3505  0.3436  0.0935  0.1120  0.1282  0.2916  0.2175
  0.2175  0.2607  0.2607  0.1520  0.1610  0.1741  0.1741  0.2587  0.2587  0.1820
  0.2370  0.2370  0.1916  0.2023  0.2147  0.2147  0.2229  0.2186  0.2306

  free energy =  -0.197002307216E+04  energy without entropy=  -0.197017292037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4145: real time    0.1085
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  123.6353: real time   31.2409
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6176: real time    0.4045
    MIXING:  cpu time    0.1494: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  126.1602: real time   31.8772

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2676318E-03  (-0.7685937E-03)
 number of electron    3071.9998991 magnetization 
 augmentation part      927.6822941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4047
  1.0649  1.0649  1.0608  0.8379  0.8379  0.8652  0.8652  0.6361  0.5548  0.5548
  0.3965  0.3965  0.4097  0.3840  0.0994  0.1255  0.1255  0.2707  0.2707  0.2718
  0.2718  0.1556  0.1775  0.1775  0.1663  0.1739  0.2111  0.2111  0.1961  0.2378
  0.2313  0.2073  0.2175  0.2175  0.2207

  free energy =  -0.197002280453E+04  energy without entropy=  -0.197017281409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4218: real time    0.1110
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time  121.8056: real time   30.7846
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6309: real time    0.4078
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  124.3265: real time   31.4206

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5046831E-04  (-0.1228771E-03)
 number of electron    3071.9998991 magnetization 
 augmentation part      927.6838734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4023
  1.0701  1.0701  1.0570  0.8469  0.8469  0.8608  0.8608  0.6294  0.5908  0.5908
  0.4139  0.4139  0.4084  0.3377  0.0989  0.1165  0.1283  0.2809  0.2809  0.2733
  0.2733  0.1554  0.1605  0.1769  0.1769  0.1720  0.2118  0.2118  0.2437  0.2437
  0.1929  0.2030  0.2193  0.2193  0.2254  0.2202

  free energy =  -0.197002285499E+04  energy without entropy=  -0.197017276913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4241: real time    0.1118
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time   80.4910: real time   20.4491
       DOS:  cpu time    0.0159: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   81.2687: real time   20.6473

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5394418E-04  (-0.3155924E-04)
 number of electron    3071.9998991 magnetization 
 augmentation part      927.6838734 magnetization 

  free energy =  -0.197002280105E+04  energy without entropy=  -0.197017265784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6079: real time    0.4016
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6475: real time    2.1627
    FORCOR:  cpu time    1.0464: real time    0.2613
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1257: real time    0.0314
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.02280105 eV

  energy  without entropy=    -1970.17265784  energy(sigma->0) =    -1970.07275331
 
 d Force =-0.7564070E-01[-0.195E+00, 0.438E-01]  d Energy =-0.7573940E-01 0.987E-04
 d Force =-0.4411684E+01[-0.152E+02, 0.636E+01]  d Ewald  =-0.4413379E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0726: real time    0.2779


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0258: real time    0.0088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.022801  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.653601 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3741: real time   10.9216
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.7105: real time    3.4293
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  659.5530: real time  167.9379


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1658: real time    0.2933
    SETDIJ:  cpu time    1.6197: real time    0.4107
     EDDAV:  cpu time  124.0766: real time   31.3722
       DOS:  cpu time    0.3958: real time    0.1131
    CHARGE:  cpu time    1.6247: real time    0.4085
    MIXING:  cpu time    0.0466: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  128.9315: real time   32.6101

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.8205762E-01  (-0.1926324E-01)
 number of electron    3071.9999390 magnetization 
 augmentation part      927.6757537 magnetization 

  free energy =  -0.196994079737E+04  energy without entropy=  -0.197008264913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4040: real time    0.1056
    SETDIJ:  cpu time    0.3280: real time    0.0821
     EDDAV:  cpu time  127.2808: real time   32.1563
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6217: real time    0.4056
    MIXING:  cpu time    0.1343: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.7860: real time   32.7876

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2026250E-01  (-0.2068808E-01)
 number of electron    3071.9999391 magnetization 
 augmentation part      927.6806990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4044
  1.0729  1.0729  1.0611  0.8598  0.8598  0.8678  0.8678  0.6145  0.6145  0.6590
  0.5291  0.5291  0.4106  0.3349  0.3349  0.0984  0.1158  0.1276  0.2764  0.2764
  0.2559  0.2559  0.2580  0.2580  0.1579  0.1605  0.1605  0.2111  0.2111  0.1813
  0.1813  0.1867  0.1918  0.2397  0.2114  0.2114  0.2276  0.2224

  free energy =  -0.196996105987E+04  energy without entropy=  -0.197010314833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4017: real time    0.1048
    SETDIJ:  cpu time    0.3638: real time    0.0941
     EDDAV:  cpu time  124.3597: real time   31.4228
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6346: real time    0.4088
    MIXING:  cpu time    0.1377: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  126.9153: real time   32.0694

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.7116480E-04  (-0.5157599E-03)
 number of electron    3071.9999390 magnetization 
 augmentation part      927.6838827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4107
  1.0746  1.0746  1.1018  0.9307  0.9307  0.8957  0.8957  0.6504  0.6504  0.7178
  0.4955  0.4955  0.4137  0.3550  0.3550  0.0974  0.2996  0.2996  0.1153  0.1259
  0.2599  0.2599  0.2719  0.1578  0.1609  0.1609  0.2599  0.1794  0.1794  0.2136
  0.2136  0.1897  0.2236  0.2236  0.2296  0.2296  0.2016  0.2174  0.2113

  free energy =  -0.196996113104E+04  energy without entropy=  -0.197010281257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4124: real time    0.1077
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  108.1238: real time   27.3631
       DOS:  cpu time    0.1174: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  109.1096: real time   27.6335

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.3010500E-06  (-0.6180996E-04)
 number of electron    3071.9999390 magnetization 
 augmentation part      927.6838827 magnetization 

  free energy =  -0.196996113134E+04  energy without entropy=  -0.197010295641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5531: real time    0.3898
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.4508: real time    2.1159
    FORCOR:  cpu time    1.0626: real time    0.2641
    FORHAR:  cpu time    0.6068: real time    0.1518
    MIXING:  cpu time    0.1484: real time    0.0371
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.96113134 eV

  energy  without entropy=    -1970.10295641  energy(sigma->0) =    -1970.00840636
 
 d Force =-0.6253751E-01[-0.183E+00, 0.578E-01]  d Energy =-0.6166971E-01-0.868E-03
 d Force =-0.4076293E+01[-0.148E+02, 0.667E+01]  d Ewald  =-0.4077729E+01 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1334: real time    0.3028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0095: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.961131  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.591931 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2542: real time   10.9175
    FEWALD:  cpu time    0.1565: real time    0.0400
    ORTHCH:  cpu time   14.1462: real time    3.5439
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  561.8100: real time  146.7800


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4291: real time    0.1140
    SETDIJ:  cpu time    1.3131: real time    0.3285
     EDDAV:  cpu time  126.8379: real time   32.0459
       DOS:  cpu time    0.5388: real time   70.6430
    CHARGE:  cpu time    1.5360: real time    0.3918
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  130.7027: real time  103.5353

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6694563E-01  (-0.1889767E-01)
 number of electron    3072.0000064 magnetization 
 augmentation part      927.6910438 magnetization 

  free energy =  -0.196989418541E+04  energy without entropy=  -0.197002940401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8314: real time   12.4205
    SETDIJ:  cpu time    0.3347: real time    0.0845
     EDDAV:  cpu time  124.7617: real time   31.5290
       DOS:  cpu time    0.0160: real time    0.0052
    CHARGE:  cpu time    1.6242: real time    0.4044
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  127.6915: real time   44.4744

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2132120E-01  (-0.2039965E-01)
 number of electron    3072.0000066 magnetization 
 augmentation part      927.6844281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3996
  1.1072  1.1072  0.9218  0.9218  0.8580  0.8580  0.6472  0.6472  0.6993  0.4877
  0.4470  0.3558  0.3558  0.3131  0.3131  0.3443  0.1062  0.2926  0.1372  0.1453
  0.1515  0.2344  0.2344  0.2535  0.1635  0.1809  0.1809  0.2265  0.2265  0.1959
  0.1959  0.1964  0.2089  0.2261  0.2226  0.2209

  free energy =  -0.196991550661E+04  energy without entropy=  -0.197004968659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3979: real time    0.1036
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time  123.4939: real time   31.2061
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6308: real time    0.4078
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  125.9935: real time   31.8353

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1773382E-02  (-0.1610223E-02)
 number of electron    3072.0000065 magnetization 
 augmentation part      927.6881017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4011
  1.1296  1.1296  0.9277  0.9277  0.8657  0.8657  0.6411  0.6411  0.7045  0.4462
  0.4462  0.4869  0.4241  0.3097  0.3097  0.3461  0.1069  0.3009  0.1347  0.1375
  0.2787  0.1511  0.2183  0.2183  0.1642  0.1806  0.1806  0.2461  0.1960  0.1960
  0.2215  0.2215  0.2293  0.2293  0.1964  0.2080  0.2222

  free energy =  -0.196991373323E+04  energy without entropy=  -0.197004916946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4104: real time    0.1074
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  140.0852: real time   35.3592
       DOS:  cpu time    0.0170: real time    0.0044
    CHARGE:  cpu time    1.6211: real time    0.4053
    MIXING:  cpu time    0.1350: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  142.5949: real time   35.9919

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) :-0.4016707E-04  (-0.2507299E-03)
 number of electron    3072.0000065 magnetization 
 augmentation part      927.6873462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4018
  1.1532  1.1532  0.9313  0.9313  0.8732  0.8732  0.6614  0.6614  0.7035  0.5181
  0.5181  0.4937  0.3925  0.3620  0.3111  0.3111  0.1101  0.1101  0.3072  0.2877
  0.1377  0.2255  0.2255  0.1499  0.1638  0.1701  0.1701  0.2523  0.1896  0.1896
  0.2025  0.2025  0.2284  0.2284  0.2267  0.2183  0.2183  0.2070

  free energy =  -0.196991377340E+04  energy without entropy=  -0.197004920274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4109: real time    0.1072
    SETDIJ:  cpu time    0.3334: real time    0.0840
     EDDAV:  cpu time   93.5303: real time   23.7104
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   94.2916: real time   23.9059

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.9035144E-04  (-0.6097266E-04)
 number of electron    3072.0000065 magnetization 
 augmentation part      927.6873462 magnetization 

  free energy =  -0.196991368304E+04  energy without entropy=  -0.197004892714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6168: real time    0.4042
    FORLOC:  cpu time    0.5518: real time    0.1381
    FORNL :  cpu time    8.6600: real time    2.1658
    FORCOR:  cpu time    1.0494: real time    0.2620
    FORHAR:  cpu time    0.6082: real time    0.1521
    MIXING:  cpu time    0.1343: real time    0.0336
    OFIELD:  cpu time    0.0019: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.91368304 eV

  energy  without entropy=    -1970.04892714  energy(sigma->0) =    -1969.95876441
 
 d Force =-0.4947924E-01[-0.169E+00, 0.701E-01]  d Energy =-0.4744830E-01-0.203E-02
 d Force =-0.3614919E+01[-0.143E+02, 0.711E+01]  d Ewald  =-0.3616057E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0809: real time    0.2802


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0386: real time    0.0132

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.913683  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.544483 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6394: real time   10.9197
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.7040: real time    3.4283
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  688.0143: real time  257.7139


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5050: real time    0.3784
    SETDIJ:  cpu time    1.3085: real time    0.3279
     EDDAV:  cpu time  123.2017: real time   31.1368
       DOS:  cpu time    0.5018: real time    0.1255
    CHARGE:  cpu time    1.5876: real time    0.3971
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  128.1554: real time   32.3786

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.5631264E-01  (-0.1934899E-01)
 number of electron    3072.0000482 magnetization 
 augmentation part      927.7028383 magnetization 

  free energy =  -0.196985746076E+04  energy without entropy=  -0.196998810761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1092
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  129.2801: real time   32.6554
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6312: real time    0.4080
    MIXING:  cpu time    0.1495: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  131.8141: real time   33.2962

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2139296E-01  (-0.2172810E-01)
 number of electron    3072.0000481 magnetization 
 augmentation part      927.6966437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4025
  1.1442  1.1442  0.9375  0.9375  0.6607  0.6607  0.7256  0.7256  0.7075  0.5535
  0.4584  0.4584  0.3385  0.3385  0.0954  0.2644  0.2644  0.1303  0.2656  0.2656
  0.2575  0.1487  0.1543  0.1607  0.2340  0.2340  0.1780  0.1843  0.1929  0.1929
  0.2136  0.2136  0.2195  0.2195  0.2080

  free energy =  -0.196987885372E+04  energy without entropy=  -0.197000958773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1060
    SETDIJ:  cpu time    0.3276: real time    0.0822
     EDDAV:  cpu time  118.4937: real time   29.9632
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6185: real time    0.4047
    MIXING:  cpu time    0.1229: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  120.9864: real time   30.5913

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1797286E-03  (-0.7544452E-03)
 number of electron    3072.0000482 magnetization 
 augmentation part      927.6951396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  1.1557  1.1557  0.9531  0.9531  0.7152  0.7152  0.7348  0.7348  0.6917  0.4686
  0.4686  0.4569  0.4569  0.3370  0.3370  0.0947  0.1289  0.2569  0.2569  0.2658
  0.2658  0.1549  0.1549  0.1546  0.1795  0.1795  0.2310  0.2310  0.2277  0.2277
  0.1915  0.1915  0.2171  0.2171  0.1980  0.2062

  free energy =  -0.196987867399E+04  energy without entropy=  -0.197000909437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1076
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time  120.6590: real time   30.5019
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6397: real time    0.4101
    MIXING:  cpu time    0.1268: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time  123.1702: real time   31.1370

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.4179921E-04  (-0.1534604E-03)
 number of electron    3072.0000481 magnetization 
 augmentation part      927.6967092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4078
  1.1760  1.1760  0.9746  0.9746  0.8010  0.8010  0.7536  0.7536  0.6876  0.4795
  0.4795  0.4675  0.4675  0.3342  0.3342  0.0929  0.1190  0.2555  0.2555  0.2729
  0.2609  0.1544  0.1571  0.1716  0.1716  0.2356  0.2356  0.2304  0.2304  0.1780
  0.1780  0.2170  0.2170  0.2051  0.1978  0.1978  0.1925

  free energy =  -0.196987863219E+04  energy without entropy=  -0.197000936566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3993: real time    0.1050
    SETDIJ:  cpu time    0.3329: real time    0.0828
     EDDAV:  cpu time   86.2091: real time   21.8750
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   86.9591: real time   22.0674

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.9111414E-04  (-0.4258591E-04)
 number of electron    3072.0000481 magnetization 
 augmentation part      927.6967092 magnetization 

  free energy =  -0.196987854108E+04  energy without entropy=  -0.197000896436E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6107: real time    0.4027
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6597: real time    2.1659
    FORCOR:  cpu time    1.0464: real time    0.2613
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.87854108 eV

  energy  without entropy=    -1970.00896436  energy(sigma->0) =    -1969.92201550
 
 d Force =-0.3595175E-01[-0.156E+00, 0.836E-01]  d Energy =-0.3514197E-01-0.810E-03
 d Force =-0.3057266E+01[-0.138E+02, 0.764E+01]  d Ewald  =-0.3058001E+01 0.735E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0589: real time    0.2724


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0159: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.878541  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.509341 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5566: real time   10.9251
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   14.1481: real time    3.5381
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  658.1010: real time  167.5349


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2259: real time    0.3084
    SETDIJ:  cpu time    0.8122: real time    0.2032
     EDDAV:  cpu time  124.4985: real time   31.4626
       DOS:  cpu time    0.4415: real time    0.1603
    CHARGE:  cpu time    1.5545: real time    0.3940
    MIXING:  cpu time    0.0477: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  128.5928: real time   32.5412

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.4529927E-01  (-0.2009864E-01)
 number of electron    3072.0000342 magnetization 
 augmentation part      927.7063581 magnetization 

  free energy =  -0.196983333292E+04  energy without entropy=  -0.196996157791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1055
    SETDIJ:  cpu time    0.3337: real time    0.0831
     EDDAV:  cpu time  125.4648: real time   31.7032
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6190: real time    0.4052
    MIXING:  cpu time    0.1380: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  127.9717: real time   32.3358

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2259114E-01  (-0.2227579E-01)
 number of electron    3072.0000342 magnetization 
 augmentation part      927.7093084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4103
  1.2098  1.2098  0.9910  0.9910  0.8706  0.8706  0.7506  0.7506  0.6968  0.5774
  0.5774  0.4459  0.4459  0.3478  0.3478  0.0903  0.3080  0.2623  0.2623  0.1250
  0.1250  0.2675  0.2675  0.1558  0.1558  0.1670  0.2228  0.2228  0.2362  0.1818
  0.1973  0.1973  0.2241  0.2241  0.1893  0.2152  0.2086  0.2086  0.2051

  free energy =  -0.196985592406E+04  energy without entropy=  -0.196998309127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1055
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  126.7518: real time   32.0240
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6206: real time    0.4062
    MIXING:  cpu time    0.1529: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  129.2669: real time   32.6589

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.9471566E-03  (-0.1352493E-02)
 number of electron    3072.0000342 magnetization 
 augmentation part      927.7119809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3824
  1.0700  1.0700  0.8542  0.8542  0.8522  0.6995  0.6995  0.5482  0.5241  0.5241
  0.4564  0.4564  0.3146  0.3146  0.0991  0.0991  0.1277  0.1412  0.2524  0.2524
  0.2581  0.2581  0.1656  0.2409  0.1995  0.1995  0.1889  0.1889  0.1990  0.1990
  0.2214  0.2214  0.2162  0.2070  0.2105

  free energy =  -0.196985497690E+04  energy without entropy=  -0.196998275044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4045: real time    0.1072
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  134.8462: real time   34.0471
       DOS:  cpu time    0.0184: real time    0.0047
    CHARGE:  cpu time    1.6235: real time    0.4060
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  137.3420: real time   34.6775

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.6838056E-04  (-0.2590416E-03)
 number of electron    3072.0000342 magnetization 
 augmentation part      927.7123181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3854
  1.0798  1.0798  0.8196  0.8196  0.8767  0.7863  0.7863  0.5593  0.5593  0.5695
  0.4934  0.4934  0.3106  0.3106  0.0866  0.1003  0.1284  0.1408  0.2523  0.2523
  0.2582  0.2582  0.1597  0.2036  0.2036  0.1737  0.2372  0.1937  0.1937  0.2008
  0.2008  0.2225  0.2225  0.2222  0.2089  0.2089

  free energy =  -0.196985490852E+04  energy without entropy=  -0.196998272161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4159: real time    0.1087
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time   93.7703: real time   23.7732
       DOS:  cpu time    0.0176: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   94.5305: real time   23.9682

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.4125742E-04  (-0.5779249E-04)
 number of electron    3072.0000342 magnetization 
 augmentation part      927.7123181 magnetization 

  free energy =  -0.196985486727E+04  energy without entropy=  -0.196998278415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6159: real time    0.4040
    FORLOC:  cpu time    0.5482: real time    0.1371
    FORNL :  cpu time    8.6486: real time    2.1625
    FORCOR:  cpu time    1.0561: real time    0.2653
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1255: real time    0.0314
    OFIELD:  cpu time    0.0023: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.85486727 eV

  energy  without entropy=    -1969.98278415  energy(sigma->0) =    -1969.89750623
 
 d Force =-0.2377563E-01[-0.144E+00, 0.966E-01]  d Energy =-0.2367381E-01-0.102E-03
 d Force =-0.2419379E+01[-0.131E+02, 0.826E+01]  d Ewald  =-0.2419691E+01 0.312E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0785: real time    0.2800


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0508: real time    0.0173

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.854867  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.485667 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4254: real time   10.9287
    FEWALD:  cpu time    0.1485: real time    0.0376
    ORTHCH:  cpu time   14.0131: real time    3.5089
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  684.8428: real time  174.3223


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7156: real time    0.1807
    SETDIJ:  cpu time    0.9977: real time    0.2501
     EDDAV:  cpu time  120.0106: real time   30.3711
       DOS:  cpu time    0.7298: real time    0.1951
    CHARGE:  cpu time    1.5523: real time    0.3904
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  124.0552: real time   31.3996

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.3516570E-01  (-0.1753692E-01)
 number of electron    3071.9999808 magnetization 
 augmentation part      927.7355136 magnetization 

  free energy =  -0.196981974282E+04  energy without entropy=  -0.196994673727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4156: real time    0.1091
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  125.5634: real time   31.7279
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6458: real time    0.4116
    MIXING:  cpu time    0.1336: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  128.1020: real time   32.3681

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1963364E-01  (-0.2023370E-01)
 number of electron    3071.9999808 magnetization 
 augmentation part      927.7311956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3852
  1.1021  1.1021  0.8215  0.8215  0.8903  0.8462  0.8462  0.5680  0.5680  0.5778
  0.4967  0.4967  0.3162  0.3162  0.0825  0.1002  0.2930  0.2930  0.1210  0.1420
  0.2648  0.2648  0.2453  0.2453  0.1600  0.1683  0.1943  0.1943  0.2221  0.2221
  0.1942  0.1942  0.2215  0.2122  0.2122  0.2012  0.2094  0.2094

  free energy =  -0.196983937646E+04  energy without entropy=  -0.196996678391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1069
    SETDIJ:  cpu time    0.3356: real time    0.0848
     EDDAV:  cpu time  121.7539: real time   30.7810
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6219: real time    0.4056
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  124.2743: real time   31.4169

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2224658E-03  (-0.7814106E-03)
 number of electron    3071.9999808 magnetization 
 augmentation part      927.7304983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3907
  1.0933  1.0933  0.9083  0.9083  0.9038  0.8355  0.8355  0.6171  0.5349  0.5349
  0.5151  0.5151  0.4250  0.3659  0.3659  0.0841  0.0993  0.1211  0.2743  0.2743
  0.1412  0.2625  0.2494  0.2494  0.2294  0.2294  0.1591  0.1947  0.1947  0.1689
  0.1863  0.2221  0.2168  0.2168  0.1972  0.1972  0.2013  0.2084  0.2084

  free energy =  -0.196983915399E+04  energy without entropy=  -0.196996674031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4044: real time    0.1068
    SETDIJ:  cpu time    0.3325: real time    0.0839
     EDDAV:  cpu time  121.5522: real time   30.7205
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6357: real time    0.4090
    MIXING:  cpu time    0.1493: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  124.0908: real time   31.3617

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5085114E-04  (-0.1248628E-03)
 number of electron    3071.9999808 magnetization 
 augmentation part      927.7305422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3861
  1.1397  1.1397  0.9407  0.9407  0.7494  0.7494  0.6648  0.4875  0.4875  0.4831
  0.4831  0.4605  0.0869  0.3070  0.3070  0.3006  0.1090  0.1257  0.2451  0.2451
  0.1488  0.1635  0.2237  0.2237  0.1761  0.2386  0.2289  0.2120  0.2120  0.1891
  0.2204  0.2163  0.2007  0.2007  0.2059

  free energy =  -0.196983920484E+04  energy without entropy=  -0.196996673136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4060: real time    0.1060
    SETDIJ:  cpu time    0.3255: real time    0.0816
     EDDAV:  cpu time   93.6751: real time   23.7448
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   94.4243: real time   23.9369

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.4197384E-04  (-0.6079446E-04)
 number of electron    3071.9999808 magnetization 
 augmentation part      927.7305422 magnetization 

  free energy =  -0.196983916287E+04  energy without entropy=  -0.196996673170E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6058: real time    0.4015
    FORLOC:  cpu time    0.5449: real time    0.1372
    FORNL :  cpu time    8.6772: real time    2.1691
    FORCOR:  cpu time    1.0473: real time    0.2617
    FORHAR:  cpu time    0.6119: real time    0.1532
    MIXING:  cpu time    0.1197: real time    0.0299
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.83916287 eV

  energy  without entropy=    -1969.96673170  energy(sigma->0) =    -1969.88168581
 
 d Force =-0.1594566E-01[-0.139E+00, 0.107E+00]  d Energy =-0.1570440E-01-0.241E-03
 d Force =-0.1749087E+01[-0.124E+02, 0.892E+01]  d Ewald  =-0.1748984E+01-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0808: real time    0.2802


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0414: real time    0.0141

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.839163  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.469963 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5180: real time   10.9376
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.9848: real time    3.4976
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  661.8204: real time  168.5374


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3872: real time    0.1010
    SETDIJ:  cpu time    1.1955: real time    0.2987
     EDDAV:  cpu time  120.6739: real time   30.5742
       DOS:  cpu time    0.4396: real time    0.1100
    CHARGE:  cpu time    1.5684: real time    0.3941
    MIXING:  cpu time    0.0475: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  124.3126: real time   31.4901

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.3058008E-01  (-0.1874973E-01)
 number of electron    3071.9999157 magnetization 
 augmentation part      927.7535066 magnetization 

  free energy =  -0.196980862476E+04  energy without entropy=  -0.196993894947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4111: real time    0.1064
    SETDIJ:  cpu time    0.3336: real time    0.0837
     EDDAV:  cpu time  127.1839: real time   32.1343
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6237: real time    0.4060
    MIXING:  cpu time    0.1293: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  129.7006: real time   32.7672

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2203515E-01  (-0.2148183E-01)
 number of electron    3071.9999156 magnetization 
 augmentation part      927.7491675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3937
  1.1589  1.1589  1.0216  1.0216  0.7578  0.7578  0.6873  0.6873  0.6223  0.4670
  0.4670  0.4226  0.3638  0.3638  0.0868  0.1083  0.1167  0.2984  0.2577  0.2577
  0.1495  0.1617  0.1693  0.1746  0.2279  0.2279  0.2176  0.2176  0.2365  0.2365
  0.2370  0.1877  0.2186  0.2133  0.2013  0.2013  0.2057

  free energy =  -0.196983065991E+04  energy without entropy=  -0.196996068584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4033: real time    0.1048
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  121.9614: real time   30.8258
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6395: real time    0.4099
    MIXING:  cpu time    0.1324: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  124.4795: real time   31.4595

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2019614E-02  (-0.1754570E-02)
 number of electron    3071.9999156 magnetization 
 augmentation part      927.7417499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4017
  1.1462  1.1462  1.0264  1.0264  0.9182  0.9182  0.6344  0.6344  0.6235  0.5192
  0.5192  0.4585  0.4585  0.3745  0.0864  0.1068  0.3094  0.1183  0.2532  0.2532
  0.2731  0.1472  0.1560  0.2492  0.2115  0.2115  0.1730  0.1801  0.1801  0.2381
  0.2328  0.2204  0.2204  0.2185  0.2123  0.2009  0.2009  0.2065

  free energy =  -0.196982864029E+04  energy without entropy=  -0.196995855561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4202: real time    0.1094
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  137.0945: real time   34.6154
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6203: real time    0.4054
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  139.6187: real time   35.2514

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1367997E-03  (-0.3244924E-03)
 number of electron    3071.9999156 magnetization 
 augmentation part      927.7420032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4093
  1.2672  1.1710  1.1710  1.0035  1.0035  0.8194  0.8194  0.5889  0.5889  0.6229
  0.4985  0.4579  0.4579  0.3903  0.0828  0.1066  0.3143  0.1155  0.2653  0.2653
  0.2837  0.1457  0.1547  0.1585  0.2199  0.2199  0.1785  0.2475  0.1849  0.2122
  0.2122  0.2345  0.2345  0.2302  0.2216  0.2000  0.2000  0.2082  0.2062

  free energy =  -0.196982877709E+04  energy without entropy=  -0.196995842637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4253: real time    0.1122
    SETDIJ:  cpu time    0.3327: real time    0.0840
     EDDAV:  cpu time  113.4102: real time   28.6899
       DOS:  cpu time    0.0161: real time    0.0040
    CHARGE:  cpu time    1.6352: real time    0.4090
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  115.9692: real time   29.3366

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.1048204E-03  (-0.1237576E-03)
 number of electron    3071.9999156 magnetization 
 augmentation part      927.7397481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4280
  1.5300  1.1201  1.1201  1.0313  1.0313  0.7550  0.7550  0.5904  0.5904  0.5998
  0.4722  0.4722  0.3635  0.0905  0.1116  0.3041  0.3041  0.1300  0.2636  0.2636
  0.1544  0.1557  0.2049  0.2049  0.2454  0.2393  0.2393  0.1878  0.1878  0.2212
  0.2129  0.2129  0.2002  0.2016  0.2117

  free energy =  -0.196982867227E+04  energy without entropy=  -0.196995838078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4111: real time    0.1072
    SETDIJ:  cpu time    0.3349: real time    0.0844
     EDDAV:  cpu time   99.7141: real time   25.2511
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6208: real time    0.4054
    MIXING:  cpu time    0.1241: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  102.2223: real time   25.8835

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.1247750E-03  (-0.1191306E-03)
 number of electron    3071.9999156 magnetization 
 augmentation part      927.7396804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4305
  1.6496  1.1219  1.1219  1.0537  1.0537  0.7722  0.7722  0.6914  0.5671  0.5671
  0.4934  0.4934  0.3638  0.0892  0.1110  0.3099  0.3099  0.1300  0.2659  0.2659
  0.1550  0.1550  0.2474  0.2474  0.2051  0.2051  0.2322  0.2322  0.1856  0.1879
  0.2118  0.2118  0.2162  0.2012  0.2012  0.2016

  free energy =  -0.196982879705E+04  energy without entropy=  -0.196995859488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3982: real time    0.1069
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   97.2786: real time   24.6487
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6374: real time    0.4094
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   99.7855: real time   25.2830

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.8254510E-04  (-0.1071816E-03)
 number of electron    3071.9999156 magnetization 
 augmentation part      927.7400469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4358
  1.8172  1.1434  1.1434  1.0755  1.0755  0.8369  0.7581  0.7581  0.5694  0.5694
  0.5177  0.5177  0.3714  0.0904  0.3173  0.3173  0.1122  0.1122  0.2647  0.2647
  0.2691  0.1422  0.1565  0.1657  0.2101  0.2101  0.2429  0.2368  0.2319  0.1824
  0.2161  0.2161  0.2135  0.1923  0.2019  0.2019  0.2016

  free energy =  -0.196982871450E+04  energy without entropy=  -0.196995820533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   8)  ---------------------------------------


    POTLOK:  cpu time    0.4381: real time    0.1161
    SETDIJ:  cpu time    0.3355: real time    0.0848
     EDDAV:  cpu time   89.4801: real time   22.6952
       DOS:  cpu time    0.0184: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   90.2726: real time   22.9010

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.3518729E-04  (-0.6588867E-04)
 number of electron    3071.9999156 magnetization 
 augmentation part      927.7400469 magnetization 

  free energy =  -0.196982867932E+04  energy without entropy=  -0.196995861834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6072: real time    0.4019
    FORLOC:  cpu time    0.5483: real time    0.1371
    FORNL :  cpu time    8.6568: real time    2.1651
    FORCOR:  cpu time    1.0515: real time    0.2629
    FORHAR:  cpu time    0.6080: real time    0.1521
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0020: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.82867932 eV

  energy  without entropy=    -1969.95861834  energy(sigma->0) =    -1969.87199232
 
 d Force =-0.1113051E-01[-0.133E+00, 0.111E+00]  d Energy =-0.1048355E-01-0.647E-03
 d Force =-0.1063063E+01[-0.117E+02, 0.960E+01]  d Ewald  =-0.1062561E+01-0.502E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1812: real time    0.3146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0243: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.828679  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.459479 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4060: real time   10.8927
    FEWALD:  cpu time    0.1510: real time    0.0384
    ORTHCH:  cpu time   13.9080: real time    3.4787
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  993.4208: real time  252.4640


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7076: real time    0.1789
    SETDIJ:  cpu time    1.3261: real time    0.3322
     EDDAV:  cpu time  125.9698: real time   31.9075
       DOS:  cpu time    0.4829: real time    0.2006
    CHARGE:  cpu time    1.5732: real time    0.3956
    MIXING:  cpu time    0.0471: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  130.1096: real time   33.0273

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.3078812E-01  (-0.2123100E-01)
 number of electron    3071.9998661 magnetization 
 augmentation part      927.7366692 magnetization 

  free energy =  -0.196979792638E+04  energy without entropy=  -0.196993118311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4145: real time    0.1087
    SETDIJ:  cpu time    0.3329: real time    0.0838
     EDDAV:  cpu time  127.2826: real time   32.1638
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6160: real time    0.4041
    MIXING:  cpu time    0.1382: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  129.8003: real time   32.7991

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2516441E-01  (-0.2491345E-01)
 number of electron    3071.9998659 magnetization 
 augmentation part      927.7382531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4399
  2.1530  1.2005  1.2005  1.1107  1.1107  0.8855  0.7488  0.7488  0.6016  0.6016
  0.4964  0.4964  0.4276  0.3318  0.3318  0.0796  0.0896  0.1079  0.2688  0.2688
  0.2788  0.1328  0.1435  0.1566  0.2437  0.2437  0.2138  0.2138  0.1759  0.1875
  0.1875  0.2110  0.2110  0.2325  0.2320  0.1997  0.2143  0.2132  0.2058

  free energy =  -0.196982309080E+04  energy without entropy=  -0.196995716399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4021: real time    0.1057
    SETDIJ:  cpu time    0.3330: real time    0.0836
     EDDAV:  cpu time  123.5008: real time   31.2110
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6560: real time    0.4152
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  126.0587: real time   31.8573

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1963658E-02  (-0.1916445E-02)
 number of electron    3071.9998661 magnetization 
 augmentation part      927.7362945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4356
  2.1016  1.1515  1.1515  1.0732  1.0732  0.8305  0.7107  0.7107  0.5067  0.5067
  0.4579  0.3301  0.3301  0.0882  0.0882  0.1113  0.1113  0.2708  0.2708  0.1439
  0.2570  0.2570  0.2419  0.1759  0.2177  0.2177  0.1831  0.1884  0.2111  0.2111
  0.2256  0.2256  0.1992  0.2079  0.2079

  free energy =  -0.196982112714E+04  energy without entropy=  -0.196995474614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4046: real time    0.1058
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  129.1427: real time   32.6214
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6210: real time    0.4053
    MIXING:  cpu time    0.1240: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  131.6357: real time   33.2496

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.8817029E-04  (-0.3713316E-03)
 number of electron    3071.9998661 magnetization 
 augmentation part      927.7402916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4373
  2.1086  1.1507  1.1507  1.1644  1.1644  0.8120  0.7380  0.7380  0.5073  0.5073
  0.4678  0.3414  0.3414  0.0807  0.0888  0.1085  0.1085  0.2743  0.2743  0.2767
  0.1436  0.2486  0.2486  0.1760  0.2158  0.2158  0.1827  0.1883  0.2172  0.2172
  0.2278  0.2278  0.1991  0.2078  0.2078  0.2135

  free energy =  -0.196982121531E+04  energy without entropy=  -0.196995532597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4221: real time    0.1117
    SETDIJ:  cpu time    0.3297: real time    0.0827
     EDDAV:  cpu time  120.0450: real time   30.3442
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6361: real time    0.4091
    MIXING:  cpu time    0.1285: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  122.5780: real time   30.9841

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1130523E-03  (-0.1296914E-03)
 number of electron    3071.9998661 magnetization 
 augmentation part      927.7438208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4393
  2.1093  1.1839  1.1839  1.1433  1.1433  0.8183  0.8183  0.7286  0.5107  0.5107
  0.4826  0.4037  0.4037  0.3143  0.0844  0.0853  0.1069  0.1069  0.2678  0.2678
  0.1423  0.2515  0.2515  0.2126  0.2126  0.1758  0.1825  0.2466  0.1913  0.2044
  0.2044  0.2009  0.2272  0.2272  0.2082  0.2216  0.2216

  free energy =  -0.196982110226E+04  energy without entropy=  -0.196995502480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4261: real time    0.1127
    SETDIJ:  cpu time    0.3371: real time    0.0856
     EDDAV:  cpu time   82.8535: real time   21.0344
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.6334: real time   21.2370

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1135620E-04  (-0.2721471E-04)
 number of electron    3071.9998661 magnetization 
 augmentation part      927.7438208 magnetization 

  free energy =  -0.196982109090E+04  energy without entropy=  -0.196995504509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6127: real time    0.4032
    FORLOC:  cpu time    0.5426: real time    0.1376
    FORNL :  cpu time    8.6555: real time    2.1623
    FORCOR:  cpu time    1.0455: real time    0.2616
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1299: real time    0.0325
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.82109090 eV

  energy  without entropy=    -1969.95504509  energy(sigma->0) =    -1969.86574230
 
 d Force =-0.7633758E-02[-0.131E+00, 0.116E+00]  d Energy =-0.7588415E-02-0.453E-04
 d Force =-0.3492119E+00[-0.110E+02, 0.103E+02]  d Ewald  =-0.3484000E+00-0.812E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0938: real time    0.2847


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0210: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.821091  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.451891 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6575: real time   10.9622
    FEWALD:  cpu time    0.1595: real time    0.0397
    ORTHCH:  cpu time   13.6730: real time    3.4191
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  790.5034: real time  201.1494


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8790: real time    0.2234
    SETDIJ:  cpu time    1.1768: real time    0.2947
     EDDAV:  cpu time  124.7300: real time   31.5319
       DOS:  cpu time    0.4094: real time    0.1252
    CHARGE:  cpu time    1.6183: real time    0.4068
    MIXING:  cpu time    0.0469: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  128.8632: real time   32.5945

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.2772475E-01  (-0.1857005E-01)
 number of electron    3071.9998559 magnetization 
 augmentation part      927.7520024 magnetization 

  free energy =  -0.196979337751E+04  energy without entropy=  -0.196993388886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4580: real time    0.1213
    SETDIJ:  cpu time    0.3294: real time    0.0829
     EDDAV:  cpu time  127.2311: real time   32.1466
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6246: real time    0.4063
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.7972: real time   32.7957

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2057029E-01  (-0.2065637E-01)
 number of electron    3071.9998559 magnetization 
 augmentation part      927.7565406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4491
  2.1717  1.4488  1.1631  1.1631  1.0277  1.0277  0.8460  0.7737  0.7737  0.4828
  0.4828  0.4266  0.4266  0.3222  0.0846  0.0846  0.1061  0.1061  0.2769  0.2769
  0.1408  0.2781  0.2522  0.2522  0.1688  0.2148  0.2148  0.1785  0.1848  0.2330
  0.2330  0.2314  0.2130  0.2130  0.2188  0.1982  0.2066  0.2066  0.2061

  free energy =  -0.196981394780E+04  energy without entropy=  -0.196995417756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1056
    SETDIJ:  cpu time    0.3297: real time    0.0829
     EDDAV:  cpu time  121.9372: real time   30.8192
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1490: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  124.4671: real time   31.4582

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5377621E-03  (-0.9025015E-03)
 number of electron    3071.9998559 magnetization 
 augmentation part      927.7596062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4500
  2.1202  1.3472  1.3472  0.9906  0.9149  0.9149  0.7777  0.7777  0.6562  0.4477
  0.4477  0.3693  0.0814  0.0987  0.1125  0.1211  0.1448  0.2870  0.2870  0.2773
  0.2773  0.2282  0.2282  0.1622  0.2359  0.2359  0.1793  0.1856  0.2367  0.1969
  0.2010  0.2191  0.2191  0.2114  0.2114

  free energy =  -0.196981341004E+04  energy without entropy=  -0.196995371478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4042: real time    0.1056
    SETDIJ:  cpu time    0.3353: real time    0.0847
     EDDAV:  cpu time  121.4840: real time   30.7059
       DOS:  cpu time    0.0181: real time    0.0047
    CHARGE:  cpu time    1.6131: real time    0.4035
    MIXING:  cpu time    0.1244: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  123.9788: real time   31.3354

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2874358E-04  (-0.1528876E-03)
 number of electron    3071.9998559 magnetization 
 augmentation part      927.7598726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4478
  2.1260  1.3445  1.3445  0.9205  0.9205  0.9608  0.8323  0.8323  0.6868  0.4482
  0.4482  0.3808  0.0794  0.0989  0.1087  0.1180  0.1441  0.2914  0.2914  0.2443
  0.2443  0.2634  0.2634  0.2690  0.1648  0.2228  0.2228  0.1777  0.1796  0.2358
  0.1954  0.2199  0.2199  0.2018  0.2101  0.2101

  free energy =  -0.196981343878E+04  energy without entropy=  -0.196995340429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4364: real time    0.1161
    SETDIJ:  cpu time    0.3526: real time    0.0906
     EDDAV:  cpu time   90.7610: real time   23.0183
       DOS:  cpu time    0.0162: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   91.5664: real time   23.2292

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.7420761E-04  (-0.4636105E-04)
 number of electron    3071.9998559 magnetization 
 augmentation part      927.7598726 magnetization 

  free energy =  -0.196981336457E+04  energy without entropy=  -0.196995339459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6183: real time    0.4046
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6460: real time    2.1622
    FORCOR:  cpu time    1.0454: real time    0.2614
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1252: real time    0.0313
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.81336457 eV

  energy  without entropy=    -1969.95339459  energy(sigma->0) =    -1969.86004125
 
 d Force =-0.7848123E-02[-0.133E+00, 0.117E+00]  d Energy =-0.7726328E-02-0.122E-03
 d Force = 0.3471174E+00[-0.103E+02, 0.110E+02]  d Ewald  = 0.3481919E+00-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0894: real time    0.2828


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0170: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.813365  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.444164 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3738: real time   10.9303
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.9866: real time    3.4991
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  665.3982: real time  169.4593


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2118: real time    0.3085
    SETDIJ:  cpu time    1.3134: real time    0.3289
     EDDAV:  cpu time  124.0244: real time   31.3546
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    1.5581: real time    0.3917
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  128.1591: real time   32.3994

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.3030859E-01  (-0.1856918E-01)
 number of electron    3071.9998793 magnetization 
 augmentation part      927.7858278 magnetization 

  free energy =  -0.196978313019E+04  energy without entropy=  -0.196993104065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1067
    SETDIJ:  cpu time    0.3323: real time    0.0837
     EDDAV:  cpu time  125.5978: real time   31.7383
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6307: real time    0.4077
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  128.1210: real time   32.3747

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2037165E-01  (-0.2045682E-01)
 number of electron    3071.9998793 magnetization 
 augmentation part      927.7777517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4507
  2.1901  1.3504  1.3504  1.0868  0.9302  0.9302  0.8186  0.8186  0.6393  0.6393
  0.4483  0.4483  0.0792  0.3316  0.3316  0.0976  0.1107  0.1172  0.3018  0.3018
  0.1378  0.1517  0.2716  0.2483  0.2483  0.2257  0.2257  0.1771  0.1784  0.2376
  0.2376  0.1934  0.2008  0.2077  0.2077  0.2213  0.2213  0.2144

  free energy =  -0.196980350184E+04  energy without entropy=  -0.196995149128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3861: real time    0.1001
    SETDIJ:  cpu time    0.3323: real time    0.0838
     EDDAV:  cpu time  121.8284: real time   30.7941
       DOS:  cpu time    0.0343: real time    0.0101
    CHARGE:  cpu time    1.6176: real time    0.4045
    MIXING:  cpu time    0.1369: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  124.3357: real time   31.4269

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5254251E-03  (-0.9244136E-03)
 number of electron    3071.9998793 magnetization 
 augmentation part      927.7750234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4560
  2.1964  1.3720  1.3720  1.0471  0.9459  0.9459  0.8072  0.8072  0.7900  0.7900
  0.4548  0.4548  0.4227  0.0793  0.3111  0.3111  0.0975  0.1091  0.1153  0.2837
  0.2837  0.1371  0.2512  0.2512  0.2641  0.1537  0.2262  0.2262  0.1772  0.1784
  0.2368  0.2317  0.1921  0.2237  0.2068  0.2068  0.2020  0.2136  0.2076

  free energy =  -0.196980297642E+04  energy without entropy=  -0.196995113142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4136: real time    0.1081
    SETDIJ:  cpu time    0.3357: real time    0.0849
     EDDAV:  cpu time  121.8444: real time   30.7956
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6357: real time    0.4093
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  124.3961: real time   31.4397

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2114335E-04  (-0.1375185E-03)
 number of electron    3071.9998793 magnetization 
 augmentation part      927.7746831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4560
  2.1589  1.2147  1.2147  1.1432  0.9135  0.9135  0.9004  0.9004  0.6161  0.4876
  0.4876  0.3453  0.0801  0.3144  0.3144  0.0988  0.1126  0.1272  0.1435  0.2699
  0.2699  0.1545  0.2300  0.2300  0.1753  0.1753  0.2426  0.2426  0.1941  0.2047
  0.2047  0.2086  0.2086  0.2313  0.2294

  free energy =  -0.196980299756E+04  energy without entropy=  -0.196995107259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3938: real time    0.1055
    SETDIJ:  cpu time    0.3326: real time    0.0838
     EDDAV:  cpu time   89.7479: real time   22.7591
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   90.4916: real time   22.9527

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.2061366E-04  (-0.4224788E-04)
 number of electron    3071.9998793 magnetization 
 augmentation part      927.7746831 magnetization 

  free energy =  -0.196980297695E+04  energy without entropy=  -0.196995105118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6016: real time    0.4007
    FORLOC:  cpu time    0.5520: real time    0.1373
    FORNL :  cpu time    8.6660: real time    2.1688
    FORCOR:  cpu time    1.0693: real time    0.2690
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1203: real time    0.0301
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.80297695 eV

  energy  without entropy=    -1969.95105118  energy(sigma->0) =    -1969.85233502
 
 d Force =-0.1073542E-01[-0.136E+00, 0.114E+00]  d Energy =-0.1038763E-01-0.348E-03
 d Force = 0.1022435E+01[-0.963E+01, 0.117E+02]  d Ewald  = 0.1023677E+01-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0728: real time    0.2775


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0219: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.802977  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.433777 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5011: real time   10.9155
    FEWALD:  cpu time    0.1493: real time    0.0380
    ORTHCH:  cpu time   13.9095: real time    3.4785
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  662.2746: real time  168.6039


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4844: real time    0.3980
    SETDIJ:  cpu time    0.3367: real time    0.0848
     EDDAV:  cpu time  127.4816: real time   32.2345
       DOS:  cpu time    0.3995: real time    0.1176
    CHARGE:  cpu time    1.5682: real time    0.3947
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  131.3183: real time   33.2416

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.3714374E-01  (-0.1998567E-01)
 number of electron    3071.9999189 magnetization 
 augmentation part      927.7911316 magnetization 

  free energy =  -0.196976585382E+04  energy without entropy=  -0.196992336285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4043: real time    0.1056
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  125.6085: real time   31.7393
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6171: real time    0.4043
    MIXING:  cpu time    0.1294: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  128.1027: real time   32.3677

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2222888E-01  (-0.2249665E-01)
 number of electron    3071.9999189 magnetization 
 augmentation part      927.7877557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4534
  2.1614  1.3994  1.1516  1.1516  0.9217  0.9217  0.8948  0.8948  0.6482  0.5000
  0.5000  0.4182  0.3469  0.3469  0.0785  0.0986  0.1077  0.1266  0.2987  0.1444
  0.1530  0.2362  0.2362  0.1682  0.1742  0.2628  0.2469  0.2469  0.2507  0.1932
  0.2046  0.2046  0.2077  0.2077  0.2196  0.2196  0.2304

  free energy =  -0.196978808270E+04  energy without entropy=  -0.196994542287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3942: real time    0.1044
    SETDIJ:  cpu time    0.3259: real time    0.0817
     EDDAV:  cpu time  123.0147: real time   31.0866
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6325: real time    0.4082
    MIXING:  cpu time    0.1335: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  125.5188: real time   31.7188

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2560564E-03  (-0.7721460E-03)
 number of electron    3071.9999189 magnetization 
 augmentation part      927.7887925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4593
  2.1570  1.3851  1.2027  1.2027  0.9300  0.9300  0.8868  0.8868  0.6884  0.6167
  0.6167  0.4981  0.3800  0.3484  0.0783  0.0984  0.1076  0.1248  0.1430  0.2666
  0.2666  0.2455  0.2455  0.1518  0.1665  0.1749  0.2580  0.2431  0.2431  0.2284
  0.2284  0.2296  0.1937  0.2067  0.2067  0.2013  0.2013  0.2130

  free energy =  -0.196978782664E+04  energy without entropy=  -0.196994508765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1055
    SETDIJ:  cpu time    0.3274: real time    0.0819
     EDDAV:  cpu time  121.7476: real time   30.7760
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6204: real time    0.4052
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  124.2521: real time   31.4076

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1531123E-04  (-0.1130967E-03)
 number of electron    3071.9999189 magnetization 
 augmentation part      927.7903014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4598
  2.1565  1.3744  1.3744  1.1168  0.9157  0.9157  0.9292  0.9292  0.7320  0.6462
  0.6462  0.4832  0.3874  0.3480  0.0783  0.0986  0.1078  0.1200  0.2632  0.2632
  0.1379  0.2725  0.2725  0.1524  0.2406  0.2406  0.1636  0.2410  0.2410  0.1767
  0.2342  0.2342  0.1950  0.2066  0.2066  0.2058  0.2127  0.2187  0.1914

  free energy =  -0.196978784195E+04  energy without entropy=  -0.196994537935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3963: real time    0.1060
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time   81.6817: real time   20.7468
       DOS:  cpu time    0.0179: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   82.4228: real time   20.9393

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4381849E-04  (-0.2646189E-04)
 number of electron    3071.9999189 magnetization 
 augmentation part      927.7903014 magnetization 

  free energy =  -0.196978779813E+04  energy without entropy=  -0.196994527983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5543: real time    0.3901
    FORLOC:  cpu time    0.5480: real time    0.1370
    FORNL :  cpu time    8.7671: real time    2.1926
    FORCOR:  cpu time    1.0468: real time    0.2615
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1462: real time    0.0366
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.78779813 eV

  energy  without entropy=    -1969.94527983  energy(sigma->0) =    -1969.84029203
 
 d Force =-0.1584329E-01[-0.142E+00, 0.110E+00]  d Energy =-0.1517881E-01-0.664E-03
 d Force = 0.1679456E+01[-0.897E+01, 0.123E+02]  d Ewald  = 0.1680655E+01-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0644: real time    0.2750


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0313: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.787798  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.418598 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3353: real time   10.9286
    FEWALD:  cpu time    0.1514: real time    0.0385
    ORTHCH:  cpu time   14.2901: real time    3.5744
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  659.5823: real time  211.1606


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.9385: real time    0.2365
    SETDIJ:  cpu time    1.3367: real time    0.3343
     EDDAV:  cpu time  131.0393: real time   33.1134
       DOS:  cpu time    0.4017: real time    0.1145
    CHARGE:  cpu time    1.5544: real time    0.3909
    MIXING:  cpu time    0.0446: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  135.3176: real time   34.2014

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4685327E-01  (-0.2255601E-01)
 number of electron    3071.9999395 magnetization 
 augmentation part      927.8128166 magnetization 

  free energy =  -0.196974098868E+04  energy without entropy=  -0.196990919903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1058
    SETDIJ:  cpu time    0.3314: real time    0.0833
     EDDAV:  cpu time  127.0284: real time   32.0940
       DOS:  cpu time    0.0335: real time    0.0098
    CHARGE:  cpu time    1.6307: real time    0.4077
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.5514: real time   32.7317

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2368688E-01  (-0.2377607E-01)
 number of electron    3071.9999396 magnetization 
 augmentation part      927.8142572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4524
  2.1472  1.3813  1.1384  1.1384  1.0290  0.8465  0.8465  0.7113  0.7113  0.4955
  0.4955  0.3679  0.0822  0.1032  0.1091  0.2968  0.2968  0.3094  0.1362  0.1566
  0.1566  0.2485  0.2485  0.1739  0.2609  0.1962  0.1962  0.2082  0.2082  0.2412
  0.2412  0.2077  0.2160  0.2328  0.2253  0.2275

  free energy =  -0.196976467557E+04  energy without entropy=  -0.196993356156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4005: real time    0.1045
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  124.7191: real time   31.5109
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6187: real time    0.4047
    MIXING:  cpu time    0.1289: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.2113: real time   32.1386

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2751504E-03  (-0.9089786E-03)
 number of electron    3071.9999396 magnetization 
 augmentation part      927.8140822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4529
  2.1541  1.3860  1.1458  1.1458  1.0272  0.8378  0.8378  0.7308  0.7308  0.5316
  0.5316  0.4477  0.0833  0.3359  0.1021  0.1082  0.2951  0.2951  0.3061  0.1347
  0.2455  0.2455  0.1575  0.1575  0.1717  0.2439  0.2439  0.1898  0.1982  0.1982
  0.2350  0.2084  0.2084  0.2275  0.2238  0.2238  0.2125

  free energy =  -0.196976440041E+04  energy without entropy=  -0.196993256017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1069
    SETDIJ:  cpu time    0.3325: real time    0.0840
     EDDAV:  cpu time  124.1969: real time   31.3836
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6317: real time    0.4080
    MIXING:  cpu time    0.1338: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  126.7207: real time   32.0203

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2641050E-04  (-0.1446262E-03)
 number of electron    3071.9999396 magnetization 
 augmentation part      927.8137601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4509
  2.1536  1.3850  1.1734  1.1734  1.0208  0.8257  0.8257  0.7492  0.7492  0.6012
  0.6012  0.4345  0.0836  0.0916  0.1034  0.1271  0.3204  0.3075  0.2912  0.2912
  0.1555  0.1555  0.1625  0.2478  0.2478  0.2443  0.2443  0.1873  0.1964  0.2002
  0.2094  0.2094  0.2398  0.2143  0.2333  0.2276  0.2276  0.2226

  free energy =  -0.196976442683E+04  energy without entropy=  -0.196993282551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3986: real time    0.1055
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   81.7268: real time   20.7592
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   82.4691: real time   20.9507

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4761806E-04  (-0.3234435E-04)
 number of electron    3071.9999396 magnetization 
 augmentation part      927.8137601 magnetization 

  free energy =  -0.196976437921E+04  energy without entropy=  -0.196993273900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6113: real time    0.4031
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6501: real time    2.1631
    FORCOR:  cpu time    1.0487: real time    0.2626
    FORHAR:  cpu time    0.6080: real time    0.1520
    MIXING:  cpu time    0.1347: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.76437921 eV

  energy  without entropy=    -1969.93273900  energy(sigma->0) =    -1969.82049914
 
 d Force =-0.2404574E-01[-0.151E+00, 0.103E+00]  d Energy =-0.2341893E-01-0.627E-03
 d Force = 0.2314599E+01[-0.833E+01, 0.130E+02]  d Ewald  = 0.2315691E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0982: real time    0.2861


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0188: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.764379  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.395179 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4419: real time   10.9431
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   14.0525: real time    3.5169
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  668.1498: real time  170.1253


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8384: real time    0.2117
    SETDIJ:  cpu time    1.1347: real time    0.2845
     EDDAV:  cpu time  140.8828: real time   35.6131
       DOS:  cpu time    0.7607: real time    0.2259
    CHARGE:  cpu time    1.7480: real time    0.4394
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  145.4142: real time   36.7870

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.5774599E-01  (-0.2531997E-01)
 number of electron    3071.9999152 magnetization 
 augmentation part      927.8421060 magnetization 

  free energy =  -0.196970668084E+04  energy without entropy=  -0.196988717832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3976: real time    0.1062
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  127.0503: real time   32.0999
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6185: real time    0.4047
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.5576: real time   32.7337

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2455698E-01  (-0.2500876E-01)
 number of electron    3071.9999152 magnetization 
 augmentation part      927.8334751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4523
  2.0948  1.2775  1.1937  1.1937  0.7974  0.7387  0.7387  0.7060  0.7060  0.5289
  0.5289  0.4825  0.0869  0.0869  0.3299  0.1246  0.1376  0.2917  0.2917  0.1524
  0.1654  0.2647  0.2647  0.2550  0.2550  0.1805  0.1874  0.2407  0.2407  0.2320
  0.2025  0.2106  0.2106  0.2196  0.2140

  free energy =  -0.196973123782E+04  energy without entropy=  -0.196991180383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1060
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  137.3073: real time   34.6705
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6441: real time    0.4111
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  139.8258: real time   35.3048

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1961808E-03  (-0.6813410E-03)
 number of electron    3071.9999152 magnetization 
 augmentation part      927.8352532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4554
  2.1020  1.2784  1.2043  1.2043  0.7629  0.7629  0.7991  0.7198  0.7198  0.6963
  0.5973  0.4885  0.0861  0.0861  0.3455  0.1191  0.2992  0.2992  0.1373  0.2655
  0.2655  0.1525  0.1604  0.2505  0.2505  0.1786  0.1874  0.2417  0.2417  0.2318
  0.2001  0.2023  0.2128  0.2128  0.2155  0.2155

  free energy =  -0.196973143400E+04  energy without entropy=  -0.196991169825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1043
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time  119.1447: real time   30.1202
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6052: real time    0.4036
    MIXING:  cpu time    0.1468: real time    0.0357
    --------------------------------------------
      LOOP:  cpu time  121.6378: real time   30.7496

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1301756E-05  (-0.1072512E-03)
 number of electron    3071.9999152 magnetization 
 augmentation part      927.8345766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4532
  2.1071  1.2893  1.2073  1.2073  0.8393  0.8393  0.7689  0.7282  0.7282  0.6521
  0.6521  0.4865  0.0852  0.0867  0.3312  0.1101  0.3043  0.3043  0.1343  0.2650
  0.2650  0.2455  0.2455  0.1475  0.1552  0.1739  0.2520  0.2485  0.2363  0.2363
  0.1869  0.1990  0.2128  0.2128  0.2031  0.2077  0.2132

  free energy =  -0.196973143270E+04  energy without entropy=  -0.196991180872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4074: real time    0.1085
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time   82.8396: real time   21.0303
       DOS:  cpu time    0.0175: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   83.5912: real time   21.2251

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.6700633E-04  (-0.2971327E-04)
 number of electron    3071.9999152 magnetization 
 augmentation part      927.8345766 magnetization 

  free energy =  -0.196973136570E+04  energy without entropy=  -0.196991166514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5932: real time    0.3983
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6457: real time    2.1616
    FORCOR:  cpu time    1.0462: real time    0.2622
    FORHAR:  cpu time    0.6109: real time    0.1532
    MIXING:  cpu time    0.1289: real time    0.0322
    OFIELD:  cpu time    0.0040: real time    0.0013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.73136570 eV

  energy  without entropy=    -1969.91166514  energy(sigma->0) =    -1969.79146551
 
 d Force =-0.3354490E-01[-0.161E+00, 0.937E-01]  d Energy =-0.3301351E-01-0.531E-03
 d Force = 0.2928026E+01[-0.772E+01, 0.136E+02]  d Ewald  = 0.2928852E+01-0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2466: real time    0.6009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0100

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.731366  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.362165 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.9623: real time   11.1593
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   13.8371: real time    3.4601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  687.7996: real time  175.4750


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3879: real time    0.0995
    SETDIJ:  cpu time    1.1557: real time    0.2891
     EDDAV:  cpu time  141.9441: real time   35.9271
       DOS:  cpu time    0.5470: real time    0.1385
    CHARGE:  cpu time    1.6701: real time    0.4160
    MIXING:  cpu time    0.0469: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  145.7541: real time   36.8825

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.6834579E-01  (-0.2701252E-01)
 number of electron    3071.9998652 magnetization 
 augmentation part      927.8568650 magnetization 

  free energy =  -0.196966308691E+04  energy without entropy=  -0.196985588357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4069: real time    0.1074
    SETDIJ:  cpu time    0.3538: real time    0.0908
     EDDAV:  cpu time  129.1593: real time   32.6242
       DOS:  cpu time    0.0217: real time    0.0059
    CHARGE:  cpu time    1.6332: real time    0.4085
    MIXING:  cpu time    0.1423: real time    0.0360
    --------------------------------------------
      LOOP:  cpu time  131.7264: real time   33.2759

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2614644E-01  (-0.2630887E-01)
 number of electron    3071.9998652 magnetization 
 augmentation part      927.8513984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4587
  2.1082  1.3098  1.2120  1.2120  0.9862  0.9862  0.8145  0.7197  0.7197  0.6931
  0.6322  0.4666  0.4666  0.3986  0.0863  0.0863  0.0966  0.2955  0.2955  0.2971
  0.1314  0.2791  0.1474  0.1543  0.2509  0.2509  0.2561  0.1740  0.1863  0.2406
  0.2383  0.2341  0.2179  0.2179  0.1959  0.1982  0.2076  0.2076  0.2183

  free energy =  -0.196968923335E+04  energy without entropy=  -0.196988232899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.9047: real time    0.2667
    SETDIJ:  cpu time    0.3296: real time    0.0829
     EDDAV:  cpu time  132.7905: real time   33.5383
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6270: real time    0.4068
    MIXING:  cpu time    0.1487: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  135.8084: real time   34.3331

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.1613866E-03  (-0.8415232E-03)
 number of electron    3071.9998652 magnetization 
 augmentation part      927.8512928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4554
  2.0174  1.1805  1.1247  1.1247  1.0424  1.0424  0.7709  0.5880  0.5880  0.4950
  0.4950  0.4523  0.4523  0.0911  0.0911  0.3143  0.3143  0.1273  0.2764  0.2764
  0.1450  0.1569  0.1622  0.2549  0.2549  0.2431  0.1820  0.1840  0.2263  0.2263
  0.1979  0.2125  0.2125  0.2082  0.2082

  free energy =  -0.196968907196E+04  energy without entropy=  -0.196988172781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4027: real time    0.1052
    SETDIJ:  cpu time    0.3335: real time    0.0842
     EDDAV:  cpu time  119.0517: real time   30.0969
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6338: real time    0.4075
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  121.5619: real time   30.7291

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.4849402E-04  (-0.1203011E-03)
 number of electron    3071.9998652 magnetization 
 augmentation part      927.8505375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4521
  2.0205  1.1879  1.1256  1.1256  1.0503  1.0503  0.7730  0.6078  0.6078  0.5012
  0.5012  0.4597  0.4597  0.0911  0.0911  0.3001  0.3001  0.3069  0.1212  0.1276
  0.2783  0.2783  0.1517  0.1627  0.2504  0.2504  0.1793  0.1833  0.2370  0.2258
  0.2258  0.1975  0.2056  0.2073  0.2194  0.2149

  free energy =  -0.196968912046E+04  energy without entropy=  -0.196988198904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4041: real time    0.1055
    SETDIJ:  cpu time    0.3297: real time    0.0829
     EDDAV:  cpu time   84.0883: real time   21.3468
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   84.8379: real time   21.5392

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5610997E-04  (-0.3352241E-04)
 number of electron    3071.9998652 magnetization 
 augmentation part      927.8505375 magnetization 

  free energy =  -0.196968906435E+04  energy without entropy=  -0.196988186914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6123: real time    0.4031
    FORLOC:  cpu time    0.5481: real time    0.1370
    FORNL :  cpu time    8.6201: real time    2.1561
    FORCOR:  cpu time    1.0485: real time    0.2618
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1248: real time    0.0312
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.68906435 eV

  energy  without entropy=    -1969.88186914  energy(sigma->0) =    -1969.75333261
 
 d Force =-0.4229048E-01[-0.169E+00, 0.843E-01]  d Energy =-0.4230135E-01 0.109E-04
 d Force = 0.3531386E+01[-0.711E+01, 0.142E+02]  d Ewald  = 0.3531898E+01-0.512E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0957: real time    0.2854


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0145: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.689064  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.319864 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5158: real time   10.9188
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.9696: real time    3.4939
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  686.7811: real time  174.8499


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8115: real time    0.2050
    SETDIJ:  cpu time    1.1232: real time    0.2809
     EDDAV:  cpu time  138.9436: real time   35.1188
       DOS:  cpu time    0.4538: real time    0.1136
    CHARGE:  cpu time    1.5855: real time    0.3965
    MIXING:  cpu time    0.0463: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  142.9662: real time   36.1270

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.7444222E-01  (-0.2279221E-01)
 number of electron    3071.9998390 magnetization 
 augmentation part      927.8607330 magnetization 

  free energy =  -0.196961467824E+04  energy without entropy=  -0.196982001010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4248: real time    0.1131
    SETDIJ:  cpu time    0.3348: real time    0.0844
     EDDAV:  cpu time  125.3391: real time   31.6696
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6271: real time    0.4068
    MIXING:  cpu time    0.1338: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  127.8761: real time   32.3117

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2354408E-01  (-0.2410915E-01)
 number of electron    3071.9998390 magnetization 
 augmentation part      927.8641365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4598
  2.0399  1.1324  1.1324  1.1837  1.1221  1.1221  0.8128  0.6876  0.6876  0.5473
  0.5473  0.4974  0.4974  0.3984  0.3263  0.3263  0.0906  0.0906  0.1202  0.3076
  0.1335  0.1521  0.1624  0.2628  0.2628  0.2651  0.1768  0.2514  0.1859  0.1975
  0.2009  0.2333  0.2333  0.2111  0.2111  0.2177  0.2224  0.2224

  free energy =  -0.196963822232E+04  energy without entropy=  -0.196984402962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4124: real time    0.1083
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  126.9735: real time   32.0780
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6295: real time    0.4075
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  129.4963: real time   32.7143

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7700478E-04  (-0.7847925E-03)
 number of electron    3071.9998390 magnetization 
 augmentation part      927.8651991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4632
  2.0592  1.1752  1.1752  1.1672  1.1672  1.1045  0.8031  0.7010  0.7010  0.6509
  0.5055  0.5055  0.5097  0.4550  0.3680  0.3362  0.3362  0.0904  0.0904  0.1231
  0.1323  0.2681  0.2681  0.1516  0.1604  0.2679  0.1764  0.2540  0.1859  0.2373
  0.2373  0.1962  0.1991  0.2071  0.2133  0.2133  0.2244  0.2244  0.2233

  free energy =  -0.196963814531E+04  energy without entropy=  -0.196984375041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4345: real time    0.1166
    SETDIJ:  cpu time    0.3329: real time    0.0830
     EDDAV:  cpu time  127.3586: real time   32.1743
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6200: real time    0.4051
    MIXING:  cpu time    0.1517: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time  129.9196: real time   32.8229

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1497794E-04  (-0.1096435E-03)
 number of electron    3071.9998390 magnetization 
 augmentation part      927.8679363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4489
  1.8141  1.1453  1.1453  1.0404  1.0404  0.8223  0.6869  0.6869  0.5895  0.5895
  0.5002  0.5002  0.3748  0.3748  0.3428  0.0879  0.2986  0.2986  0.1199  0.1339
  0.1339  0.2798  0.1543  0.2488  0.1819  0.1831  0.1907  0.2326  0.2326  0.2003
  0.2056  0.2231  0.2231  0.2116  0.2163

  free energy =  -0.196963816029E+04  energy without entropy=  -0.196984364082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5841: real time    0.1626
    SETDIJ:  cpu time    0.3443: real time    0.0874
     EDDAV:  cpu time   82.8030: real time   21.0227
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.7453: real time   21.2760

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1378503E-04  (-0.3198232E-04)
 number of electron    3071.9998390 magnetization 
 augmentation part      927.8679363 magnetization 

  free energy =  -0.196963814650E+04  energy without entropy=  -0.196984390093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6109: real time    0.4028
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.6410: real time    2.1624
    FORCOR:  cpu time    1.0397: real time    0.2621
    FORHAR:  cpu time    0.6166: real time    0.1518
    MIXING:  cpu time    0.1215: real time    0.0304
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.63814650 eV

  energy  without entropy=    -1969.84390093  energy(sigma->0) =    -1969.70673131
 
 d Force =-0.5086918E-01[-0.178E+00, 0.766E-01]  d Energy =-0.5091784E-01 0.487E-04
 d Force = 0.4142010E+01[-0.649E+01, 0.148E+02]  d Ewald  = 0.4142146E+01-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0733: real time    0.2781


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0229: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.638147  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.268946 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5265: real time   10.9875
    FEWALD:  cpu time    0.1494: real time    0.0380
    ORTHCH:  cpu time   13.7378: real time    3.4357
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  681.3351: real time  173.4645


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1492: real time    0.2898
    SETDIJ:  cpu time    1.3803: real time    0.3458
     EDDAV:  cpu time  130.4214: real time   32.9386
       DOS:  cpu time    0.6924: real time    0.1732
    CHARGE:  cpu time    1.5612: real time    0.3906
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  135.2525: real time   34.1501

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7995887E-01  (-0.2076232E-01)
 number of electron    3071.9998513 magnetization 
 augmentation part      927.8872910 magnetization 

  free energy =  -0.196955820142E+04  energy without entropy=  -0.196977645501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5891: real time    0.1610
    SETDIJ:  cpu time    0.3349: real time    0.0845
     EDDAV:  cpu time  127.3517: real time   32.1741
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6397: real time    0.4100
    MIXING:  cpu time    0.1292: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  130.0624: real time   32.8666

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2199179E-01  (-0.2233138E-01)
 number of electron    3071.9998513 magnetization 
 augmentation part      927.8856330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4426
  1.8173  1.1574  1.1574  1.0453  1.0453  0.8201  0.6891  0.6891  0.5471  0.5471
  0.5699  0.5699  0.4201  0.4201  0.0876  0.3348  0.3091  0.3091  0.1161  0.1256
  0.1330  0.2804  0.2699  0.1558  0.1631  0.2451  0.2451  0.1812  0.1884  0.2379
  0.2001  0.2236  0.2236  0.2189  0.2100  0.2100  0.2115

  free energy =  -0.196958019320E+04  energy without entropy=  -0.196979828588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5734: real time    0.1559
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  125.8790: real time   31.8025
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6126: real time    0.4032
    MIXING:  cpu time    0.1317: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  128.5409: real time   32.4806

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3283698E-04  (-0.6242088E-03)
 number of electron    3071.9998513 magnetization 
 augmentation part      927.8853825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4487
  1.8207  1.1897  1.1897  1.0536  1.0536  0.8439  0.7025  0.7025  0.6946  0.6946
  0.5382  0.5382  0.4521  0.4521  0.0856  0.3164  0.3164  0.3046  0.3046  0.1156
  0.1272  0.1332  0.2838  0.1564  0.1652  0.2508  0.2508  0.1779  0.1895  0.1958
  0.1958  0.2378  0.2266  0.2266  0.2292  0.2102  0.2102  0.2163

  free energy =  -0.196958016037E+04  energy without entropy=  -0.196979851246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4164: real time    0.1095
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  118.0980: real time   29.8601
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  118.8586: real time   30.0559

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1329230E-05  (-0.9887654E-04)
 number of electron    3071.9998513 magnetization 
 augmentation part      927.8853825 magnetization 

  free energy =  -0.196958016170E+04  energy without entropy=  -0.196979834874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6159: real time    0.4040
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6231: real time    2.1583
    FORCOR:  cpu time    1.0666: real time    0.2655
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1341: real time    0.0335
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.58016170 eV

  energy  without entropy=    -1969.79834874  energy(sigma->0) =    -1969.65289071
 
 d Force =-0.5905066E-01[-0.186E+00, 0.679E-01]  d Energy =-0.5798481E-01-0.107E-02
 d Force = 0.4777195E+01[-0.585E+01, 0.154E+02]  d Ewald  = 0.4777040E+01 0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0838: real time    0.2817


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.580162  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.210961 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3196: real time   10.8971
    FEWALD:  cpu time    0.1570: real time    0.0402
    ORTHCH:  cpu time   14.0068: real time    3.5026
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  579.4116: real time  147.5686


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8043: real time    0.2520
    SETDIJ:  cpu time    0.8009: real time    0.1995
     EDDAV:  cpu time  131.3554: real time   33.2233
       DOS:  cpu time    0.0028: real time    0.0032
    CHARGE:  cpu time    1.5618: real time    0.3927
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  134.5749: real time   34.0831

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8390051E-01  (-0.1964784E-01)
 number of electron    3071.9998954 magnetization 
 augmentation part      927.9060065 magnetization 

  free energy =  -0.196949625986E+04  energy without entropy=  -0.196972612270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5129: real time    0.1410
    SETDIJ:  cpu time    0.3291: real time    0.0826
     EDDAV:  cpu time  125.8542: real time   31.8046
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6353: real time    0.4091
    MIXING:  cpu time    0.1524: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time  128.5011: real time   32.4799

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2044026E-01  (-0.2057523E-01)
 number of electron    3071.9998955 magnetization 
 augmentation part      927.9044260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4249
  1.2257  1.1340  1.1340  0.9145  0.9145  0.7706  0.7706  0.6108  0.6108  0.6127
  0.4743  0.4743  0.3972  0.3193  0.3193  0.1180  0.3150  0.1328  0.1346  0.1572
  0.2636  0.2636  0.2509  0.2509  0.1706  0.1742  0.1868  0.1946  0.2404  0.2111
  0.2269  0.2269  0.2309  0.2202  0.2202

  free energy =  -0.196951670013E+04  energy without entropy=  -0.196974640907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4051: real time    0.1080
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  120.0896: real time   30.3534
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6196: real time    0.4049
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  122.5806: real time   30.9832

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3426409E-03  (-0.8601135E-03)
 number of electron    3071.9998954 magnetization 
 augmentation part      927.9024903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4279
  1.2256  1.1452  1.1452  0.9148  0.9148  0.7857  0.7857  0.6313  0.6313  0.6061
  0.5403  0.5403  0.4176  0.3768  0.3177  0.3177  0.1133  0.1240  0.1346  0.2803
  0.2803  0.1554  0.1592  0.2613  0.2613  0.1740  0.1862  0.1937  0.2399  0.2092
  0.2092  0.2325  0.2273  0.2273  0.2199  0.2199

  free energy =  -0.196951635748E+04  energy without entropy=  -0.196974599938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3968: real time    0.1048
    SETDIJ:  cpu time    0.3691: real time    0.0960
     EDDAV:  cpu time  121.8871: real time   30.8103
       DOS:  cpu time    0.0163: real time    0.0041
    CHARGE:  cpu time    1.6307: real time    0.4077
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  124.4272: real time   31.4548

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.9991811E-05  (-0.1623016E-03)
 number of electron    3071.9998954 magnetization 
 augmentation part      927.9045805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4269
  1.2142  1.1577  1.1577  0.9140  0.9140  0.8027  0.8027  0.6506  0.6506  0.5963
  0.5963  0.5123  0.5123  0.3945  0.0988  0.3160  0.3160  0.1217  0.1338  0.2897
  0.2720  0.2628  0.2628  0.1568  0.1596  0.1751  0.1751  0.1865  0.1935  0.2443
  0.2066  0.2145  0.2286  0.2286  0.2318  0.2263  0.2205

  free energy =  -0.196951636748E+04  energy without entropy=  -0.196974600026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4011: real time    0.1045
    SETDIJ:  cpu time    0.3374: real time    0.0853
     EDDAV:  cpu time   84.6915: real time   21.4973
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   85.4468: real time   21.6913

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.6560393E-04  (-0.6062997E-04)
 number of electron    3071.9998954 magnetization 
 augmentation part      927.9045805 magnetization 

  free energy =  -0.196951630187E+04  energy without entropy=  -0.196974569647E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6183: real time    0.4047
    FORLOC:  cpu time    0.5514: real time    0.1379
    FORNL :  cpu time    8.6628: real time    2.1671
    FORCOR:  cpu time    1.0511: real time    0.2624
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1302: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.51630187 eV

  energy  without entropy=    -1969.74569647  energy(sigma->0) =    -1969.59276674
 
 d Force =-0.6428657E-01[-0.190E+00, 0.612E-01]  d Energy =-0.6385982E-01-0.427E-03
 d Force = 0.5437813E+01[-0.518E+01, 0.161E+02]  d Ewald  = 0.5437408E+01 0.405E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0670: real time    0.2756


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0254: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.516302  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.147102 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3198: real time   10.9324
    FEWALD:  cpu time    0.1511: real time    0.0383
    ORTHCH:  cpu time   14.0034: real time    3.5008
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  662.5476: real time  168.8342


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7173: real time    0.1817
    SETDIJ:  cpu time    1.6069: real time    0.4291
     EDDAV:  cpu time  138.4250: real time   34.9755
       DOS:  cpu time    0.4059: real time    0.1143
    CHARGE:  cpu time    1.5627: real time    0.3929
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  142.7677: real time   36.1063

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.9026133E-01  (-0.2245721E-01)
 number of electron    3071.9999457 magnetization 
 augmentation part      927.9293476 magnetization 

  free energy =  -0.196942610614E+04  energy without entropy=  -0.196966531023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4943: real time    0.1358
    SETDIJ:  cpu time    0.3338: real time    0.0842
     EDDAV:  cpu time  126.9595: real time   32.0748
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6253: real time    0.4064
    MIXING:  cpu time    0.1351: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  129.5646: real time   32.7391

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2372464E-01  (-0.2380879E-01)
 number of electron    3071.9999457 magnetization 
 augmentation part      927.9248897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4216
  1.2644  1.1597  1.1597  0.9198  0.9198  0.8146  0.8146  0.6355  0.6355  0.6553
  0.6553  0.5939  0.3899  0.3899  0.3778  0.0810  0.3236  0.3236  0.1177  0.2658
  0.2658  0.1333  0.1430  0.2705  0.1597  0.1722  0.1863  0.1895  0.1933  0.1933
  0.2442  0.2442  0.2355  0.2254  0.2254  0.2120  0.2158  0.2158  0.2209

  free energy =  -0.196944983078E+04  energy without entropy=  -0.196968828454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4108: real time    0.1075
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  124.7346: real time   31.5160
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6422: real time    0.4101
    MIXING:  cpu time    0.1511: real time    0.0379
    --------------------------------------------
      LOOP:  cpu time  127.2817: real time   32.1578

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5922837E-03  (-0.1021146E-02)
 number of electron    3071.9999457 magnetization 
 augmentation part      927.9245015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4054
  1.0788  1.0302  1.0302  0.7469  0.7469  0.7776  0.7776  0.7521  0.5699  0.5699
  0.5827  0.4234  0.3727  0.3727  0.0853  0.3159  0.3159  0.1176  0.1393  0.1485
  0.2686  0.2485  0.2485  0.1688  0.1919  0.1919  0.1824  0.1870  0.2420  0.2271
  0.2271  0.2055  0.2055  0.2220  0.2176

  free energy =  -0.196944923849E+04  energy without entropy=  -0.196968842317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4088: real time    0.1068
    SETDIJ:  cpu time    0.3473: real time    0.0887
     EDDAV:  cpu time  125.8083: real time   31.7894
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6227: real time    0.4057
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.3285: real time   32.4261

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1030661E-03  (-0.1584244E-03)
 number of electron    3071.9999456 magnetization 
 augmentation part      927.9239344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4032
  1.0883  1.0253  1.0253  0.7653  0.7653  0.7844  0.7844  0.5950  0.5950  0.6635
  0.6635  0.4205  0.0841  0.3475  0.3475  0.3520  0.3131  0.3131  0.1173  0.1383
  0.1464  0.2388  0.2388  0.1690  0.1767  0.1849  0.1902  0.1902  0.2474  0.2370
  0.2305  0.2305  0.2058  0.2005  0.2224  0.2177

  free energy =  -0.196944934156E+04  energy without entropy=  -0.196968874558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4260: real time    0.1136
    SETDIJ:  cpu time    0.3244: real time    0.0812
     EDDAV:  cpu time   92.6097: real time   23.4838
       DOS:  cpu time    0.0183: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   93.3783: real time   23.6833

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.7752003E-04  (-0.5382271E-04)
 number of electron    3071.9999456 magnetization 
 augmentation part      927.9239344 magnetization 

  free energy =  -0.196944926404E+04  energy without entropy=  -0.196968826984E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6166: real time    0.4061
    FORLOC:  cpu time    0.5604: real time    0.1383
    FORNL :  cpu time    8.6459: real time    2.1625
    FORCOR:  cpu time    1.0479: real time    0.2617
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1250: real time    0.0313
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.44926404 eV

  energy  without entropy=    -1969.68826984  energy(sigma->0) =    -1969.52893264
 
 d Force =-0.6728069E-01[-0.193E+00, 0.588E-01]  d Energy =-0.6703783E-01-0.243E-03
 d Force = 0.6126941E+01[-0.448E+01, 0.167E+02]  d Ewald  = 0.6126310E+01 0.631E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0414: real time    0.2675


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0386: real time    0.0132

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.449264  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.080064 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4837: real time   10.9050
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   13.6901: real time    3.4237
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  688.3104: real time  175.1738


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3581: real time    0.3416
    SETDIJ:  cpu time    0.7008: real time    0.1758
     EDDAV:  cpu time  139.0378: real time   35.0974
       DOS:  cpu time    0.7325: real time    0.1976
    CHARGE:  cpu time    1.6467: real time    0.4140
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  143.5248: real time   36.2387

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.9205962E-01  (-0.2409011E-01)
 number of electron    3071.9999934 magnetization 
 augmentation part      927.9413402 magnetization 

  free energy =  -0.196935728194E+04  energy without entropy=  -0.196960348565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4191: real time    0.1103
    SETDIJ:  cpu time    0.3362: real time    0.0850
     EDDAV:  cpu time  127.3997: real time   32.1850
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6207: real time    0.4053
    MIXING:  cpu time    0.1356: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  129.9285: real time   32.8239

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2432720E-01  (-0.2444374E-01)
 number of electron    3071.9999934 magnetization 
 augmentation part      927.9428179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4037
  1.0054  1.0054  0.9645  0.9645  0.8588  0.8588  0.7360  0.7360  0.7462  0.5310
  0.5310  0.4211  0.4211  0.3997  0.3997  0.0930  0.3140  0.3140  0.1125  0.1262
  0.1447  0.2740  0.2521  0.2521  0.1761  0.1761  0.1694  0.2426  0.2426  0.2299
  0.2299  0.1813  0.1843  0.2234  0.2184  0.2072  0.1941  0.2016

  free energy =  -0.196938160914E+04  energy without entropy=  -0.196962778124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4045: real time    0.1056
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  123.1049: real time   31.1080
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6252: real time    0.4064
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  125.6140: real time   31.7402

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5965504E-03  (-0.1037133E-02)
 number of electron    3071.9999933 magnetization 
 augmentation part      927.9397465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4079
  1.0002  1.0002  0.9652  0.9652  0.8989  0.8989  0.7349  0.7349  0.7525  0.6256
  0.5225  0.5225  0.4152  0.4152  0.4411  0.0868  0.3129  0.3129  0.1109  0.3056
  0.1258  0.1396  0.1578  0.2692  0.2574  0.2574  0.1883  0.1883  0.1774  0.1831
  0.1831  0.1943  0.2337  0.2337  0.2281  0.2281  0.2062  0.2218  0.2126

  free energy =  -0.196938101259E+04  energy without entropy=  -0.196962713606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4245: real time    0.1124
    SETDIJ:  cpu time    0.3260: real time    0.0817
     EDDAV:  cpu time  130.4255: real time   32.9421
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6308: real time    0.4078
    MIXING:  cpu time    0.1483: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  132.9750: real time   33.5863

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.5634973E-04  (-0.1373252E-03)
 number of electron    3071.9999933 magnetization 
 augmentation part      927.9419722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3913
  0.9551  0.9551  0.9319  0.8729  0.8729  0.7219  0.7219  0.6400  0.6400  0.4626
  0.4626  0.4418  0.3678  0.3678  0.0926  0.3157  0.1133  0.2936  0.1324  0.1457
  0.2601  0.2601  0.2121  0.2121  0.1640  0.1733  0.1835  0.2368  0.2335  0.2182
  0.2182  0.2226  0.2002  0.2002  0.1947

  free energy =  -0.196938106894E+04  energy without entropy=  -0.196962733126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4016: real time    0.1062
    SETDIJ:  cpu time    0.3316: real time    0.0836
     EDDAV:  cpu time   84.2197: real time   21.3776
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   84.9674: real time   21.5708

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1729443E-04  (-0.2903831E-04)
 number of electron    3071.9999933 magnetization 
 augmentation part      927.9419722 magnetization 

  free energy =  -0.196938105165E+04  energy without entropy=  -0.196962728687E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6092: real time    0.4023
    FORLOC:  cpu time    0.5505: real time    0.1376
    FORNL :  cpu time    8.6461: real time    2.1625
    FORCOR:  cpu time    1.0459: real time    0.2615
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1125: real time    0.0304
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.38105165 eV

  energy  without entropy=    -1969.62728687  energy(sigma->0) =    -1969.46313005
 
 d Force =-0.6853969E-01[-0.193E+00, 0.563E-01]  d Energy =-0.6821239E-01-0.327E-03
 d Force = 0.6838182E+01[-0.376E+01, 0.174E+02]  d Ewald  = 0.6837475E+01 0.707E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0976: real time    0.2842


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.381052  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.011851 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4744: real time   10.9379
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   14.0055: real time    3.5031
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  683.8203: real time  174.0122


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1688: real time    0.2944
    SETDIJ:  cpu time    1.3025: real time    0.3260
     EDDAV:  cpu time  133.9051: real time   33.8191
       DOS:  cpu time    0.6281: real time    0.1572
    CHARGE:  cpu time    1.5772: real time    0.3944
    MIXING:  cpu time    0.0465: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  138.6309: real time   35.0035

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.8899139E-01  (-0.2253672E-01)
 number of electron    3072.0000430 magnetization 
 augmentation part      927.9632266 magnetization 

  free energy =  -0.196929207755E+04  energy without entropy=  -0.196954199103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1067
    SETDIJ:  cpu time    0.3305: real time    0.0830
     EDDAV:  cpu time  127.2189: real time   32.1399
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6187: real time    0.4047
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.7192: real time   32.7707

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2180827E-01  (-0.2218074E-01)
 number of electron    3072.0000430 magnetization 
 augmentation part      927.9549527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3939
  0.9797  0.9797  0.9711  0.8959  0.8959  0.7552  0.7552  0.6606  0.6606  0.4408
  0.4408  0.4478  0.4084  0.4084  0.3583  0.3583  0.0900  0.1169  0.1292  0.1431
  0.1597  0.2231  0.2231  0.1728  0.1756  0.2602  0.2602  0.2491  0.2491  0.1894
  0.1937  0.2026  0.2381  0.2137  0.2167  0.2254  0.2254

  free energy =  -0.196931388582E+04  energy without entropy=  -0.196956447294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3940: real time    0.1021
    SETDIJ:  cpu time    0.3354: real time    0.0848
     EDDAV:  cpu time  132.8827: real time   33.5538
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6313: real time    0.4079
    MIXING:  cpu time    0.1336: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  135.3942: real time   34.1864

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.1221401E-03  (-0.7120486E-03)
 number of electron    3072.0000430 magnetization 
 augmentation part      927.9560440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4036
  1.0681  1.0681  0.9708  0.9325  0.9325  0.7659  0.7659  0.7005  0.7005  0.4763
  0.4763  0.4807  0.4021  0.4021  0.3658  0.3658  0.0901  0.3420  0.1144  0.1285
  0.1397  0.2261  0.2261  0.1581  0.2573  0.2573  0.2554  0.1742  0.1767  0.2388
  0.2266  0.2266  0.2247  0.1880  0.1914  0.2143  0.2072  0.2010

  free energy =  -0.196931376368E+04  energy without entropy=  -0.196956391628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4094: real time    0.1105
    SETDIJ:  cpu time    0.3269: real time    0.0820
     EDDAV:  cpu time  119.1861: real time   30.1304
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.9395: real time   30.3272

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.4376326E-04  (-0.8950034E-04)
 number of electron    3072.0000430 magnetization 
 augmentation part      927.9560440 magnetization 

  free energy =  -0.196931380744E+04  energy without entropy=  -0.196956396123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6004: real time    0.4002
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6614: real time    2.1657
    FORCOR:  cpu time    1.0445: real time    0.2614
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1354: real time    0.0339
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.31380744 eV

  energy  without entropy=    -1969.56396123  energy(sigma->0) =    -1969.39719203
 
 d Force =-0.6744746E-01[-0.192E+00, 0.575E-01]  d Energy =-0.6724421E-01-0.203E-03
 d Force = 0.7564428E+01[-0.302E+01, 0.182E+02]  d Ewald  = 0.7563713E+01 0.714E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0822: real time    0.2804


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0309: real time    0.0122

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.313807  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.944607 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3896: real time   10.9259
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   13.9832: real time    3.4979
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  590.6957: real time  150.3990


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7522: real time    0.1946
    SETDIJ:  cpu time    1.4261: real time    0.3572
     EDDAV:  cpu time  132.4478: real time   33.5196
       DOS:  cpu time    0.2978: real time    0.1068
    CHARGE:  cpu time    1.5624: real time    0.3930
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  136.5369: real time   34.5839

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.8400248E-01  (-0.2202804E-01)
 number of electron    3072.0000776 magnetization 
 augmentation part      927.9659233 magnetization 

  free energy =  -0.196922976119E+04  energy without entropy=  -0.196948086469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1075
    SETDIJ:  cpu time    0.3368: real time    0.0852
     EDDAV:  cpu time  125.3600: real time   31.6724
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  127.8950: real time   32.3124

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2144537E-01  (-0.2139617E-01)
 number of electron    3072.0000776 magnetization 
 augmentation part      927.9677679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3978
  1.0956  1.0956  0.9640  0.9640  0.7454  0.7454  0.7086  0.5882  0.5882  0.5549
  0.3555  0.3555  0.3732  0.3732  0.3435  0.3435  0.0923  0.1188  0.1309  0.1378
  0.2774  0.2451  0.2451  0.1626  0.2388  0.2388  0.2376  0.2269  0.1722  0.2194
  0.2069  0.2069  0.1990  0.1862  0.1862

  free energy =  -0.196925120657E+04  energy without entropy=  -0.196950211732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1057
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  124.5455: real time   31.4663
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6358: real time    0.4090
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  127.0472: real time   32.0980

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7085653E-03  (-0.1068163E-02)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.9673127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4024
  1.0956  1.0956  0.9614  0.9614  0.7434  0.7434  0.6922  0.6922  0.6824  0.5693
  0.4398  0.4398  0.3738  0.3738  0.3416  0.3416  0.0923  0.1172  0.1276  0.1383
  0.2774  0.2583  0.2583  0.2240  0.2240  0.1685  0.1685  0.1816  0.1816  0.1968
  0.2009  0.2129  0.2340  0.2272  0.2272  0.2227

  free energy =  -0.196925049800E+04  energy without entropy=  -0.196950102456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4090: real time    0.1076
    SETDIJ:  cpu time    0.3279: real time    0.0825
     EDDAV:  cpu time  130.1580: real time   32.8755
       DOS:  cpu time    0.5377: real time   56.4865
    CHARGE:  cpu time    1.5451: real time    0.3888
    MIXING:  cpu time    0.1292: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  133.1090: real time   89.9742

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.2106908E-04  (-0.1748515E-03)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.9666163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4064
  1.0995  1.0995  0.9850  0.9850  0.8381  0.8381  0.7344  0.7344  0.5875  0.5875
  0.4782  0.4782  0.3715  0.3715  0.3465  0.3465  0.0923  0.1170  0.1243  0.1401
  0.2773  0.2594  0.2594  0.2227  0.2227  0.1702  0.1702  0.1804  0.1804  0.2405
  0.2286  0.2286  0.2270  0.2156  0.2011  0.2011  0.1960

  free energy =  -0.196925051907E+04  energy without entropy=  -0.196950128152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4022: real time    0.1050
    SETDIJ:  cpu time    0.3316: real time    0.0837
     EDDAV:  cpu time   90.9906: real time   23.0741
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   91.7392: real time   23.2664

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.6197474E-04  (-0.4741058E-04)
 number of electron    3072.0000775 magnetization 
 augmentation part      927.9666163 magnetization 

  free energy =  -0.196925045710E+04  energy without entropy=  -0.196950115550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6119: real time    0.4030
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6097: real time    2.1534
    FORCOR:  cpu time    1.0469: real time    0.2613
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1289: real time    0.0322
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.25045710 eV

  energy  without entropy=    -1969.50115550  energy(sigma->0) =    -1969.33402323
 
 d Force =-0.6386594E-01[-0.187E+00, 0.596E-01]  d Energy =-0.6335034E-01-0.516E-03
 d Force = 0.8287597E+01[-0.230E+01, 0.189E+02]  d Ewald  = 0.8286910E+01 0.687E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0933: real time    0.2843


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0202: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.250457  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.881257 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.7186: real time   10.9022
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9146: real time    3.4792
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  683.6063: real time  230.2984


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7156: real time    0.1811
    SETDIJ:  cpu time    1.0623: real time    0.2872
     EDDAV:  cpu time  125.4395: real time   31.6906
       DOS:  cpu time    0.4567: real time    0.1143
    CHARGE:  cpu time    1.5658: real time    0.3935
    MIXING:  cpu time    0.0477: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time  129.2882: real time   32.6800

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.7641292E-01  (-0.2025458E-01)
 number of electron    3072.0001019 magnetization 
 augmentation part      927.9741111 magnetization 

  free energy =  -0.196917410616E+04  energy without entropy=  -0.196942130669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4798: real time    0.1262
    SETDIJ:  cpu time    0.3334: real time    0.0828
     EDDAV:  cpu time  125.4665: real time   31.7060
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6420: real time    0.4107
    MIXING:  cpu time    0.1351: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  128.0768: real time   32.3642

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2058684E-01  (-0.2069031E-01)
 number of electron    3072.0001019 magnetization 
 augmentation part      927.9672653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4093
  1.1043  1.1043  1.0110  1.0110  0.8979  0.8979  0.7205  0.7205  0.6277  0.6277
  0.5425  0.5425  0.3803  0.3803  0.3531  0.3531  0.0901  0.1129  0.1129  0.3081
  0.3081  0.1380  0.2634  0.2634  0.2303  0.2303  0.1666  0.1666  0.1716  0.1779
  0.1943  0.1985  0.1985  0.2381  0.2294  0.2294  0.2169  0.2169  0.2242

  free energy =  -0.196919469299E+04  energy without entropy=  -0.196944264110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4044: real time    0.1055
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  121.4939: real time   30.7079
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6186: real time    0.4047
    MIXING:  cpu time    0.1501: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  124.0092: real time   31.3414

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4788424E-03  (-0.8688130E-03)
 number of electron    3072.0001019 magnetization 
 augmentation part      927.9657335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4092
  1.1168  1.1168  1.0013  1.0013  0.8334  0.8334  0.7704  0.6125  0.6125  0.4751
  0.4751  0.4861  0.3962  0.3409  0.0983  0.3011  0.1202  0.2832  0.2305  0.2305
  0.1439  0.1501  0.2457  0.2457  0.1759  0.1759  0.1754  0.1809  0.2347  0.1929
  0.2012  0.2245  0.2132  0.2132  0.2125

  free energy =  -0.196919421415E+04  energy without entropy=  -0.196944161915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4077: real time    0.1080
    SETDIJ:  cpu time    0.3314: real time    0.0834
     EDDAV:  cpu time  121.7180: real time   30.7646
       DOS:  cpu time    0.0194: real time    0.0051
    CHARGE:  cpu time    1.6318: real time    0.4080
    MIXING:  cpu time    0.1245: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  124.2328: real time   31.4003

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.8382235E-04  (-0.1361454E-03)
 number of electron    3072.0001019 magnetization 
 augmentation part      927.9659531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4064
  1.1202  1.1202  1.0329  1.0329  0.8372  0.8372  0.7706  0.6011  0.6011  0.4896
  0.4896  0.4803  0.3954  0.3388  0.0940  0.1176  0.2873  0.2873  0.1397  0.2553
  0.2553  0.2254  0.2254  0.1487  0.2382  0.2382  0.1757  0.1757  0.1755  0.1904
  0.1904  0.1928  0.2310  0.2068  0.2150  0.2184

  free energy =  -0.196919429797E+04  energy without entropy=  -0.196944200994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4031: real time    0.1077
    SETDIJ:  cpu time    0.3314: real time    0.0834
     EDDAV:  cpu time   88.0368: real time   22.3334
       DOS:  cpu time    0.0202: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   88.7933: real time   22.5305

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.7639045E-04  (-0.4331613E-04)
 number of electron    3072.0001019 magnetization 
 augmentation part      927.9659531 magnetization 

  free energy =  -0.196919422158E+04  energy without entropy=  -0.196944181157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6018: real time    0.4005
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6876: real time    2.1730
    FORCOR:  cpu time    1.0498: real time    0.2624
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.19422158 eV

  energy  without entropy=    -1969.44181157  energy(sigma->0) =    -1969.27675158
 
 d Force =-0.5660126E-01[-0.179E+00, 0.657E-01]  d Energy =-0.5623552E-01-0.366E-03
 d Force = 0.8997053E+01[-0.159E+01, 0.196E+02]  d Ewald  = 0.8996509E+01 0.545E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1753: real time    0.3115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0326: real time    0.0130

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.194222  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.825021 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3423: real time   11.0016
    FEWALD:  cpu time    0.1525: real time    0.0389
    ORTHCH:  cpu time   14.0013: real time    3.5018
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  661.6845: real time  168.5895


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0207: real time    0.2570
    SETDIJ:  cpu time    1.3961: real time    0.3492
     EDDAV:  cpu time  130.2462: real time   32.9375
       DOS:  cpu time    0.4235: real time    0.1060
    CHARGE:  cpu time    1.6570: real time    0.4144
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  134.7927: real time   34.0765

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6600212E-01  (-0.2046375E-01)
 number of electron    3072.0001256 magnetization 
 augmentation part      927.9584058 magnetization 

  free energy =  -0.196912829585E+04  energy without entropy=  -0.196936976701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4165: real time    0.1092
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  125.6542: real time   31.7496
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6069: real time    0.4050
    MIXING:  cpu time    0.1408: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  128.1601: real time   32.3827

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1989433E-01  (-0.2028355E-01)
 number of electron    3072.0001255 magnetization 
 augmentation part      927.9642227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4118
  1.1443  1.1443  1.0838  1.0838  0.8962  0.8962  0.7763  0.5703  0.5703  0.5746
  0.5746  0.4411  0.4411  0.3715  0.3715  0.0959  0.1175  0.3174  0.1442  0.1442
  0.2811  0.2331  0.2331  0.1731  0.1731  0.2430  0.2430  0.2445  0.1783  0.1907
  0.1907  0.1905  0.1987  0.2278  0.2278  0.2300  0.2174  0.2142

  free energy =  -0.196914819018E+04  energy without entropy=  -0.196939039721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4022: real time    0.1070
    SETDIJ:  cpu time    0.3346: real time    0.0845
     EDDAV:  cpu time  123.6049: real time   31.2400
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6329: real time    0.4080
    MIXING:  cpu time    0.1378: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  126.1301: real time   31.8782

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2392700E-03  (-0.7439024E-03)
 number of electron    3072.0001256 magnetization 
 augmentation part      927.9675858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4147
  1.1497  1.1497  1.1042  1.1042  0.9631  0.8278  0.8278  0.6898  0.5570  0.5570
  0.4810  0.4810  0.4260  0.4260  0.4348  0.0957  0.1183  0.3007  0.3007  0.2739
  0.2739  0.1462  0.1462  0.2183  0.2183  0.2458  0.2414  0.2414  0.1675  0.1835
  0.1835  0.1932  0.1932  0.1893  0.1918  0.2267  0.2132  0.2132  0.2184

  free energy =  -0.196914795091E+04  energy without entropy=  -0.196938926674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4108: real time    0.1074
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  121.5432: real time   30.7209
       DOS:  cpu time    0.0159: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time  122.2947: real time   30.9143

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3983726E-04  (-0.9916817E-04)
 number of electron    3072.0001256 magnetization 
 augmentation part      927.9675858 magnetization 

  free energy =  -0.196914799075E+04  energy without entropy=  -0.196938958534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6003: real time    0.4000
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6309: real time    2.1588
    FORCOR:  cpu time    1.0469: real time    0.2615
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1486: real time    0.0372
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.14799075 eV

  energy  without entropy=    -1969.38958534  energy(sigma->0) =    -1969.22852228
 
 d Force =-0.4717912E-01[-0.169E+00, 0.749E-01]  d Energy =-0.4623084E-01-0.948E-03
 d Force = 0.9659122E+01[-0.940E+00, 0.203E+02]  d Ewald  = 0.9658711E+01 0.411E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0810: real time    0.2802


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.147991  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.778791 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2331: real time   10.8933
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   14.0135: real time    3.5051
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  578.2703: real time  147.3350


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3847: real time    0.3548
    SETDIJ:  cpu time    1.3368: real time    0.3343
     EDDAV:  cpu time  129.0768: real time   32.6093
       DOS:  cpu time    0.7306: real time    0.1957
    CHARGE:  cpu time    1.5618: real time    0.3927
    MIXING:  cpu time    0.0457: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  134.1392: real time   33.8990

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5313431E-01  (-0.2087208E-01)
 number of electron    3072.0001337 magnetization 
 augmentation part      927.9805410 magnetization 

  free energy =  -0.196909481660E+04  energy without entropy=  -0.196932816889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4339: real time    0.1141
    SETDIJ:  cpu time    0.3508: real time    0.0898
     EDDAV:  cpu time  123.9190: real time   31.3121
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6274: real time    0.4069
    MIXING:  cpu time    0.1250: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  126.4730: real time   31.9586

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2242815E-01  (-0.2072052E-01)
 number of electron    3072.0001336 magnetization 
 augmentation part      927.9781894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3952
  1.1101  1.1101  1.0973  1.0973  0.7603  0.7603  0.6040  0.6040  0.4940  0.4940
  0.3942  0.3942  0.3716  0.3716  0.3183  0.3183  0.1020  0.1108  0.1509  0.2668
  0.1690  0.1690  0.1765  0.1765  0.2373  0.2373  0.2175  0.2175  0.2442  0.1926
  0.1926  0.2104  0.2104  0.2096  0.2187  0.2187

  free energy =  -0.196911724475E+04  energy without entropy=  -0.196934930766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3979: real time    0.1065
    SETDIJ:  cpu time    0.3295: real time    0.0828
     EDDAV:  cpu time  125.1300: real time   31.6167
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6427: real time    0.4109
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  127.6454: real time   32.2532

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3685304E-02  (-0.2532780E-02)
 number of electron    3072.0001337 magnetization 
 augmentation part      927.9749471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3949
  1.1157  1.1157  1.0945  1.0945  0.7606  0.7606  0.6394  0.6394  0.4090  0.4090
  0.4419  0.4419  0.4346  0.4087  0.3694  0.0958  0.1026  0.3098  0.2628  0.2628
  0.2436  0.2436  0.2475  0.1520  0.2137  0.2137  0.1575  0.1629  0.2146  0.2146
  0.1802  0.1802  0.1884  0.1884  0.2066  0.2111  0.2233

  free energy =  -0.196911355945E+04  energy without entropy=  -0.196934625148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3935: real time    0.1047
    SETDIJ:  cpu time    0.3311: real time    0.0833
     EDDAV:  cpu time  134.7875: real time   34.0285
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6195: real time    0.4052
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  137.2835: real time   34.6598

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.7755327E-04  (-0.3266005E-03)
 number of electron    3072.0001337 magnetization 
 augmentation part      927.9724750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3996
  1.1388  1.1388  1.0950  1.0950  0.7712  0.7712  0.7384  0.7384  0.4957  0.4957
  0.4158  0.4158  0.4680  0.3670  0.3670  0.0917  0.1033  0.3047  0.1499  0.1499
  0.2531  0.2531  0.2518  0.2518  0.2464  0.2282  0.2282  0.1707  0.1707  0.1721
  0.1933  0.1933  0.2004  0.2004  0.2147  0.2147  0.2108  0.2213

  free energy =  -0.196911363700E+04  energy without entropy=  -0.196934656599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4378: real time    0.1163
    SETDIJ:  cpu time    0.3345: real time    0.0844
     EDDAV:  cpu time  103.5115: real time   26.2047
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  104.2997: real time   26.4093

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.4356069E-04  (-0.6258157E-04)
 number of electron    3072.0001337 magnetization 
 augmentation part      927.9724750 magnetization 

  free energy =  -0.196911359344E+04  energy without entropy=  -0.196934643946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6167: real time    0.4042
    FORLOC:  cpu time    0.5486: real time    0.1372
    FORNL :  cpu time    8.6564: real time    2.1653
    FORCOR:  cpu time    1.0473: real time    0.2614
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1347: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.11359344 eV

  energy  without entropy=    -1969.34643946  energy(sigma->0) =    -1969.19120878
 
 d Force =-0.3546047E-01[-0.156E+00, 0.850E-01]  d Energy =-0.3439731E-01-0.106E-02
 d Force = 0.1023976E+02[-0.374E+00, 0.209E+02]  d Ewald  = 0.1023958E+02 0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0659: real time    0.2754


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0358: real time    0.0131

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.113593  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.744393 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.7151: real time   10.9032
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   13.6835: real time    3.4219
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  697.3601: real time  177.3073


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3785: real time    0.0965
    SETDIJ:  cpu time    1.4048: real time    0.3541
     EDDAV:  cpu time  132.0172: real time   33.3949
       DOS:  cpu time    0.3133: real time    0.1247
    CHARGE:  cpu time    1.5480: real time    0.3914
    MIXING:  cpu time    0.0476: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  135.7099: real time   34.3740

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4230735E-01  (-0.2216383E-01)
 number of electron    3072.0001196 magnetization 
 augmentation part      927.9788941 magnetization 

  free energy =  -0.196907132965E+04  energy without entropy=  -0.196929321066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4495: real time    0.1203
    SETDIJ:  cpu time    0.3457: real time    0.0854
     EDDAV:  cpu time  127.1444: real time   32.1218
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6359: real time    0.4091
    MIXING:  cpu time    0.1497: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.7443: real time   32.7784

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2223034E-01  (-0.2230585E-01)
 number of electron    3072.0001196 magnetization 
 augmentation part      927.9750169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3842
  1.2672  1.0927  1.0927  0.7469  0.7469  0.6610  0.6610  0.6036  0.6036  0.4089
  0.4089  0.2712  0.2712  0.3275  0.3275  0.0907  0.1088  0.2697  0.1474  0.2610
  0.2160  0.2160  0.1650  0.1650  0.2402  0.2402  0.1889  0.1889  0.1905  0.2063
  0.2063  0.1980  0.2251  0.2216  0.2094

  free energy =  -0.196909355999E+04  energy without entropy=  -0.196931631916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3966: real time    0.1060
    SETDIJ:  cpu time    0.3253: real time    0.0814
     EDDAV:  cpu time  121.6887: real time   30.7571
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6206: real time    0.4052
    MIXING:  cpu time    0.1233: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  124.1712: real time   31.3849

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8484134E-03  (-0.1157895E-02)
 number of electron    3072.0001196 magnetization 
 augmentation part      927.9762978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3862
  1.2588  1.0918  1.0918  0.7525  0.7525  0.6665  0.6665  0.5915  0.5915  0.5040
  0.4047  0.4047  0.3161  0.3161  0.0900  0.3167  0.1092  0.1315  0.2723  0.2723
  0.2065  0.2065  0.1604  0.1604  0.2607  0.2428  0.2428  0.1899  0.1899  0.1824
  0.2230  0.2156  0.2156  0.1975  0.2039  0.2056

  free energy =  -0.196909271158E+04  energy without entropy=  -0.196931505727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3997: real time    0.1065
    SETDIJ:  cpu time    0.3321: real time    0.0838
     EDDAV:  cpu time  130.0196: real time   32.8400
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6271: real time    0.4069
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  132.5256: real time   33.4741

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.7637322E-04  (-0.1831377E-03)
 number of electron    3072.0001196 magnetization 
 augmentation part      927.9777456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3871
  1.1400  1.0974  1.0974  0.8241  0.8241  0.6323  0.6323  0.6693  0.6693  0.5864
  0.4065  0.4065  0.3186  0.3186  0.0909  0.1096  0.3139  0.1308  0.1376  0.2792
  0.2113  0.2113  0.2708  0.2607  0.1690  0.1690  0.2432  0.2432  0.1911  0.1911
  0.1867  0.2155  0.2155  0.2046  0.2132  0.2180  0.2233

  free energy =  -0.196909278795E+04  energy without entropy=  -0.196931515657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4064: real time    0.1063
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time   84.2009: real time   21.3800
       DOS:  cpu time    0.0183: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   84.9516: real time   21.5725

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.6580236E-04  (-0.4499641E-04)
 number of electron    3072.0001196 magnetization 
 augmentation part      927.9777456 magnetization 

  free energy =  -0.196909272215E+04  energy without entropy=  -0.196931517963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6006: real time    0.4002
    FORLOC:  cpu time    0.5502: real time    0.1376
    FORNL :  cpu time    8.6425: real time    2.1611
    FORCOR:  cpu time    1.0455: real time    0.2613
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1296: real time    0.0324
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.09272215 eV

  energy  without entropy=    -1969.31517963  energy(sigma->0) =    -1969.16687464
 
 d Force =-0.2140510E-01[-0.141E+00, 0.984E-01]  d Energy =-0.2087129E-01-0.534E-03
 d Force = 0.1072110E+02[ 0.868E-01, 0.214E+02]  d Ewald  = 0.1072111E+02-0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0608: real time    0.2735


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0228: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.092722  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.723522 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.4670: real time   10.9273
    FEWALD:  cpu time    0.1567: real time    0.0381
    ORTHCH:  cpu time   14.0981: real time    3.5262
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  674.8281: real time  171.8447


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3781: real time    0.0961
    SETDIJ:  cpu time    0.8122: real time    0.2032
     EDDAV:  cpu time  137.3434: real time   34.7143
       DOS:  cpu time    0.4890: real time    0.1223
    CHARGE:  cpu time    1.5923: real time    0.3995
    MIXING:  cpu time    0.0476: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  140.6631: real time   35.5479

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.2791338E-01  (-0.2238388E-01)
 number of electron    3072.0001081 magnetization 
 augmentation part      927.9841123 magnetization 

  free energy =  -0.196906487457E+04  energy without entropy=  -0.196927626657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4077: real time    0.1051
    SETDIJ:  cpu time    0.3375: real time    0.0854
     EDDAV:  cpu time  123.8726: real time   31.3055
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6252: real time    0.4048
    MIXING:  cpu time    0.1379: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  126.3987: real time   31.9397

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2094118E-01  (-0.2114306E-01)
 number of electron    3072.0001081 magnetization 
 augmentation part      927.9818350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3900
  1.2745  1.0841  1.0841  0.7533  0.7533  0.7908  0.7908  0.6722  0.6722  0.5601
  0.4035  0.4035  0.3835  0.3112  0.3112  0.0902  0.3197  0.3197  0.1079  0.1302
  0.1302  0.2136  0.2136  0.1605  0.2666  0.2666  0.1751  0.1751  0.2514  0.2370
  0.2370  0.1902  0.1902  0.2219  0.2219  0.2244  0.2162  0.2013  0.2013

  free energy =  -0.196908581575E+04  energy without entropy=  -0.196929692678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3977: real time    0.1060
    SETDIJ:  cpu time    0.3357: real time    0.0848
     EDDAV:  cpu time  129.3333: real time   32.6713
       DOS:  cpu time    0.0159: real time    0.0043
    CHARGE:  cpu time    1.6483: real time    0.4093
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  131.8813: real time   33.3134

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1932530E-03  (-0.7778782E-03)
 number of electron    3072.0001082 magnetization 
 augmentation part      927.9821567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3827
  1.1319  1.1319  0.8809  0.8809  0.6997  0.6997  0.7215  0.7215  0.5048  0.5048
  0.3534  0.3321  0.3321  0.0991  0.3052  0.1175  0.2471  0.2471  0.1366  0.2509
  0.2509  0.2034  0.2034  0.1653  0.1686  0.1783  0.1783  0.2376  0.2376  0.2363
  0.2256  0.1949  0.1949  0.2119  0.2090

  free energy =  -0.196908562250E+04  energy without entropy=  -0.196929693634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4196: real time    0.1097
    SETDIJ:  cpu time    0.3253: real time    0.0814
     EDDAV:  cpu time  121.6068: real time   30.7340
       DOS:  cpu time    0.0282: real time    0.0052
    CHARGE:  cpu time    1.6249: real time    0.4058
    MIXING:  cpu time    0.1228: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  124.1266: real time   31.3665

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5497702E-04  (-0.1178704E-03)
 number of electron    3072.0001082 magnetization 
 augmentation part      927.9803338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3822
  1.2058  0.9260  0.9260  0.9252  0.7792  0.7792  0.7201  0.7201  0.5091  0.5091
  0.3557  0.3317  0.3317  0.0978  0.3040  0.2536  0.2536  0.1176  0.1300  0.2796
  0.2074  0.2074  0.2422  0.2422  0.2314  0.2314  0.1656  0.1656  0.1788  0.1788
  0.2256  0.2139  0.2139  0.1953  0.1953  0.2101

  free energy =  -0.196908567748E+04  energy without entropy=  -0.196929710652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4550: real time    0.1202
    SETDIJ:  cpu time    0.3292: real time    0.0827
     EDDAV:  cpu time   85.6366: real time   21.7339
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   86.4376: real time   21.9409

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.5613104E-04  (-0.3559222E-04)
 number of electron    3072.0001082 magnetization 
 augmentation part      927.9803338 magnetization 

  free energy =  -0.196908562135E+04  energy without entropy=  -0.196929683000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6227: real time    0.4058
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6208: real time    2.1560
    FORCOR:  cpu time    1.0476: real time    0.2615
    FORHAR:  cpu time    0.6042: real time    0.1517
    MIXING:  cpu time    0.1145: real time    0.0305
    OFIELD:  cpu time    0.0002: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.08562135 eV

  energy  without entropy=    -1969.29683000  energy(sigma->0) =    -1969.15602423
 
 d Force =-0.7418571E-02[-0.128E+00, 0.113E+00]  d Energy =-0.7100800E-02-0.318E-03
 d Force = 0.1107057E+02[ 0.412E+00, 0.217E+02]  d Ewald  = 0.1107071E+02-0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0639: real time    0.2723


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0237: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.085621  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.716421 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.4133: real time   10.9539
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.1783: real time    3.5486
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  676.4079: real time  172.2079


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8556: real time    0.2158
    SETDIJ:  cpu time    1.2499: real time    0.3135
     EDDAV:  cpu time  124.5545: real time   31.5365
       DOS:  cpu time    0.4297: real time    0.1087
    CHARGE:  cpu time    1.5832: real time    0.3948
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  128.7220: real time   32.5817

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1156971E-01  (-0.1815988E-01)
 number of electron    3072.0000926 magnetization 
 augmentation part      927.9837722 magnetization 

  free energy =  -0.196907410776E+04  energy without entropy=  -0.196927529170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4172: real time    0.1095
    SETDIJ:  cpu time    0.3415: real time    0.0868
     EDDAV:  cpu time  124.2167: real time   31.3848
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6388: real time    0.4098
    MIXING:  cpu time    0.1341: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  126.7648: real time   32.0287

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1821042E-01  (-0.1841769E-01)
 number of electron    3072.0000926 magnetization 
 augmentation part      927.9836743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3854
  1.1193  1.1193  0.9946  0.9946  0.7275  0.7275  0.7548  0.7548  0.5017  0.5017
  0.3990  0.3990  0.3550  0.3226  0.3226  0.0999  0.2573  0.2573  0.1147  0.1260
  0.1438  0.2636  0.2636  0.1636  0.2147  0.2147  0.1758  0.2495  0.1843  0.1923
  0.1968  0.2133  0.2133  0.2118  0.2264  0.2264  0.2211  0.2211

  free energy =  -0.196909231819E+04  energy without entropy=  -0.196929197927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4321: real time    0.1147
    SETDIJ:  cpu time    0.3356: real time    0.0848
     EDDAV:  cpu time  123.4709: real time   31.1990
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6177: real time    0.4045
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  126.0117: real time   31.8420

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3263695E-03  (-0.7301154E-03)
 number of electron    3072.0000926 magnetization 
 augmentation part      927.9819680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3921
  1.1386  1.1386  1.0422  1.0422  0.7660  0.7660  0.6725  0.6725  0.6956  0.5095
  0.5095  0.3877  0.3877  0.0966  0.2783  0.2783  0.3341  0.1145  0.1274  0.1433
  0.2861  0.2861  0.1636  0.2496  0.2496  0.2044  0.2044  0.2465  0.2465  0.1759
  0.1839  0.2336  0.2268  0.1918  0.1983  0.2025  0.2177  0.2112  0.2112

  free energy =  -0.196909199182E+04  energy without entropy=  -0.196929254124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4086: real time    0.1065
    SETDIJ:  cpu time    0.3304: real time    0.0830
     EDDAV:  cpu time  121.8404: real time   30.7880
       DOS:  cpu time    0.0247: real time    0.0069
    CHARGE:  cpu time    1.6398: real time    0.4100
    MIXING:  cpu time    0.1507: real time    0.0379
    --------------------------------------------
      LOOP:  cpu time  124.3972: real time   31.4333

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4990428E-04  (-0.1034042E-03)
 number of electron    3072.0000926 magnetization 
 augmentation part      927.9825549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3970
  1.1798  0.9915  0.9915  1.0307  0.6634  0.6634  0.6975  0.6975  0.7060  0.4291
  0.3685  0.3685  0.3300  0.3300  0.3367  0.1037  0.1250  0.2968  0.1558  0.1559
  0.2584  0.2534  0.2534  0.2312  0.2312  0.1797  0.1797  0.2343  0.2074  0.2074
  0.1909  0.2050  0.2050  0.2212  0.2148

  free energy =  -0.196909204172E+04  energy without entropy=  -0.196929225801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5412: real time    0.1507
    SETDIJ:  cpu time    0.3283: real time    0.0825
     EDDAV:  cpu time   80.4290: real time   20.4349
       DOS:  cpu time    0.0197: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   81.3155: real time   20.6725

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3315497E-04  (-0.2547613E-04)
 number of electron    3072.0000926 magnetization 
 augmentation part      927.9825549 magnetization 

  free energy =  -0.196909200857E+04  energy without entropy=  -0.196929244999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6123: real time    0.4031
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.7110: real time    2.1790
    FORCOR:  cpu time    1.0450: real time    0.2609
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1217: real time    0.0304
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.09200857 eV

  energy  without entropy=    -1969.29244999  energy(sigma->0) =    -1969.15882237
 
 d Force = 0.5973928E-02[-0.114E+00, 0.126E+00]  d Energy = 0.6387218E-02-0.413E-03
 d Force = 0.1126558E+02[ 0.581E+00, 0.220E+02]  d Ewald  = 0.1126589E+02-0.309E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2487: real time    0.4373


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0197: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.092009  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.722808 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.4553: real time   11.1333
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0130: real time    3.5044
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  654.6908: real time  167.0850


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7452: real time    0.1911
    SETDIJ:  cpu time    1.2733: real time    0.3190
     EDDAV:  cpu time  126.8585: real time   32.1100
       DOS:  cpu time    0.4941: real time    0.1238
    CHARGE:  cpu time    1.6838: real time    0.4210
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  131.1039: real time   33.1772

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.4408651E-03  (-0.1874421E-01)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.9853443 magnetization 

  free energy =  -0.196909248259E+04  energy without entropy=  -0.196928294813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5407: real time    0.1444
    SETDIJ:  cpu time    0.3283: real time    0.0822
     EDDAV:  cpu time  126.1448: real time   31.8693
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6182: real time    0.4046
    MIXING:  cpu time    0.1325: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  128.7819: real time   32.5384

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1949598E-01  (-0.1934747E-01)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.9832130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4026
  1.1990  1.0147  1.0147  1.0357  0.7918  0.7918  0.6930  0.6930  0.6535  0.4415
  0.4415  0.4768  0.3575  0.3575  0.3267  0.3267  0.1058  0.1126  0.3008  0.2398
  0.2398  0.1563  0.1563  0.2542  0.1664  0.2442  0.2332  0.2332  0.1792  0.1938
  0.1938  0.1922  0.2299  0.2034  0.2202  0.2100  0.2156

  free energy =  -0.196911197856E+04  energy without entropy=  -0.196930270451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5081: real time    0.1379
    SETDIJ:  cpu time    0.3288: real time    0.0826
     EDDAV:  cpu time  130.2173: real time   32.8950
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6437: real time    0.4110
    MIXING:  cpu time    0.1324: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  132.8480: real time   33.5642

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.7025415E-03  (-0.1156511E-02)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.9814602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4045
  1.2295  1.0340  1.0340  1.0256  0.8086  0.8086  0.6939  0.6939  0.6564  0.5308
  0.4557  0.4557  0.3873  0.3873  0.3513  0.3513  0.3343  0.0891  0.1060  0.1299
  0.2501  0.2501  0.1576  0.1576  0.2543  0.2404  0.2404  0.1766  0.1829  0.1968
  0.1968  0.1907  0.2349  0.2267  0.2267  0.2145  0.2089  0.2032

  free energy =  -0.196911127602E+04  energy without entropy=  -0.196930298478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4267: real time    0.1141
    SETDIJ:  cpu time    0.3360: real time    0.0849
     EDDAV:  cpu time  122.2292: real time   30.8934
       DOS:  cpu time    0.0160: real time    0.0061
    CHARGE:  cpu time    1.6257: real time    0.4042
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  124.7707: real time   31.5369

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4233560E-05  (-0.2475782E-03)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.9841137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4096
  1.3088  1.0764  1.0764  0.9863  0.8821  0.8821  0.7215  0.7215  0.6601  0.4634
  0.4634  0.5636  0.4329  0.3524  0.3524  0.0829  0.3579  0.3511  0.1010  0.1315
  0.2591  0.2591  0.1523  0.1523  0.2538  0.2374  0.2374  0.1769  0.2340  0.2313
  0.1863  0.1863  0.1936  0.1936  0.2216  0.2200  0.2121  0.2048  0.1957

  free energy =  -0.196911127179E+04  energy without entropy=  -0.196930190675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4159: real time    0.1083
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time   99.4876: real time   25.1978
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6294: real time    0.4074
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  102.0253: real time   25.8369

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.1086709E-03  (-0.7880042E-04)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.9846582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4105
  1.4294  1.0605  1.0605  0.8730  0.8730  0.8864  0.6277  0.6277  0.4848  0.4848
  0.4775  0.4775  0.3932  0.0857  0.3166  0.2956  0.2956  0.1143  0.2720  0.1378
  0.1633  0.1633  0.2263  0.2263  0.2458  0.2409  0.2327  0.2073  0.2073  0.2137
  0.2089  0.1819  0.1976  0.1884  0.1916

  free energy =  -0.196911116312E+04  energy without entropy=  -0.196930233090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   6)  ---------------------------------------


    POTLOK:  cpu time    0.5391: real time    0.1425
    SETDIJ:  cpu time    0.3285: real time    0.0825
     EDDAV:  cpu time   97.8688: real time   24.7965
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   98.7553: real time   25.0265

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.5189667E-04  (-0.7389253E-04)
 number of electron    3072.0000602 magnetization 
 augmentation part      927.9846582 magnetization 

  free energy =  -0.196911121501E+04  energy without entropy=  -0.196930213308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6013: real time    0.4004
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6401: real time    2.1610
    FORCOR:  cpu time    1.0561: real time    0.2645
    FORHAR:  cpu time    0.6061: real time    0.1515
    MIXING:  cpu time    0.1213: real time    0.0303
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.11121501 eV

  energy  without entropy=    -1969.30213308  energy(sigma->0) =    -1969.17485437
 
 d Force = 0.1839984E-01[-0.102E+00, 0.139E+00]  d Energy = 0.1920645E-01-0.807E-03
 d Force = 0.1128643E+02[ 0.574E+00, 0.220E+02]  d Ewald  = 0.1128677E+02-0.339E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0571: real time    0.2723


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0109: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.111215  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.742015 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.2233: real time   10.8970
    FEWALD:  cpu time    0.1487: real time    0.0377
    ORTHCH:  cpu time   14.2532: real time    3.5815
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  785.0776: real time  199.7644


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3795: real time    0.0967
    SETDIJ:  cpu time    1.0382: real time    0.2600
     EDDAV:  cpu time  128.5687: real time   32.5032
       DOS:  cpu time    0.3966: real time    0.1134
    CHARGE:  cpu time    1.5578: real time    0.3933
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  131.9893: real time   33.3787

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1112151E-01  (-0.1962478E-01)
 number of electron    3072.0000046 magnetization 
 augmentation part      927.9847271 magnetization 

  free energy =  -0.196912228463E+04  energy without entropy=  -0.196930631795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4091: real time    0.1084
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  125.1592: real time   31.6268
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6243: real time    0.4061
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.6657: real time   32.2598

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2108800E-01  (-0.2087835E-01)
 number of electron    3072.0000045 magnetization 
 augmentation part      927.9787382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4103
  1.4563  1.0975  1.0975  0.9058  0.9058  0.8843  0.6423  0.6423  0.5435  0.5435
  0.4925  0.4925  0.4094  0.0860  0.1064  0.3053  0.3053  0.3235  0.1384  0.1384
  0.2484  0.2484  0.2660  0.1627  0.2436  0.2436  0.2348  0.2197  0.2197  0.2207
  0.2101  0.2101  0.1792  0.1798  0.1867  0.1974  0.1924

  free energy =  -0.196914337262E+04  energy without entropy=  -0.196932691190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4045: real time    0.1061
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  124.7568: real time   31.5278
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6287: real time    0.4072
    MIXING:  cpu time    0.1320: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  127.2646: real time   32.1599

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1614995E-02  (-0.1639436E-02)
 number of electron    3072.0000046 magnetization 
 augmentation part      927.9759455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4160
  1.4531  1.1260  1.1260  0.9300  0.9300  0.9066  0.6602  0.6602  0.5452  0.5452
  0.5344  0.5344  0.4663  0.3824  0.0851  0.3130  0.3130  0.1063  0.2739  0.2739
  0.1345  0.1345  0.2576  0.2450  0.2450  0.2301  0.2301  0.2326  0.1693  0.1763
  0.1766  0.2165  0.2105  0.2105  0.1867  0.1923  0.1968  0.1998

  free energy =  -0.196914175763E+04  energy without entropy=  -0.196932528988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1069
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  136.9628: real time   34.5780
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.5995: real time    0.4022
    MIXING:  cpu time    0.1415: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  139.4486: real time   35.2070

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.7848244E-04  (-0.2600111E-03)
 number of electron    3072.0000046 magnetization 
 augmentation part      927.9737736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4190
  1.4489  1.1388  1.1388  0.9386  0.9386  0.9450  0.7250  0.7250  0.5688  0.5688
  0.6336  0.4712  0.4712  0.4109  0.0842  0.3139  0.3139  0.1052  0.2758  0.2758
  0.1337  0.1337  0.2247  0.2247  0.2529  0.2421  0.2421  0.1666  0.1715  0.2354
  0.2294  0.2148  0.2148  0.2075  0.2062  0.1945  0.1862  0.1909  0.1776

  free energy =  -0.196914183611E+04  energy without entropy=  -0.196932544516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4040: real time    0.1051
    SETDIJ:  cpu time    0.3287: real time    0.0825
     EDDAV:  cpu time   99.9468: real time   25.3136
       DOS:  cpu time    0.0158: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time  100.6953: real time   25.5054

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.6928621E-04  (-0.6168563E-04)
 number of electron    3072.0000046 magnetization 
 augmentation part      927.9737736 magnetization 

  free energy =  -0.196914176682E+04  energy without entropy=  -0.196932540390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6111: real time    0.4017
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6288: real time    2.1581
    FORCOR:  cpu time    1.0480: real time    0.2617
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1465: real time    0.0366
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.14176682 eV

  energy  without entropy=    -1969.32540390  energy(sigma->0) =    -1969.20297918
 
 d Force = 0.3033964E-01[-0.884E-01, 0.149E+00]  d Energy = 0.3055181E-01-0.212E-03
 d Force = 0.1112210E+02[ 0.384E+00, 0.219E+02]  d Ewald  = 0.1112255E+02-0.452E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0762: real time    0.2785


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0517: real time    0.0176

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.141767  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.772567 eV

  maximum distance moved by ions :      0.16E-02

    WAVPRE:  cpu time   38.4080: real time   10.9087
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9398: real time    3.4860
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  693.8034: real time  176.5281


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7438: real time    0.1907
    SETDIJ:  cpu time    1.1883: real time    0.2974
     EDDAV:  cpu time  125.5752: real time   31.7876
       DOS:  cpu time    0.6367: real time    0.1592
    CHARGE:  cpu time    1.5735: real time    0.3935
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  129.7656: real time   32.8405

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2028057E-01  (-0.1982304E-01)
 number of electron    3071.9999288 magnetization 
 augmentation part      927.9571267 magnetization 

  free energy =  -0.196916211668E+04  energy without entropy=  -0.196933992444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4044: real time    0.1083
    SETDIJ:  cpu time    0.3332: real time    0.0840
     EDDAV:  cpu time  125.1953: real time   31.6333
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6335: real time    0.4085
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  127.7070: real time   32.2693

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2242934E-01  (-0.2063232E-01)
 number of electron    3071.9999290 magnetization 
 augmentation part      927.9554243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  1.4332  1.0953  1.0953  0.9498  0.8324  0.8324  0.6113  0.6113  0.5223  0.5223
  0.5088  0.5088  0.4560  0.0845  0.2985  0.2985  0.1125  0.1354  0.1354  0.2754
  0.1567  0.2485  0.2485  0.2445  0.2445  0.2327  0.2221  0.2221  0.1733  0.1733
  0.1795  0.1906  0.1943  0.2054  0.2054  0.2008

  free energy =  -0.196918454602E+04  energy without entropy=  -0.196936521071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3948: real time    0.1051
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  128.0085: real time   32.3398
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6278: real time    0.4072
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  130.5029: real time   32.9703

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.3777760E-02  (-0.2559608E-02)
 number of electron    3071.9999289 magnetization 
 augmentation part      927.9630222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4085
  1.4239  1.0941  1.0941  0.9568  0.8518  0.8518  0.5230  0.5230  0.6048  0.5625
  0.5625  0.5154  0.5154  0.4359  0.0834  0.1026  0.2766  0.2766  0.1179  0.2796
  0.1421  0.1519  0.2577  0.1735  0.1735  0.2393  0.2393  0.2215  0.2215  0.2332
  0.2219  0.2219  0.1806  0.2017  0.1998  0.1935  0.1903

  free energy =  -0.196918076826E+04  energy without entropy=  -0.196935885982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5217: real time    0.1445
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  135.7929: real time   34.2844
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6409: real time    0.4103
    MIXING:  cpu time    0.1329: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  138.4322: real time   34.9586

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.8720916E-04  (-0.3591931E-03)
 number of electron    3071.9999289 magnetization 
 augmentation part      927.9586517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4122
  1.4194  1.0422  1.0422  0.9595  0.9595  0.8609  0.8609  0.6223  0.6223  0.5018
  0.5018  0.5070  0.5070  0.4486  0.0816  0.2824  0.2824  0.1031  0.1174  0.1403
  0.2765  0.1561  0.2496  0.2496  0.2289  0.2289  0.2378  0.2378  0.1724  0.1724
  0.2213  0.1984  0.1984  0.2050  0.2050  0.1827  0.1920  0.1866

  free energy =  -0.196918085547E+04  energy without entropy=  -0.196935916269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4058: real time    0.1071
    SETDIJ:  cpu time    0.3334: real time    0.0829
     EDDAV:  cpu time  121.7531: real time   30.7701
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6194: real time    0.4049
    MIXING:  cpu time    0.1365: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  124.2694: real time   31.4049

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6132096E-04  (-0.1023990E-03)
 number of electron    3071.9999288 magnetization 
 augmentation part      927.9612474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4149
  1.4437  1.1269  1.0042  1.0042  0.9744  0.8532  0.8532  0.6462  0.6462  0.4890
  0.4890  0.4994  0.4994  0.4485  0.4066  0.0816  0.2848  0.2848  0.0947  0.1153
  0.1395  0.2757  0.1565  0.2446  0.2446  0.2463  0.2379  0.2350  0.2256  0.2256
  0.1736  0.1736  0.1783  0.1783  0.2090  0.2020  0.1980  0.1980  0.1933

  free energy =  -0.196918079415E+04  energy without entropy=  -0.196935924062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   6)  ---------------------------------------


    POTLOK:  cpu time    0.5948: real time    0.1692
    SETDIJ:  cpu time    0.3455: real time    0.0852
     EDDAV:  cpu time   88.1753: real time   22.3687
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   89.1294: real time   22.6263

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.2238335E-04  (-0.3735505E-04)
 number of electron    3071.9999288 magnetization 
 augmentation part      927.9612474 magnetization 

  free energy =  -0.196918077176E+04  energy without entropy=  -0.196935923883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6000: real time    0.4000
    FORLOC:  cpu time    0.5483: real time    0.1371
    FORNL :  cpu time    8.6419: real time    2.1608
    FORCOR:  cpu time    1.0389: real time    0.2618
    FORHAR:  cpu time    0.6135: real time    0.1516
    MIXING:  cpu time    0.1477: real time    0.0370
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.18077176 eV

  energy  without entropy=    -1969.35923883  energy(sigma->0) =    -1969.24026079
 
 d Force = 0.3943214E-01[-0.820E-01, 0.161E+00]  d Energy = 0.3900494E-01 0.427E-03
 d Force = 0.1078451E+02[ 0.216E-01, 0.215E+02]  d Ewald  = 0.1078493E+02-0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1167: real time    0.2924


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0189: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.180772  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.811572 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.3460: real time   10.9126
    FEWALD:  cpu time    0.1522: real time    0.0388
    ORTHCH:  cpu time   13.8832: real time    3.4716
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  806.5676: real time  205.1212


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1661: real time    0.2940
    SETDIJ:  cpu time    0.8160: real time    0.2049
     EDDAV:  cpu time  130.6919: real time   33.0096
       DOS:  cpu time    0.6822: real time    0.1706
    CHARGE:  cpu time    1.5526: real time    0.3905
    MIXING:  cpu time    0.0472: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  134.9565: real time   34.0816

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2419275E-01  (-0.2228784E-01)
 number of electron    3071.9998589 magnetization 
 augmentation part      927.9487338 magnetization 

  free energy =  -0.196920498689E+04  energy without entropy=  -0.196938110372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4096: real time    0.1069
    SETDIJ:  cpu time    0.3337: real time    0.0830
     EDDAV:  cpu time  125.7046: real time   31.7636
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6426: real time    0.4107
    MIXING:  cpu time    0.1251: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  128.2342: real time   32.3997

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2231760E-01  (-0.2190827E-01)
 number of electron    3071.9998588 magnetization 
 augmentation part      927.9529405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4219
  1.5190  1.1973  1.1973  0.8331  0.8331  0.8442  0.8442  0.7132  0.5697  0.5697
  0.5331  0.3847  0.3847  0.3448  0.3448  0.0852  0.0969  0.1243  0.2865  0.1501
  0.1501  0.1577  0.2501  0.2441  0.2356  0.2356  0.2289  0.2289  0.2185  0.2185
  0.1828  0.1901  0.1901  0.2059  0.2018  0.1923

  free energy =  -0.196922730450E+04  energy without entropy=  -0.196940438907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4089: real time    0.1069
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  123.5438: real time   31.2227
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6194: real time    0.4053
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  126.0446: real time   31.8532

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1296188E-02  (-0.1614025E-02)
 number of electron    3071.9998588 magnetization 
 augmentation part      927.9571830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4231
  1.5310  1.1862  1.1862  0.9079  0.9079  0.8069  0.8069  0.7498  0.5972  0.5972
  0.4063  0.4063  0.4482  0.4482  0.4220  0.0849  0.0947  0.1241  0.1466  0.1466
  0.2496  0.2496  0.1663  0.1663  0.2432  0.2432  0.2287  0.2287  0.1899  0.1899
  0.2176  0.2176  0.1906  0.1940  0.2020  0.2353  0.2372

  free energy =  -0.196922600831E+04  energy without entropy=  -0.196940180966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4112: real time    0.1076
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  131.5063: real time   33.2179
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6385: real time    0.4097
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  134.0316: real time   33.8543

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.3474904E-04  (-0.2722737E-03)
 number of electron    3071.9998589 magnetization 
 augmentation part      927.9566037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4250
  1.5423  1.2331  1.2331  0.8936  0.8936  0.8343  0.8343  0.7439  0.7439  0.5577
  0.4401  0.4401  0.4783  0.4783  0.3970  0.0813  0.0891  0.1231  0.1231  0.1413
  0.2490  0.2490  0.1667  0.1667  0.2416  0.2416  0.2296  0.2296  0.2387  0.2297
  0.2297  0.1859  0.1859  0.2117  0.2035  0.2035  0.1985  0.1898

  free energy =  -0.196922604306E+04  energy without entropy=  -0.196940176688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3968: real time    0.1091
    SETDIJ:  cpu time    0.3329: real time    0.0815
     EDDAV:  cpu time   97.2203: real time   24.6303
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6240: real time    0.4064
    MIXING:  cpu time    0.1390: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time   99.7305: real time   25.2667

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1026266E-03  (-0.7020653E-04)
 number of electron    3071.9998588 magnetization 
 augmentation part      927.9580250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4256
  1.6065  1.2463  1.2463  0.8587  0.8587  0.8834  0.8834  0.7237  0.7237  0.4941
  0.4941  0.5673  0.4664  0.4664  0.4172  0.0807  0.0898  0.1079  0.1234  0.2442
  0.2442  0.2624  0.2624  0.1440  0.2291  0.2291  0.2379  0.2379  0.2391  0.1660
  0.2170  0.2170  0.1817  0.1817  0.1762  0.2045  0.2019  0.1929  0.1929

  free energy =  -0.196922594043E+04  energy without entropy=  -0.196940182285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4176: real time    0.1108
    SETDIJ:  cpu time    0.3371: real time    0.0853
     EDDAV:  cpu time   77.6624: real time   19.7398
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   78.4324: real time   19.9398

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4636007E-04  (-0.1927590E-04)
 number of electron    3071.9998588 magnetization 
 augmentation part      927.9580250 magnetization 

  free energy =  -0.196922589407E+04  energy without entropy=  -0.196940176046E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6185: real time    0.4047
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6518: real time    2.1634
    FORCOR:  cpu time    1.0484: real time    0.2627
    FORHAR:  cpu time    0.6109: real time    0.1529
    MIXING:  cpu time    0.1470: real time    0.0368
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.22589407 eV

  energy  without entropy=    -1969.40176046  energy(sigma->0) =    -1969.28451620
 
 d Force = 0.4483447E-01[-0.763E-01, 0.166E+00]  d Energy = 0.4512231E-01-0.288E-03
 d Force = 0.1029878E+02[-0.483E+00, 0.211E+02]  d Ewald  = 0.1029915E+02-0.373E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0858: real time    0.2819


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0236: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.225894  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.856694 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.3576: real time   10.9146
    FEWALD:  cpu time    0.1509: real time    0.0384
    ORTHCH:  cpu time   14.1135: real time    3.5331
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  768.3250: real time  195.4743


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5574: real time    0.3911
    SETDIJ:  cpu time    1.2865: real time    0.3225
     EDDAV:  cpu time  133.1953: real time   33.6747
       DOS:  cpu time    0.4760: real time    0.1191
    CHARGE:  cpu time    1.5791: real time    0.3948
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  138.1419: real time   34.9143

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2801399E-01  (-0.2302797E-01)
 number of electron    3071.9998369 magnetization 
 augmentation part      927.9650623 magnetization 

  free energy =  -0.196925395442E+04  energy without entropy=  -0.196942926301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4225: real time    0.1147
    SETDIJ:  cpu time    0.3451: real time    0.0853
     EDDAV:  cpu time  126.8917: real time   32.0657
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6328: real time    0.4084
    MIXING:  cpu time    0.1257: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  129.4346: real time   32.7097

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2410567E-01  (-0.2293876E-01)
 number of electron    3071.9998368 magnetization 
 augmentation part      927.9525990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4411
  1.5562  1.4766  1.0756  1.0756  0.8992  0.8992  0.8445  0.7436  0.7436  0.5922
  0.4631  0.4631  0.4175  0.3448  0.0765  0.0911  0.1022  0.1243  0.2710  0.2710
  0.2543  0.2543  0.1493  0.2539  0.2255  0.2255  0.1606  0.2297  0.1766  0.2241
  0.2159  0.2035  0.2035  0.1897  0.1897  0.1924

  free energy =  -0.196927806009E+04  energy without entropy=  -0.196945322242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1058
    SETDIJ:  cpu time    0.3348: real time    0.0845
     EDDAV:  cpu time  128.1036: real time   32.3620
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6147: real time    0.4037
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  130.6018: real time   32.9923

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2538391E-02  (-0.2141609E-02)
 number of electron    3071.9998369 magnetization 
 augmentation part      927.9590322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4415
  1.5820  1.4575  1.0756  1.0756  0.8923  0.8923  0.8530  0.7373  0.7373  0.5488
  0.5130  0.5130  0.4114  0.4114  0.3451  0.3451  0.0746  0.0913  0.1038  0.1217
  0.2656  0.2437  0.2437  0.2475  0.2335  0.2335  0.1481  0.1559  0.1613  0.2291
  0.2171  0.1862  0.1862  0.2029  0.2029  0.2034  0.1924

  free energy =  -0.196927552170E+04  energy without entropy=  -0.196945093680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4277: real time    0.1119
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  135.6383: real time   34.2535
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6315: real time    0.4080
    MIXING:  cpu time    0.1329: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  138.1740: real time   34.8927

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.5524699E-04  (-0.3008066E-03)
 number of electron    3071.9998369 magnetization 
 augmentation part      927.9576388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4397
  1.6211  1.4500  1.0612  1.0612  0.8932  0.8932  0.8654  0.7195  0.7195  0.6103
  0.6103  0.4729  0.4157  0.4157  0.3699  0.3699  0.0745  0.0915  0.1050  0.1209
  0.1363  0.1525  0.1588  0.2674  0.2387  0.2387  0.2415  0.2415  0.2452  0.2332
  0.2270  0.2131  0.2105  0.2004  0.2004  0.1818  0.1935  0.1857

  free energy =  -0.196927546645E+04  energy without entropy=  -0.196945058578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4117: real time    0.1080
    SETDIJ:  cpu time    0.3374: real time    0.0854
     EDDAV:  cpu time   99.8420: real time   25.2890
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6205: real time    0.4052
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  102.3660: real time   25.9263

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1168512E-03  (-0.6612259E-04)
 number of electron    3071.9998369 magnetization 
 augmentation part      927.9575685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4513
  1.6256  1.4386  1.0576  1.0576  0.8756  0.8756  0.8938  0.8938  0.8568  0.6747
  0.6747  0.5722  0.4608  0.4608  0.3603  0.3603  0.0738  0.3303  0.0906  0.1041
  0.1222  0.2662  0.1437  0.1498  0.1565  0.2376  0.2376  0.2465  0.2307  0.2307
  0.2330  0.2220  0.1847  0.1899  0.1899  0.2005  0.2005  0.2105  0.2096

  free energy =  -0.196927534960E+04  energy without entropy=  -0.196945062973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4214: real time    0.1122
    SETDIJ:  cpu time    0.3267: real time    0.0819
     EDDAV:  cpu time   81.2106: real time   20.6266
       DOS:  cpu time    0.0159: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   81.9820: real time   20.8272

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1647306E-04  (-0.2249673E-04)
 number of electron    3071.9998369 magnetization 
 augmentation part      927.9575685 magnetization 

  free energy =  -0.196927533312E+04  energy without entropy=  -0.196945060679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6080: real time    0.4016
    FORLOC:  cpu time    0.5518: real time    0.1381
    FORNL :  cpu time    8.6257: real time    2.1571
    FORCOR:  cpu time    1.0449: real time    0.2615
    FORHAR:  cpu time    0.6102: real time    0.1529
    MIXING:  cpu time    0.1474: real time    0.0369
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.27533312 eV

  energy  without entropy=    -1969.45060679  energy(sigma->0) =    -1969.33375768
 
 d Force = 0.4891177E-01[-0.725E-01, 0.170E+00]  d Energy = 0.4943905E-01-0.527E-03
 d Force = 0.9685206E+01[-0.111E+01, 0.205E+02]  d Ewald  = 0.9685493E+01-0.287E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2873: real time    0.3494


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0240: real time    0.0111

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.275333  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.906133 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4198: real time   11.0854
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.7111: real time    3.4288
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  787.7800: real time  200.5611


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time    1.7150: real time    0.4317
    SETDIJ:  cpu time    0.8083: real time    0.2022
     EDDAV:  cpu time  120.8595: real time   30.6082
       DOS:  cpu time    0.5473: real time    0.1369
    CHARGE:  cpu time    1.6717: real time    0.4180
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  125.6497: real time   31.8090

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.3416499E-01  (-0.1833721E-01)
 number of electron    3071.9998750 magnetization 
 augmentation part      927.9612373 magnetization 

  free energy =  -0.196930951459E+04  energy without entropy=  -0.196948558472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4685: real time    0.1263
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time  125.3815: real time   31.6879
       DOS:  cpu time    0.0198: real time    0.0052
    CHARGE:  cpu time    1.6322: real time    0.4088
    MIXING:  cpu time    0.1254: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  127.9736: real time   32.3478

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1864911E-01  (-0.1915288E-01)
 number of electron    3071.9998750 magnetization 
 augmentation part      927.9524908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4538
  1.5741  1.2668  1.2668  1.1947  1.0890  1.0890  0.8023  0.7372  0.6783  0.6783
  0.4376  0.4376  0.4101  0.0768  0.0951  0.3217  0.3217  0.1135  0.1307  0.1485
  0.2791  0.1582  0.1670  0.2567  0.2567  0.2320  0.2320  0.2454  0.2264  0.2264
  0.1856  0.1856  0.1903  0.2072  0.2072  0.2121

  free energy =  -0.196932816370E+04  energy without entropy=  -0.196950442401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7642: real time    0.2251
    SETDIJ:  cpu time    0.3449: real time    0.0851
     EDDAV:  cpu time  125.0401: real time   31.5997
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6205: real time    0.4052
    MIXING:  cpu time    0.1288: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.8998: real time   32.3463

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1375800E-02  (-0.1659876E-02)
 number of electron    3071.9998750 magnetization 
 augmentation part      927.9590213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4499
  1.5718  1.3157  1.2308  1.2308  1.0946  1.0946  0.7671  0.7671  0.6611  0.6611
  0.4349  0.4349  0.4108  0.3433  0.3433  0.0778  0.0900  0.0985  0.3139  0.1218
  0.2864  0.1431  0.1507  0.2366  0.2366  0.2554  0.2554  0.1582  0.2444  0.2295
  0.2070  0.2070  0.1855  0.1855  0.1899  0.1977  0.2122

  free energy =  -0.196932678790E+04  energy without entropy=  -0.196950320092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4038: real time    0.1054
    SETDIJ:  cpu time    0.3359: real time    0.0849
     EDDAV:  cpu time  125.0094: real time   31.5870
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6303: real time    0.4077
    MIXING:  cpu time    0.1329: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  127.5274: real time   32.2219

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2288052E-03  (-0.3274996E-03)
 number of electron    3071.9998750 magnetization 
 augmentation part      927.9557873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4486
  1.5525  1.4189  1.1840  1.1840  1.1405  1.1405  0.7469  0.7469  0.6501  0.6501
  0.4551  0.4551  0.4734  0.3886  0.3409  0.3409  0.0763  0.0829  0.0941  0.1155
  0.2884  0.1423  0.1549  0.1549  0.2385  0.2385  0.2600  0.2476  0.2476  0.1846
  0.1872  0.1872  0.2108  0.2108  0.1994  0.2042  0.2261  0.2261

  free energy =  -0.196932655910E+04  energy without entropy=  -0.196950255262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4013: real time    0.1070
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  104.0562: real time   26.3449
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  104.8008: real time   26.5380

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.4081533E-04  (-0.6329914E-04)
 number of electron    3071.9998750 magnetization 
 augmentation part      927.9557873 magnetization 

  free energy =  -0.196932651828E+04  energy without entropy=  -0.196950272678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6035: real time    0.4012
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6459: real time    2.1617
    FORCOR:  cpu time    1.0453: real time    0.2616
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1347: real time    0.0337
    OFIELD:  cpu time    0.0013: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.32651828 eV

  energy  without entropy=    -1969.50272678  energy(sigma->0) =    -1969.38525445
 
 d Force = 0.5047620E-01[-0.716E-01, 0.173E+00]  d Energy = 0.5118516E-01-0.709E-03
 d Force = 0.8947445E+01[-0.186E+01, 0.198E+02]  d Ewald  = 0.8947748E+01-0.302E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0983: real time    0.2866


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0461: real time    0.0171

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.326518  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.957318 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.1650: real time   10.8855
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.9804: real time    3.4965
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  680.4200: real time  173.2821


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3481: real time    0.3394
    SETDIJ:  cpu time    1.3165: real time    0.3292
     EDDAV:  cpu time  122.0493: real time   30.9240
       DOS:  cpu time    0.4760: real time    0.1191
    CHARGE:  cpu time    1.5730: real time    0.3933
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  126.8139: real time   32.1179

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.3336579E-01  (-0.1815446E-01)
 number of electron    3071.9999402 magnetization 
 augmentation part      927.9544292 magnetization 

  free energy =  -0.196935992488E+04  energy without entropy=  -0.196953816737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3959: real time    0.1059
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  125.7488: real time   31.7717
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6272: real time    0.4069
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  128.2664: real time   32.4083

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1760926E-01  (-0.1865550E-01)
 number of electron    3071.9999401 magnetization 
 augmentation part      927.9491439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4403
  1.4113  1.2915  1.2915  1.0671  1.0671  1.0262  0.7678  0.6933  0.5358  0.5358
  0.4242  0.4242  0.4198  0.3512  0.0784  0.0851  0.1045  0.2982  0.2982  0.1211
  0.1442  0.1481  0.1582  0.2487  0.2487  0.2531  0.2531  0.1840  0.1969  0.1969
  0.1940  0.2067  0.2185  0.2327  0.2327

  free energy =  -0.196937753414E+04  energy without entropy=  -0.196955501538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3997: real time    0.1059
    SETDIJ:  cpu time    0.3254: real time    0.0814
     EDDAV:  cpu time  125.0596: real time   31.6035
       DOS:  cpu time    0.0162: real time    0.0041
    CHARGE:  cpu time    1.6388: real time    0.4098
    MIXING:  cpu time    0.1231: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  127.5614: real time   32.2351

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2439126E-03  (-0.9181305E-03)
 number of electron    3071.9999402 magnetization 
 augmentation part      927.9505312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4452
  1.3686  1.3371  1.3371  1.1372  1.1372  0.9577  0.6548  0.6548  0.7349  0.7349
  0.4370  0.4370  0.4203  0.3496  0.0782  0.0851  0.1042  0.3008  0.3008  0.1208
  0.1429  0.1479  0.1600  0.2492  0.2492  0.2506  0.2506  0.2343  0.2289  0.2289
  0.1840  0.1955  0.1955  0.1976  0.2112  0.2112

  free energy =  -0.196937729023E+04  energy without entropy=  -0.196955552946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4499: real time    0.1242
    SETDIJ:  cpu time    0.3302: real time    0.0830
     EDDAV:  cpu time  123.3440: real time   31.1678
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6187: real time    0.4049
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  125.8885: real time   31.8164

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3120070E-04  (-0.1690323E-03)
 number of electron    3071.9999401 magnetization 
 augmentation part      927.9503141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4495
  1.4437  1.4437  1.3645  1.1680  1.1680  0.8689  0.7040  0.7040  0.7434  0.7280
  0.4466  0.4466  0.4236  0.0781  0.0844  0.3473  0.3213  0.3213  0.1040  0.1189
  0.1461  0.1481  0.2561  0.2561  0.2457  0.2457  0.2612  0.1578  0.2444  0.2302
  0.2302  0.1838  0.1900  0.1988  0.1988  0.2093  0.2016

  free energy =  -0.196937725903E+04  energy without entropy=  -0.196955519647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3958: real time    0.1033
    SETDIJ:  cpu time    0.3247: real time    0.0815
     EDDAV:  cpu time   98.9314: real time   25.0580
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   99.6685: real time   25.2469

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.5412381E-04  (-0.6135756E-04)
 number of electron    3071.9999401 magnetization 
 augmentation part      927.9503141 magnetization 

  free energy =  -0.196937720491E+04  energy without entropy=  -0.196955525051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6135: real time    0.4036
    FORLOC:  cpu time    0.5453: real time    0.1374
    FORNL :  cpu time    8.6924: real time    2.1723
    FORCOR:  cpu time    1.0466: real time    0.2613
    FORHAR:  cpu time    0.6081: real time    0.1520
    MIXING:  cpu time    0.1303: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.37720491 eV

  energy  without entropy=    -1969.55525051  energy(sigma->0) =    -1969.43655344
 
 d Force = 0.4899400E-01[-0.741E-01, 0.172E+00]  d Energy = 0.5068662E-01-0.169E-02
 d Force = 0.8121546E+01[-0.269E+01, 0.189E+02]  d Ewald  = 0.8121795E+01-0.249E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0902: real time    0.2832


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0366: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.377205  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.008005 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4906: real time   10.9326
    FEWALD:  cpu time    0.1500: real time    0.0380
    ORTHCH:  cpu time   14.1340: real time    3.5379
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  675.7082: real time  172.0374


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7105: real time    0.1782
    SETDIJ:  cpu time    0.8077: real time    0.2020
     EDDAV:  cpu time  121.8812: real time   30.8327
       DOS:  cpu time    0.7228: real time    0.1885
    CHARGE:  cpu time    1.5468: real time    0.3890
    MIXING:  cpu time    0.0485: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time  125.7193: real time   31.8032

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.3138417E-01  (-0.1874333E-01)
 number of electron    3072.0000033 magnetization 
 augmentation part      927.9383584 magnetization 

  free energy =  -0.196940864320E+04  energy without entropy=  -0.196958891223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4848: real time    0.1290
    SETDIJ:  cpu time    0.3418: real time    0.0869
     EDDAV:  cpu time  124.2507: real time   31.3938
       DOS:  cpu time    0.0191: real time    0.0050
    CHARGE:  cpu time    1.6315: real time    0.4079
    MIXING:  cpu time    0.1379: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  126.8661: real time   32.0572

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1748356E-01  (-0.1776704E-01)
 number of electron    3072.0000033 magnetization 
 augmentation part      927.9355966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4597
  1.6622  1.3518  1.3518  1.2322  1.2322  0.8564  0.8564  0.8658  0.7095  0.7095
  0.5321  0.5321  0.4493  0.3871  0.3871  0.0780  0.0821  0.3271  0.3095  0.1040
  0.1161  0.2598  0.2598  0.2595  0.2462  0.2462  0.1454  0.1458  0.1565  0.2403
  0.2333  0.2206  0.1825  0.2149  0.2097  0.1901  0.1901  0.1983  0.1983

  free energy =  -0.196942612676E+04  energy without entropy=  -0.196960598850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4435: real time    0.1170
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  119.9888: real time   30.3341
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6184: real time    0.4050
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  122.5441: real time   30.9797

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.6145215E-03  (-0.1030004E-02)
 number of electron    3072.0000032 magnetization 
 augmentation part      927.9331520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4503
  1.5690  1.1617  1.1617  1.0194  1.0194  0.9571  0.8128  0.8128  0.8155  0.5791
  0.5791  0.5167  0.3823  0.3625  0.0790  0.0854  0.1090  0.1174  0.1428  0.1534
  0.1534  0.2730  0.2592  0.2592  0.2407  0.2407  0.2382  0.2382  0.1840  0.2156
  0.2156  0.2140  0.2032  0.1947  0.1935

  free energy =  -0.196942551223E+04  energy without entropy=  -0.196960577124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4101: real time    0.1075
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  128.7485: real time   32.5265
       DOS:  cpu time    0.0161: real time    0.0052
    CHARGE:  cpu time    1.6319: real time    0.4066
    MIXING:  cpu time    0.1234: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  131.2570: real time   33.1585

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.1058397E-03  (-0.2015377E-03)
 number of electron    3072.0000032 magnetization 
 augmentation part      927.9344578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4469
  1.5687  1.2131  1.2131  1.0230  1.0230  0.9566  0.8050  0.8050  0.8295  0.5771
  0.5771  0.5289  0.3829  0.3618  0.0784  0.0845  0.1038  0.1175  0.2477  0.2477
  0.2676  0.2577  0.2577  0.1474  0.1474  0.1530  0.2479  0.2364  0.1814  0.1837
  0.2251  0.2251  0.1937  0.2022  0.2022  0.2150

  free energy =  -0.196942561807E+04  energy without entropy=  -0.196960590247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4009: real time    0.1044
    SETDIJ:  cpu time    0.3344: real time    0.0845
     EDDAV:  cpu time  100.2157: real time   25.3824
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6260: real time    0.4066
    MIXING:  cpu time    0.1292: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  102.7254: real time   26.0153

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1272601E-03  (-0.7548712E-04)
 number of electron    3072.0000032 magnetization 
 augmentation part      927.9342882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4478
  1.5749  1.2836  1.2836  1.0284  1.0284  0.9675  0.8125  0.8125  0.8067  0.5935
  0.5935  0.5103  0.4004  0.3395  0.3395  0.0788  0.0849  0.0987  0.1121  0.2826
  0.1371  0.2630  0.2630  0.2479  0.2479  0.1460  0.1527  0.1630  0.2389  0.2389
  0.2313  0.1868  0.1936  0.1936  0.2073  0.2073  0.2196

  free energy =  -0.196942549081E+04  energy without entropy=  -0.196960573561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4646: real time    0.1237
    SETDIJ:  cpu time    0.3284: real time    0.0824
     EDDAV:  cpu time   73.5119: real time   18.7001
       DOS:  cpu time    0.0192: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   74.3219: real time   18.9104

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1310761E-04  (-0.1615145E-04)
 number of electron    3072.0000032 magnetization 
 augmentation part      927.9342882 magnetization 

  free energy =  -0.196942547771E+04  energy without entropy=  -0.196960557942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6221: real time    0.4056
    FORLOC:  cpu time    0.5453: real time    0.1364
    FORNL :  cpu time    8.6392: real time    2.1602
    FORCOR:  cpu time    1.0536: real time    0.2643
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1294: real time    0.0324
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.42547771 eV

  energy  without entropy=    -1969.60557942  energy(sigma->0) =    -1969.48551161
 
 d Force = 0.4673284E-01[-0.751E-01, 0.169E+00]  d Energy = 0.4827280E-01-0.154E-02
 d Force = 0.7248264E+01[-0.356E+01, 0.181E+02]  d Ewald  = 0.7248401E+01-0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0956: real time    0.2850


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0667: real time    0.0229

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.425478  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.056277 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4345: real time   10.9526
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.0917: real time    3.5252
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  750.4453: real time  191.0637


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0985: real time    0.2770
    SETDIJ:  cpu time    0.9488: real time    0.2375
     EDDAV:  cpu time  124.5525: real time   31.5014
       DOS:  cpu time    0.7155: real time    0.1805
    CHARGE:  cpu time    1.5614: real time    0.3926
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  128.9263: real time   32.6015

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2462060E-01  (-0.2016601E-01)
 number of electron    3072.0000377 magnetization 
 augmentation part      927.9134964 magnetization 

  free energy =  -0.196945011142E+04  energy without entropy=  -0.196963255683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4107: real time    0.1075
    SETDIJ:  cpu time    0.3332: real time    0.0841
     EDDAV:  cpu time  125.8119: real time   31.7892
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6389: real time    0.4099
    MIXING:  cpu time    0.1380: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  128.3492: real time   32.4294

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1944864E-01  (-0.1997377E-01)
 number of electron    3072.0000377 magnetization 
 augmentation part      927.9200029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4590
  1.5880  1.4284  1.4284  1.1590  0.9567  0.8499  0.8499  0.8344  0.7675  0.7675
  0.6099  0.6099  0.5738  0.3942  0.3942  0.0768  0.0827  0.0917  0.1138  0.1389
  0.1425  0.1508  0.1599  0.2922  0.2438  0.2438  0.2744  0.2668  0.2577  0.2577
  0.2356  0.2260  0.2260  0.1854  0.2170  0.2090  0.2043  0.1947  0.1967

  free energy =  -0.196946956005E+04  energy without entropy=  -0.196965177226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4234: real time    0.1110
    SETDIJ:  cpu time    0.3307: real time    0.0831
     EDDAV:  cpu time  121.5629: real time   30.7257
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6284: real time    0.4072
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  124.1117: real time   31.3686

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2410227E-03  (-0.8515107E-03)
 number of electron    3072.0000377 magnetization 
 augmentation part      927.9222216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4614
  1.5027  1.5027  1.4880  0.8989  0.8989  0.8727  0.8150  0.8150  0.6688  0.6688
  0.5402  0.5402  0.4856  0.0909  0.0909  0.3188  0.1208  0.2759  0.2400  0.2400
  0.2609  0.2572  0.2572  0.2367  0.2367  0.1432  0.1500  0.1503  0.1614  0.2211
  0.2096  0.2051  0.1960  0.1960  0.1941

  free energy =  -0.196946931903E+04  energy without entropy=  -0.196965154662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4120: real time    0.1075
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  124.4785: real time   31.4567
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6372: real time    0.4094
    MIXING:  cpu time    0.1232: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  126.9956: real time   32.0908

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.5132257E-04  (-0.1395354E-03)
 number of electron    3072.0000377 magnetization 
 augmentation part      927.9246980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4568
  1.5107  1.5107  1.4874  0.9139  0.9139  0.8917  0.8027  0.8027  0.6726  0.5428
  0.5428  0.5730  0.5730  0.0910  0.0910  0.3188  0.1203  0.2819  0.2819  0.2402
  0.2402  0.1417  0.1461  0.1501  0.1586  0.2620  0.2516  0.2516  0.2328  0.2328
  0.2197  0.2085  0.1985  0.1985  0.1936  0.1958

  free energy =  -0.196946937035E+04  energy without entropy=  -0.196965149371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4311: real time    0.1162
    SETDIJ:  cpu time    0.3289: real time    0.0826
     EDDAV:  cpu time   85.2925: real time   21.6472
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   86.0706: real time   21.8507

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.5767948E-04  (-0.3665731E-04)
 number of electron    3072.0000377 magnetization 
 augmentation part      927.9246980 magnetization 

  free energy =  -0.196946931267E+04  energy without entropy=  -0.196965157296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6074: real time    0.4019
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6700: real time    2.1691
    FORCOR:  cpu time    1.0487: real time    0.2621
    FORHAR:  cpu time    0.6103: real time    0.1527
    MIXING:  cpu time    0.1258: real time    0.0314
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.46931267 eV

  energy  without entropy=    -1969.65157296  energy(sigma->0) =    -1969.53006610
 
 d Force = 0.4345161E-01[-0.803E-01, 0.167E+00]  d Energy = 0.4383497E-01-0.383E-03
 d Force = 0.6377194E+01[-0.442E+01, 0.172E+02]  d Ewald  = 0.6377235E+01-0.402E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0615: real time    0.2733


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0659: real time    0.0240

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.469313  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.100112 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2614: real time   10.9162
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.6861: real time    3.4242
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  661.2347: real time  168.4188


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3865: real time    0.0968
    SETDIJ:  cpu time    1.3144: real time    0.3291
     EDDAV:  cpu time  117.4274: real time   29.7558
       DOS:  cpu time    0.4757: real time    0.1190
    CHARGE:  cpu time    1.5771: real time    0.3943
    MIXING:  cpu time    0.0471: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  121.2308: real time   30.7077

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.2185339E-01  (-0.1889067E-01)
 number of electron    3072.0000522 magnetization 
 augmentation part      927.9237790 magnetization 

  free energy =  -0.196949122374E+04  energy without entropy=  -0.196967529693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1088
    SETDIJ:  cpu time    0.3282: real time    0.0822
     EDDAV:  cpu time  124.1092: real time   31.3630
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6147: real time    0.4038
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  126.6127: real time   31.9953

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2077469E-01  (-0.1921432E-01)
 number of electron    3072.0000523 magnetization 
 augmentation part      927.9251188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4533
  1.4997  1.4997  1.4988  0.9475  0.9475  0.8138  0.8138  0.7587  0.7587  0.6628
  0.6628  0.5545  0.5545  0.4270  0.3207  0.0905  0.0905  0.1234  0.2789  0.2453
  0.2453  0.1425  0.1425  0.1521  0.1521  0.2629  0.2550  0.2432  0.2432  0.2341
  0.2341  0.1683  0.2048  0.2048  0.2082  0.1953  0.1953  0.1926

  free energy =  -0.196951199843E+04  energy without entropy=  -0.196969612736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3927: real time    0.1060
    SETDIJ:  cpu time    0.3332: real time    0.0816
     EDDAV:  cpu time  126.7438: real time   32.0258
       DOS:  cpu time    0.0183: real time    0.0046
    CHARGE:  cpu time    1.6291: real time    0.4073
    MIXING:  cpu time    0.1365: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  129.2534: real time   32.6594

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3877147E-02  (-0.2665109E-02)
 number of electron    3072.0000522 magnetization 
 augmentation part      927.9211309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4510
  1.5068  1.5068  1.5085  0.9489  0.9489  0.7774  0.7774  0.7957  0.7957  0.6733
  0.6733  0.5650  0.5650  0.4591  0.3294  0.0897  0.0897  0.1156  0.2812  0.2812
  0.1391  0.1391  0.1476  0.1476  0.1628  0.2444  0.2444  0.2609  0.2546  0.2458
  0.2458  0.2323  0.2323  0.2082  0.2082  0.2077  0.1901  0.1946  0.1946

  free energy =  -0.196950812129E+04  energy without entropy=  -0.196969272609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4149: real time    0.1084
    SETDIJ:  cpu time    0.3323: real time    0.0838
     EDDAV:  cpu time  136.1869: real time   34.3845
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6216: real time    0.4057
    MIXING:  cpu time    0.1493: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  138.7220: real time   35.0239

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.4303362E-04  (-0.3414490E-03)
 number of electron    3072.0000522 magnetization 
 augmentation part      927.9190075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4405
  1.4372  1.4051  1.4051  0.8674  0.8519  0.8519  0.6413  0.6413  0.6911  0.5884
  0.5884  0.5105  0.5105  0.0909  0.0992  0.3157  0.3157  0.1138  0.1401  0.1401
  0.1563  0.1587  0.1587  0.2642  0.2515  0.2515  0.2542  0.2367  0.2367  0.2258
  0.1961  0.2036  0.2036  0.2044  0.2084

  free energy =  -0.196950807825E+04  energy without entropy=  -0.196969242825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4092: real time    0.1104
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  108.8388: real time   27.5432
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  109.5923: real time   27.7398

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.5128095E-05  (-0.8164787E-04)
 number of electron    3072.0000522 magnetization 
 augmentation part      927.9190075 magnetization 

  free energy =  -0.196950808338E+04  energy without entropy=  -0.196969261039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6216: real time    0.4054
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6639: real time    2.1670
    FORCOR:  cpu time    1.0512: real time    0.2627
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1216: real time    0.0305
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.50808338 eV

  energy  without entropy=    -1969.69261039  energy(sigma->0) =    -1969.56959238
 
 d Force = 0.3869418E-01[-0.841E-01, 0.162E+00]  d Energy = 0.3877071E-01-0.765E-04
 d Force = 0.5526313E+01[-0.526E+01, 0.163E+02]  d Ewald  = 0.5526252E+01 0.612E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0716: real time    0.2771


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0161: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.508083  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.138883 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6642: real time   10.9825
    FEWALD:  cpu time    0.1509: real time    0.0384
    ORTHCH:  cpu time   14.1197: real time    3.5308
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  692.5644: real time  176.2584


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.1991
    SETDIJ:  cpu time    1.0836: real time    0.2718
     EDDAV:  cpu time  117.5843: real time   29.7453
       DOS:  cpu time    0.3098: real time    0.1176
    CHARGE:  cpu time    1.5612: real time    0.3924
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  121.3560: real time   30.7383

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1708584E-01  (-0.1808418E-01)
 number of electron    3072.0000676 magnetization 
 augmentation part      927.9159898 magnetization 

  free energy =  -0.196952516409E+04  energy without entropy=  -0.196971153739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4157: real time    0.1117
    SETDIJ:  cpu time    0.3375: real time    0.0854
     EDDAV:  cpu time  124.2166: real time   31.3911
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6381: real time    0.4096
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  126.7538: real time   32.0344

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1774348E-01  (-0.1811903E-01)
 number of electron    3072.0000676 magnetization 
 augmentation part      927.9156171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4340
  1.4162  1.4162  1.4377  0.8551  0.8551  0.8605  0.8075  0.6547  0.6547  0.6075
  0.6075  0.4788  0.4296  0.3351  0.3351  0.0902  0.0951  0.3154  0.1112  0.1381
  0.1381  0.2670  0.2590  0.2590  0.1509  0.1573  0.1622  0.2506  0.2292  0.2292
  0.1968  0.2010  0.2038  0.2038  0.2203  0.2116  0.2152

  free energy =  -0.196954290757E+04  energy without entropy=  -0.196972957821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4201: real time    0.1129
    SETDIJ:  cpu time    0.3270: real time    0.0820
     EDDAV:  cpu time  118.7145: real time   30.0149
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6245: real time    0.4065
    MIXING:  cpu time    0.1317: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  121.2347: real time   30.6537

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.5582310E-03  (-0.8978069E-03)
 number of electron    3072.0000676 magnetization 
 augmentation part      927.9144557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4405
  1.4273  1.4273  1.4411  0.8834  0.8834  0.6953  0.6953  0.8497  0.8056  0.6540
  0.6540  0.5428  0.5428  0.4374  0.3219  0.3219  0.0919  0.0919  0.1040  0.1278
  0.1346  0.1512  0.1512  0.1580  0.2656  0.2551  0.2551  0.2507  0.2292  0.2292
  0.2323  0.2166  0.2166  0.1949  0.1949  0.2034  0.2034  0.1999

  free energy =  -0.196954234934E+04  energy without entropy=  -0.196972858035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4823: real time    0.1360
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  124.5307: real time   31.4767
       DOS:  cpu time    0.0218: real time    0.0059
    CHARGE:  cpu time    1.6268: real time    0.4072
    MIXING:  cpu time    0.1494: real time    0.0384
    --------------------------------------------
      LOOP:  cpu time  127.1456: real time   32.1486

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2740562E-04  (-0.1457753E-03)
 number of electron    3072.0000676 magnetization 
 augmentation part      927.9149699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4424
  1.4337  1.4337  1.4361  0.9314  0.8695  0.8695  0.7631  0.7631  0.8020  0.6679
  0.6679  0.5659  0.5659  0.4363  0.3464  0.0908  0.0935  0.1009  0.3088  0.1345
  0.1345  0.2618  0.2618  0.2569  0.2569  0.1434  0.1508  0.1549  0.2488  0.2234
  0.2234  0.2293  0.2140  0.2140  0.1906  0.2044  0.2044  0.1992  0.1992

  free energy =  -0.196954237675E+04  energy without entropy=  -0.196972863368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5098: real time    0.1397
    SETDIJ:  cpu time    0.3316: real time    0.0834
     EDDAV:  cpu time   88.2771: real time   22.3948
       DOS:  cpu time    0.0186: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   89.1297: real time   22.6203

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6338884E-04  (-0.4176910E-04)
 number of electron    3072.0000676 magnetization 
 augmentation part      927.9149699 magnetization 

  free energy =  -0.196954231336E+04  energy without entropy=  -0.196972861423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6111: real time    0.4029
    FORLOC:  cpu time    0.5666: real time    0.1421
    FORNL :  cpu time    8.6495: real time    2.1634
    FORCOR:  cpu time    1.0485: real time    0.2620
    FORHAR:  cpu time    0.6079: real time    0.1521
    MIXING:  cpu time    0.1464: real time    0.0366
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.54231336 eV

  energy  without entropy=    -1969.72861423  energy(sigma->0) =    -1969.60441365
 
 d Force = 0.3432935E-01[-0.890E-01, 0.158E+00]  d Energy = 0.3422998E-01 0.994E-04
 d Force = 0.4731841E+01[-0.603E+01, 0.155E+02]  d Ewald  = 0.4731667E+01 0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0886: real time    0.2831


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0352: real time    0.0127

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.542313  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.173113 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2448: real time   10.9358
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.6920: real time    3.4247
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  652.2744: real time  166.2617


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1787: real time    0.2974
    SETDIJ:  cpu time    1.2817: real time    0.3205
     EDDAV:  cpu time  122.2284: real time   30.9233
       DOS:  cpu time    0.7213: real time    0.1867
    CHARGE:  cpu time    1.5658: real time    0.3948
    MIXING:  cpu time    0.0446: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  127.0240: real time   32.1348

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1269089E-01  (-0.1854540E-01)
 number of electron    3072.0000865 magnetization 
 augmentation part      927.9126613 magnetization 

  free energy =  -0.196955506764E+04  energy without entropy=  -0.196974290344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4068: real time    0.1098
    SETDIJ:  cpu time    0.3296: real time    0.0828
     EDDAV:  cpu time  123.9463: real time   31.3260
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6218: real time    0.4059
    MIXING:  cpu time    0.1256: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  126.4468: real time   31.9596

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1891085E-01  (-0.1859484E-01)
 number of electron    3072.0000865 magnetization 
 augmentation part      927.9083381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4482
  1.5520  1.4483  1.4483  0.9349  0.9349  0.8413  0.8413  0.5775  0.5775  0.6153
  0.6153  0.5819  0.4713  0.3474  0.0916  0.0941  0.1153  0.2997  0.1374  0.1374
  0.1506  0.2527  0.2527  0.2565  0.2565  0.2325  0.2325  0.2318  0.1867  0.1953
  0.1953  0.2096  0.2096  0.2080  0.2057  0.1969

  free energy =  -0.196957397850E+04  energy without entropy=  -0.196976221735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4221: real time    0.1106
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  128.1471: real time   32.3800
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6328: real time    0.4085
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  130.6743: real time   33.0174

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.1032114E-02  (-0.1165068E-02)
 number of electron    3072.0000865 magnetization 
 augmentation part      927.9090393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4496
  1.5577  1.5084  1.5084  0.9535  0.9535  0.8296  0.8296  0.6380  0.6380  0.5766
  0.5766  0.5116  0.5116  0.3735  0.3735  0.0927  0.0927  0.1149  0.1199  0.2888
  0.1379  0.1511  0.2539  0.2539  0.2571  0.2571  0.1727  0.2161  0.2161  0.2241
  0.2241  0.2233  0.1910  0.1975  0.2035  0.2024  0.2024

  free energy =  -0.196957294638E+04  energy without entropy=  -0.196976050634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4105: real time    0.1076
    SETDIJ:  cpu time    0.3431: real time    0.0874
     EDDAV:  cpu time  125.9299: real time   31.8198
       DOS:  cpu time    0.0245: real time    0.0068
    CHARGE:  cpu time    1.6153: real time    0.4041
    MIXING:  cpu time    0.1330: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  128.4634: real time   32.4616

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1216348E-04  (-0.1994000E-03)
 number of electron    3072.0000865 magnetization 
 augmentation part      927.9064583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4490
  1.5467  1.5467  1.5602  0.9651  0.9651  0.8233  0.8233  0.6634  0.6634  0.5767
  0.5767  0.5454  0.5454  0.4209  0.3595  0.0911  0.0938  0.1047  0.1275  0.1309
  0.2909  0.1495  0.2524  0.2524  0.2586  0.2586  0.1666  0.2229  0.2229  0.2291
  0.2253  0.1871  0.2165  0.1966  0.1966  0.2059  0.2037  0.1981

  free energy =  -0.196957293422E+04  energy without entropy=  -0.196976104218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5397: real time    0.1554
    SETDIJ:  cpu time    0.3340: real time    0.0844
     EDDAV:  cpu time   89.2664: real time   22.6494
       DOS:  cpu time    0.0275: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   90.1660: real time   22.8948

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.6519188E-04  (-0.4337285E-04)
 number of electron    3072.0000865 magnetization 
 augmentation part      927.9064583 magnetization 

  free energy =  -0.196957286903E+04  energy without entropy=  -0.196976084445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5929: real time    0.3983
    FORLOC:  cpu time    0.5509: real time    0.1378
    FORNL :  cpu time    8.6774: real time    2.1705
    FORCOR:  cpu time    1.0565: real time    0.2644
    FORHAR:  cpu time    0.6119: real time    0.1533
    MIXING:  cpu time    0.1342: real time    0.0336
    OFIELD:  cpu time    0.0014: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.57286903 eV

  energy  without entropy=    -1969.76084445  energy(sigma->0) =    -1969.63552750
 
 d Force = 0.2973172E-01[-0.937E-01, 0.153E+00]  d Energy = 0.3055567E-01-0.824E-03
 d Force = 0.4026255E+01[-0.671E+01, 0.148E+02]  d Ewald  = 0.4025900E+01 0.356E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0707: real time    0.2766


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.572869  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.203669 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5974: real time   10.9159
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.1228: real time    3.5367
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  670.6280: real time  170.7451


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1060
    SETDIJ:  cpu time    1.3589: real time    0.3399
     EDDAV:  cpu time  116.2818: real time   29.4066
       DOS:  cpu time    0.7304: real time    0.1956
    CHARGE:  cpu time    1.5536: real time    0.3911
    MIXING:  cpu time    0.0481: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  120.3834: real time   30.4519

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1033854E-01  (-0.1646921E-01)
 number of electron    3072.0001074 magnetization 
 augmentation part      927.8966178 magnetization 

  free energy =  -0.196958327276E+04  energy without entropy=  -0.196977239974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4076: real time    0.1078
    SETDIJ:  cpu time    0.3270: real time    0.0820
     EDDAV:  cpu time  125.6052: real time   31.7339
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6320: real time    0.4085
    MIXING:  cpu time    0.1513: real time    0.0379
    --------------------------------------------
      LOOP:  cpu time  128.1412: real time   32.3747

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1624938E-01  (-0.1668692E-01)
 number of electron    3072.0001075 magnetization 
 augmentation part      927.8981978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4296
  1.2961  1.2961  1.2873  0.8416  0.8416  0.8772  0.8772  0.5449  0.5449  0.5533
  0.5533  0.5013  0.5013  0.3455  0.0912  0.1079  0.1177  0.1177  0.1425  0.2966
  0.2522  0.2522  0.2592  0.2492  0.2492  0.1812  0.1906  0.1962  0.1962  0.2284
  0.2017  0.2017  0.2051  0.2153  0.2212

  free energy =  -0.196959952213E+04  energy without entropy=  -0.196978923918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5013: real time    0.1352
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  126.4062: real time   31.9416
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6130: real time    0.4036
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  128.9883: real time   32.5975

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2377945E-03  (-0.7992570E-03)
 number of electron    3072.0001074 magnetization 
 augmentation part      927.9007858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4283
  1.2991  1.2991  1.2962  0.8448  0.8448  0.8792  0.8792  0.5666  0.5666  0.5345
  0.5345  0.5565  0.5565  0.3544  0.0912  0.1076  0.1076  0.1224  0.2933  0.2933
  0.1412  0.2713  0.2545  0.2545  0.1719  0.2362  0.2362  0.1845  0.1948  0.1948
  0.2205  0.2186  0.2097  0.2016  0.2016  0.1987

  free energy =  -0.196959928434E+04  energy without entropy=  -0.196978877337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4284: real time    0.1141
    SETDIJ:  cpu time    0.3326: real time    0.0841
     EDDAV:  cpu time  123.3172: real time   31.1660
       DOS:  cpu time    0.0290: real time    0.0083
    CHARGE:  cpu time    1.6252: real time    0.4064
    MIXING:  cpu time    0.1290: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  125.8618: real time   31.8114

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2376683E-04  (-0.1620530E-03)
 number of electron    3072.0001075 magnetization 
 augmentation part      927.9023420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4254
  1.3229  1.3229  1.2950  0.8507  0.8507  0.8033  0.8033  0.6474  0.6474  0.5814
  0.5814  0.5231  0.5231  0.3568  0.3427  0.0896  0.1058  0.1058  0.1206  0.2944
  0.1375  0.1451  0.2650  0.2561  0.2561  0.2368  0.2368  0.1845  0.1877  0.1962
  0.1962  0.2203  0.2203  0.2202  0.2021  0.2021  0.2072

  free energy =  -0.196959926057E+04  energy without entropy=  -0.196978849197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4240: real time    0.1109
    SETDIJ:  cpu time    0.3333: real time    0.0840
     EDDAV:  cpu time   84.0418: real time   21.3383
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   84.8158: real time   21.5374

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4971639E-04  (-0.4245243E-04)
 number of electron    3072.0001075 magnetization 
 augmentation part      927.9023420 magnetization 

  free energy =  -0.196959921086E+04  energy without entropy=  -0.196978869822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6012: real time    0.4003
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6196: real time    2.1561
    FORCOR:  cpu time    1.0519: real time    0.2628
    FORHAR:  cpu time    0.6080: real time    0.1521
    MIXING:  cpu time    0.1301: real time    0.0325
    OFIELD:  cpu time    0.0019: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.59921086 eV

  energy  without entropy=    -1969.78869822  energy(sigma->0) =    -1969.66237331
 
 d Force = 0.2592229E-01[-0.969E-01, 0.149E+00]  d Energy = 0.2634183E-01-0.420E-03
 d Force = 0.3399916E+01[-0.731E+01, 0.141E+02]  d Ewald  = 0.3399484E+01 0.432E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0801: real time    0.2798


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.599211  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.230011 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4721: real time   10.9028
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   13.8529: real time    3.4642
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  655.1196: real time  166.8150


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0771: real time    0.2723
    SETDIJ:  cpu time    1.2922: real time    0.3239
     EDDAV:  cpu time  116.8745: real time   29.5689
       DOS:  cpu time    0.4993: real time    0.1249
    CHARGE:  cpu time    1.5973: real time    0.3995
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  121.3902: real time   30.7020

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.9519400E-02  (-0.1653225E-01)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.9038773 magnetization 

  free energy =  -0.196960877997E+04  energy without entropy=  -0.196979956000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3942: real time    0.1057
    SETDIJ:  cpu time    0.3451: real time    0.0851
     EDDAV:  cpu time  125.5880: real time   31.7373
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6205: real time    0.4052
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.1022: real time   32.3719

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1620490E-01  (-0.1659396E-01)
 number of electron    3072.0001205 magnetization 
 augmentation part      927.8985090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4236
  1.3476  1.3476  1.2970  0.8651  0.8651  0.7746  0.7746  0.6429  0.6429  0.5760
  0.5760  0.5861  0.5861  0.4129  0.4129  0.3576  0.0867  0.0975  0.1064  0.1064
  0.1354  0.1427  0.2714  0.2714  0.1702  0.2555  0.2469  0.2469  0.2339  0.2339
  0.1857  0.1977  0.1977  0.2007  0.2007  0.2117  0.2117  0.2217  0.2217

  free energy =  -0.196962498487E+04  energy without entropy=  -0.196981519301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4274: real time    0.1129
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  123.1805: real time   31.1333
       DOS:  cpu time    0.0191: real time    0.0050
    CHARGE:  cpu time    1.6308: real time    0.4079
    MIXING:  cpu time    0.1495: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  125.7354: real time   31.7787

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1728566E-03  (-0.6253864E-03)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.8966266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4157
  1.2315  1.0781  1.0781  0.9486  0.9486  0.7249  0.7249  0.6732  0.6732  0.4904
  0.4904  0.5065  0.5065  0.3738  0.3164  0.0876  0.1011  0.1106  0.1106  0.1341
  0.1591  0.2601  0.2601  0.2513  0.2265  0.2265  0.1819  0.1966  0.2007  0.2007
  0.2053  0.2053  0.2274  0.2156  0.2218

  free energy =  -0.196962481201E+04  energy without entropy=  -0.196981563393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8272: real time    1.1522
    SETDIJ:  cpu time    0.3266: real time    0.0817
     EDDAV:  cpu time  117.9142: real time   29.8201
       DOS:  cpu time    0.4955: real time    0.1637
    CHARGE:  cpu time    1.5273: real time    0.3923
    MIXING:  cpu time    0.1447: real time    0.0380
    --------------------------------------------
      LOOP:  cpu time  121.3343: real time   31.6811

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.2145313E-04  (-0.1120239E-03)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.8968244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4162
  1.2307  1.0552  1.0552  1.0523  1.0523  0.7325  0.7325  0.6755  0.6755  0.4840
  0.4840  0.5200  0.5200  0.3796  0.3099  0.3099  0.0868  0.0991  0.1091  0.1091
  0.1335  0.1572  0.1722  0.2492  0.2492  0.2450  0.2245  0.2245  0.1917  0.2008
  0.2008  0.2020  0.2055  0.2185  0.2185  0.2168

  free energy =  -0.196962483347E+04  energy without entropy=  -0.196981492978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   5)  ---------------------------------------


    POTLOK:  cpu time   80.3985: real time 3074.6143
    SETDIJ:  cpu time    0.3274: real time    0.0823
     EDDAV:  cpu time   89.1662: real time   22.6155
       DOS:  cpu time    0.0177: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  169.8093: real time 3097.2830

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.6700656E-04  (-0.4367372E-04)
 number of electron    3072.0001206 magnetization 
 augmentation part      927.8968244 magnetization 

  free energy =  -0.196962476646E+04  energy without entropy=  -0.196981541075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6118: real time    0.4030
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6140: real time    2.1547
    FORCOR:  cpu time    1.0399: real time    0.2618
    FORHAR:  cpu time    0.6150: real time    0.1516
    MIXING:  cpu time    0.1249: real time    0.0312
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.62476646 eV

  energy  without entropy=    -1969.81541075  energy(sigma->0) =    -1969.68831456
 
 d Force = 0.2435047E-01[-0.977E-01, 0.146E+00]  d Energy = 0.2555560E-01-0.121E-02
 d Force = 0.2887072E+01[-0.780E+01, 0.136E+02]  d Ewald  = 0.2886571E+01 0.501E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2354: real time    1.6427


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.624766  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.255566 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.1632: real time   23.3520
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.8723: real time    3.4695
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  733.3628: real time 3255.7291


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1790: real time    0.2971
    SETDIJ:  cpu time    1.2017: real time    0.3012
     EDDAV:  cpu time  119.3263: real time   30.1638
       DOS:  cpu time    0.3658: real time    0.1034
    CHARGE:  cpu time    1.5741: real time    0.3958
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  123.6969: real time   31.2739

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.7389167E-02  (-0.1917353E-01)
 number of electron    3072.0001138 magnetization 
 augmentation part      927.8903955 magnetization 

  free energy =  -0.196963222263E+04  energy without entropy=  -0.196982251598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4133: real time    0.1080
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  125.3717: real time   31.6810
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6218: real time    0.4077
    MIXING:  cpu time    0.1318: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  127.8824: real time   32.3159

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1832328E-01  (-0.1852871E-01)
 number of electron    3072.0001138 magnetization 
 augmentation part      927.8897234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4285
  1.2644  1.2644  1.2676  1.0266  1.0266  0.7717  0.7717  0.7322  0.7322  0.5786
  0.5786  0.4902  0.4902  0.4229  0.3269  0.3269  0.0859  0.0986  0.1103  0.1103
  0.1349  0.1516  0.1614  0.2651  0.2651  0.2512  0.2247  0.2247  0.2385  0.2385
  0.2214  0.2214  0.1899  0.2012  0.2012  0.2130  0.2012  0.2012

  free energy =  -0.196965054592E+04  energy without entropy=  -0.196984237950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4103: real time    0.1076
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  119.9945: real time   30.3348
       DOS:  cpu time    0.0155: real time    0.0040
    CHARGE:  cpu time    1.6194: real time    0.4052
    MIXING:  cpu time    0.1373: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  123.0365: real time   79.1061

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3706916E-03  (-0.7906643E-03)
 number of electron    3072.0001138 magnetization 
 augmentation part      927.8895849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4305
  1.2711  1.2711  1.1946  1.0630  1.0630  0.7729  0.7729  0.7641  0.7641  0.5643
  0.5643  0.5121  0.5121  0.4492  0.3892  0.3433  0.3433  0.0858  0.0985  0.1102
  0.1102  0.1322  0.1577  0.1577  0.2594  0.2594  0.2480  0.2480  0.2253  0.2253
  0.1877  0.1998  0.1998  0.2000  0.2013  0.2201  0.2201  0.2082  0.2186

  free energy =  -0.196965017522E+04  energy without entropy=  -0.196984104239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8109: real time   49.0686
    SETDIJ:  cpu time    0.3360: real time    0.0850
     EDDAV:  cpu time  125.2638: real time   31.6566
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6343: real time    0.4078
    MIXING:  cpu time    0.1486: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  127.6760: real time   33.1210

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3796502E-04  (-0.1148938E-03)
 number of electron    3072.0001138 magnetization 
 augmentation part      927.8899475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4217
  1.2770  1.1835  1.1835  0.9744  0.9744  0.7580  0.6626  0.6626  0.6414  0.4984
  0.4984  0.4553  0.3994  0.3994  0.3309  0.0964  0.1078  0.1078  0.2851  0.1349
  0.1440  0.1557  0.2473  0.2473  0.2463  0.1873  0.1979  0.1979  0.2275  0.2162
  0.2162  0.2219  0.2083  0.2083  0.2046

  free energy =  -0.196965021319E+04  energy without entropy=  -0.196984149558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3968: real time    0.1063
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   86.5360: real time   21.9600
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.2767: real time   22.1525

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1138652E-04  (-0.3485152E-04)
 number of electron    3072.0001138 magnetization 
 augmentation part      927.8899475 magnetization 

  free energy =  -0.196965020180E+04  energy without entropy=  -0.196984128319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6010: real time    0.4003
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6235: real time    2.1569
    FORCOR:  cpu time    1.0515: real time    0.2633
    FORHAR:  cpu time    0.6073: real time    0.1518
    MIXING:  cpu time    0.1211: real time    0.0303
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.65020180 eV

  energy  without entropy=    -1969.84128319  energy(sigma->0) =    -1969.71389560
 
 d Force = 0.2542089E-01[-0.959E-01, 0.147E+00]  d Energy = 0.2543534E-01-0.145E-04
 d Force = 0.2489120E+01[-0.816E+01, 0.131E+02]  d Ewald  = 0.2488520E+01 0.600E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0912: real time    0.2838


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.650202  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.281002 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4890: real time   10.9470
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9949: real time    3.5001
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  656.6469: real time  216.0935


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7615: real time    0.1932
    SETDIJ:  cpu time    1.1752: real time    0.2973
     EDDAV:  cpu time  126.2707: real time   31.9057
       DOS:  cpu time    0.0183: real time    0.0046
    CHARGE:  cpu time    1.5908: real time    0.3978
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  129.8651: real time   32.8108

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.6022721E-02  (-0.2301843E-01)
 number of electron    3072.0000982 magnetization 
 augmentation part      927.8845655 magnetization 

  free energy =  -0.196965623591E+04  energy without entropy=  -0.196984773230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1076
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  123.8180: real time   31.2868
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6111: real time    0.4028
    MIXING:  cpu time    0.1302: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  126.3148: real time   31.9162

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2165143E-01  (-0.2211310E-01)
 number of electron    3072.0000983 magnetization 
 augmentation part      927.8806404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4232
  1.3133  1.2294  1.2294  1.0311  1.0311  0.8047  0.6644  0.6644  0.6934  0.5322
  0.5322  0.4533  0.3985  0.3985  0.0873  0.1067  0.1067  0.3137  0.3137  0.2883
  0.1347  0.1418  0.1547  0.2525  0.2525  0.1842  0.2354  0.2354  0.1949  0.1968
  0.1999  0.1999  0.2112  0.2112  0.2261  0.2169  0.2169

  free energy =  -0.196967788734E+04  energy without entropy=  -0.196986794944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4152: real time    0.1095
    SETDIJ:  cpu time    0.3289: real time    0.0827
     EDDAV:  cpu time  128.0911: real time   32.3633
       DOS:  cpu time    0.0182: real time    0.0046
    CHARGE:  cpu time    1.6337: real time    0.4088
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  130.6197: real time   33.0022

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.6067443E-03  (-0.1346730E-02)
 number of electron    3072.0000983 magnetization 
 augmentation part      927.8895912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4220
  1.3113  1.2456  1.2456  1.0424  1.0424  0.8490  0.6763  0.6763  0.6613  0.5427
  0.5427  0.4562  0.4219  0.4219  0.0800  0.3412  0.1069  0.1069  0.2944  0.2944
  0.1296  0.1351  0.2831  0.1489  0.1596  0.2488  0.2488  0.2338  0.2338  0.2168
  0.2168  0.1916  0.1963  0.1963  0.2016  0.2087  0.2087  0.2185

  free energy =  -0.196967728060E+04  energy without entropy=  -0.196986866319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3968: real time    0.1061
    SETDIJ:  cpu time    0.3331: real time    0.0840
     EDDAV:  cpu time  135.8469: real time   34.3064
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6271: real time    0.4047
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  138.3565: real time   34.9396

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.4226289E-04  (-0.2603668E-03)
 number of electron    3072.0000982 magnetization 
 augmentation part      927.8878439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4198
  1.3742  1.2265  1.2265  1.0394  1.0394  0.8473  0.6978  0.6978  0.5772  0.5772
  0.5946  0.4633  0.4633  0.4609  0.3581  0.0771  0.0903  0.1062  0.1062  0.2971
  0.2971  0.1349  0.2848  0.1489  0.1594  0.2484  0.2484  0.2345  0.2345  0.2308
  0.2183  0.2183  0.2086  0.2086  0.1907  0.1907  0.2013  0.2013  0.1938

  free energy =  -0.196967723833E+04  energy without entropy=  -0.196986804837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4048: real time    0.1054
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time   92.9016: real time   23.5582
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   93.6500: real time   23.7497

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.5170080E-04  (-0.5460589E-04)
 number of electron    3072.0000982 magnetization 
 augmentation part      927.8878439 magnetization 

  free energy =  -0.196967718663E+04  energy without entropy=  -0.196986820119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6070: real time    0.4018
    FORLOC:  cpu time    0.5511: real time    0.1378
    FORNL :  cpu time    8.6188: real time    2.1555
    FORCOR:  cpu time    1.0491: real time    0.2621
    FORHAR:  cpu time    0.5967: real time    0.1519
    MIXING:  cpu time    0.1443: real time    0.0363
    OFIELD:  cpu time    0.0002: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.67718663 eV

  energy  without entropy=    -1969.86820119  energy(sigma->0) =    -1969.74085815
 
 d Force = 0.2694914E-01[-0.956E-01, 0.149E+00]  d Energy = 0.2698483E-01-0.357E-04
 d Force = 0.2195666E+01[-0.843E+01, 0.128E+02]  d Ewald  = 0.2194867E+01 0.799E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0527: real time    0.2718


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0109: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.677187  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.307986 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2793: real time   10.8951
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9364: real time    3.4859
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  686.2269: real time  174.6199


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7301: real time    0.1846
    SETDIJ:  cpu time    1.4169: real time    0.3545
     EDDAV:  cpu time  135.3404: real time   34.2343
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.5907: real time    0.3980
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  139.1428: real time   35.1877

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.9505431E-02  (-0.2497816E-01)
 number of electron    3072.0000793 magnetization 
 augmentation part      927.8960909 magnetization 

  free energy =  -0.196968674376E+04  energy without entropy=  -0.196987680005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4118: real time    0.1103
    SETDIJ:  cpu time    0.3387: real time    0.0857
     EDDAV:  cpu time  125.1597: real time   31.6282
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6343: real time    0.4086
    MIXING:  cpu time    0.1248: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  127.6868: real time   32.2685

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2134104E-01  (-0.2190503E-01)
 number of electron    3072.0000794 magnetization 
 augmentation part      927.8967120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3944
  1.0896  1.0896  1.0442  0.8833  0.8318  0.8318  0.6293  0.6293  0.6058  0.6058
  0.4307  0.4307  0.3671  0.3671  0.0779  0.0985  0.1164  0.1164  0.3057  0.2972
  0.2843  0.1348  0.1556  0.1556  0.1719  0.2549  0.2497  0.2338  0.2338  0.2335
  0.1932  0.1993  0.2072  0.2072  0.2176  0.2162

  free energy =  -0.196970808480E+04  energy without entropy=  -0.196989881495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3972: real time    0.1049
    SETDIJ:  cpu time    0.3332: real time    0.0826
     EDDAV:  cpu time  125.5704: real time   31.7310
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6266: real time    0.4067
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  128.0725: real time   32.3616

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3097005E-03  (-0.1014370E-02)
 number of electron    3072.0000793 magnetization 
 augmentation part      927.8925240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4019
  1.0797  1.0797  1.1334  0.8691  0.8691  0.8812  0.6487  0.6487  0.6353  0.6353
  0.4788  0.4788  0.4757  0.0779  0.3467  0.3141  0.3141  0.0982  0.1150  0.1150
  0.2849  0.1354  0.1556  0.1556  0.2582  0.2541  0.2406  0.2406  0.1717  0.2259
  0.2259  0.2169  0.2085  0.2085  0.1929  0.1996  0.1996

  free energy =  -0.196970777510E+04  energy without entropy=  -0.196989816994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4342: real time    0.1136
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  127.0949: real time   32.1160
       DOS:  cpu time    0.0162: real time    0.0041
    CHARGE:  cpu time    1.6283: real time    0.4074
    MIXING:  cpu time    0.1320: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  129.6310: real time   32.7556

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1955585E-04  (-0.1375946E-03)
 number of electron    3072.0000793 magnetization 
 augmentation part      927.8917703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4024
  1.0814  1.0814  1.0661  1.0661  0.8376  0.8376  0.6917  0.6917  0.6293  0.6293
  0.5140  0.5140  0.4560  0.3530  0.0786  0.3078  0.3078  0.0983  0.1132  0.1132
  0.3010  0.1354  0.1547  0.1547  0.2444  0.2444  0.2579  0.2573  0.1724  0.2319
  0.2224  0.2224  0.1909  0.2018  0.2018  0.1994  0.2167  0.2117

  free energy =  -0.196970779466E+04  energy without entropy=  -0.196989825209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4121: real time    0.1114
    SETDIJ:  cpu time    0.3298: real time    0.0829
     EDDAV:  cpu time   80.3535: real time   20.4106
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.1125: real time   20.6092

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4851195E-04  (-0.2395575E-04)
 number of electron    3072.0000793 magnetization 
 augmentation part      927.8917703 magnetization 

  free energy =  -0.196970774615E+04  energy without entropy=  -0.196989815965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6067: real time    0.4017
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6289: real time    2.1579
    FORCOR:  cpu time    1.0523: real time    0.2634
    FORHAR:  cpu time    0.6068: real time    0.1518
    MIXING:  cpu time    0.1329: real time    0.0333
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.70774615 eV

  energy  without entropy=    -1969.89815965  energy(sigma->0) =    -1969.77121732
 
 d Force = 0.3021018E-01[-0.905E-01, 0.151E+00]  d Energy = 0.3055952E-01-0.349E-03
 d Force = 0.2012755E+01[-0.858E+01, 0.126E+02]  d Ewald  = 0.2011904E+01 0.851E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0725: real time    0.2776


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0402: real time    0.0144

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.707746  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.338546 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2123: real time   10.8987
    FEWALD:  cpu time    0.1495: real time    0.0380
    ORTHCH:  cpu time   14.0271: real time    3.5064
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  672.4900: real time  171.2672


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8701: real time    0.2198
    SETDIJ:  cpu time    0.7356: real time    0.1846
     EDDAV:  cpu time  130.7263: real time   33.0287
       DOS:  cpu time    0.5701: real time    0.1426
    CHARGE:  cpu time    1.5621: real time    0.3925
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  134.5144: real time   33.9808

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1669407E-01  (-0.2130682E-01)
 number of electron    3072.0000504 magnetization 
 augmentation part      927.8987893 magnetization 

  free energy =  -0.196972448873E+04  energy without entropy=  -0.196991375776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3918: real time    0.1046
    SETDIJ:  cpu time    0.3323: real time    0.0837
     EDDAV:  cpu time  126.9019: real time   32.0612
       DOS:  cpu time    0.0214: real time    0.0058
    CHARGE:  cpu time    1.6159: real time    0.4040
    MIXING:  cpu time    0.1510: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  129.4139: real time   32.6971

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2040905E-01  (-0.2085973E-01)
 number of electron    3072.0000503 magnetization 
 augmentation part      927.8928084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4105
  1.0978  1.0978  1.1016  0.9736  0.9736  0.8078  0.7536  0.7536  0.6249  0.4504
  0.4504  0.4178  0.3204  0.3204  0.3422  0.0847  0.1016  0.1171  0.1171  0.2731
  0.2731  0.1483  0.1563  0.2501  0.2501  0.2409  0.2337  0.2337  0.1741  0.2212
  0.1922  0.1922  0.2087  0.2087  0.2036

  free energy =  -0.196974489778E+04  energy without entropy=  -0.196993361748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4095: real time    0.1072
    SETDIJ:  cpu time    0.3446: real time    0.0879
     EDDAV:  cpu time  130.3827: real time   32.9286
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6299: real time    0.4076
    MIXING:  cpu time    0.1238: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  132.9082: real time   33.5668

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.5538278E-04  (-0.7917265E-03)
 number of electron    3072.0000503 magnetization 
 augmentation part      927.8946858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4095
  1.1060  1.1060  1.1044  0.9685  0.9685  0.8174  0.7561  0.7561  0.6060  0.4872
  0.4872  0.4266  0.3904  0.3299  0.3299  0.0848  0.1061  0.1061  0.1131  0.3026
  0.2807  0.1462  0.1555  0.2545  0.2545  0.2416  0.2338  0.2338  0.1737  0.1842
  0.2214  0.1933  0.2083  0.2083  0.2004  0.2004

  free energy =  -0.196974484239E+04  energy without entropy=  -0.196993402839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4085: real time    0.1075
    SETDIJ:  cpu time    0.3364: real time    0.0851
     EDDAV:  cpu time  124.4710: real time   31.4583
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6191: real time    0.4049
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  126.9799: real time   32.0920

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4597672E-04  (-0.1453162E-03)
 number of electron    3072.0000504 magnetization 
 augmentation part      927.8969418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4090
  1.1219  1.1219  1.0891  0.9710  0.9710  0.7705  0.7705  0.8104  0.5660  0.5660
  0.5688  0.4451  0.4039  0.3300  0.3300  0.0864  0.0988  0.0988  0.1125  0.2885
  0.2885  0.1407  0.1555  0.2561  0.2561  0.2420  0.2420  0.1742  0.1892  0.1892
  0.2252  0.2252  0.2185  0.2098  0.2098  0.1946  0.1942

  free energy =  -0.196974479642E+04  energy without entropy=  -0.196993407128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3946: real time    0.1045
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   80.4626: real time   20.4347
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.2000: real time   20.6251

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3930723E-04  (-0.3466970E-04)
 number of electron    3072.0000504 magnetization 
 augmentation part      927.8969418 magnetization 

  free energy =  -0.196974475711E+04  energy without entropy=  -0.196993390727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6138: real time    0.4037
    FORLOC:  cpu time    0.5423: real time    0.1371
    FORNL :  cpu time    8.6222: real time    2.1550
    FORCOR:  cpu time    1.0463: real time    0.2613
    FORHAR:  cpu time    0.6082: real time    0.1521
    MIXING:  cpu time    0.1286: real time    0.0322
    OFIELD:  cpu time    0.0020: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.74475711 eV

  energy  without entropy=    -1969.93390727  energy(sigma->0) =    -1969.80780716
 
 d Force = 0.3662936E-01[-0.839E-01, 0.157E+00]  d Energy = 0.3701096E-01-0.382E-03
 d Force = 0.1920150E+01[-0.865E+01, 0.125E+02]  d Ewald  = 0.1919218E+01 0.932E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0594: real time    0.2731


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0242: real time    0.0088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.744757  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.375557 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4480: real time   10.9663
    FEWALD:  cpu time    0.1569: real time    0.0378
    ORTHCH:  cpu time   14.0940: real time    3.5262
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  672.2715: real time  171.1517


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8294: real time    0.2099
    SETDIJ:  cpu time    0.6551: real time    0.1633
     EDDAV:  cpu time  129.9873: real time   32.8564
       DOS:  cpu time    0.6807: real time    0.1703
    CHARGE:  cpu time    1.5603: real time    0.3901
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  133.7628: real time   33.8026

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2493199E-01  (-0.1966708E-01)
 number of electron    3071.9999935 magnetization 
 augmentation part      927.9047205 magnetization 

  free energy =  -0.196976972841E+04  energy without entropy=  -0.196995750029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4228: real time    0.1115
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  127.0002: real time   32.0849
       DOS:  cpu time    0.0173: real time    0.0045
    CHARGE:  cpu time    1.6283: real time    0.4074
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  129.5328: real time   32.7245

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1965488E-01  (-0.2002790E-01)
 number of electron    3071.9999935 magnetization 
 augmentation part      927.9020739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4069
  1.1292  1.1292  1.0822  0.9590  0.9590  0.7947  0.7947  0.8081  0.6196  0.6196
  0.5854  0.4230  0.3616  0.3616  0.3507  0.3339  0.3339  0.0854  0.0868  0.0959
  0.1135  0.1373  0.1543  0.1625  0.2640  0.2640  0.2612  0.2612  0.1738  0.2405
  0.2405  0.2257  0.2257  0.2253  0.1929  0.2067  0.2067  0.1994  0.1994

  free energy =  -0.196978938329E+04  energy without entropy=  -0.196997692790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4413: real time    0.1170
    SETDIJ:  cpu time    0.3268: real time    0.0819
     EDDAV:  cpu time  131.1146: real time   33.1165
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6116: real time    0.4032
    MIXING:  cpu time    0.1443: real time    0.0365
    --------------------------------------------
      LOOP:  cpu time  133.6537: real time   33.7594

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.9519927E-04  (-0.5208355E-03)
 number of electron    3071.9999935 magnetization 
 augmentation part      927.9008468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4077
  1.0985  1.0911  1.0911  0.9146  0.9146  0.8188  0.8188  0.6044  0.6044  0.4953
  0.4206  0.4206  0.3984  0.0860  0.0875  0.3235  0.3235  0.1315  0.2926  0.1486
  0.1594  0.1594  0.2406  0.2406  0.1784  0.2483  0.2483  0.2367  0.2367  0.2021
  0.2021  0.2001  0.2133  0.2119  0.2061

  free energy =  -0.196978947849E+04  energy without entropy=  -0.196997710317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3851: real time    0.1015
    SETDIJ:  cpu time    0.3319: real time    0.0814
     EDDAV:  cpu time  106.9052: real time   27.0574
       DOS:  cpu time    0.0205: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time  107.6446: real time   27.2457

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.1739338E-04  (-0.6271146E-04)
 number of electron    3071.9999935 magnetization 
 augmentation part      927.9008468 magnetization 

  free energy =  -0.196978949588E+04  energy without entropy=  -0.196997707139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6137: real time    0.4035
    FORLOC:  cpu time    0.5517: real time    0.1381
    FORNL :  cpu time    8.6473: real time    2.1642
    FORCOR:  cpu time    1.0473: real time    0.2615
    FORHAR:  cpu time    0.6068: real time    0.1518
    MIXING:  cpu time    0.1211: real time    0.0303
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.78949588 eV

  energy  without entropy=    -1969.97707139  energy(sigma->0) =    -1969.85202105
 
 d Force = 0.4467445E-01[-0.752E-01, 0.165E+00]  d Energy = 0.4473877E-01-0.643E-04
 d Force = 0.1885893E+01[-0.866E+01, 0.124E+02]  d Ewald  = 0.1884851E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1190: real time    0.2931


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0259: real time    0.0090

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.789496  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.420296 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3017: real time   10.9476
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9438: real time    3.4878
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  571.6137: real time  145.6932


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8126: real time    0.2050
    SETDIJ:  cpu time    1.0390: real time    0.2601
     EDDAV:  cpu time  123.1820: real time   31.1705
       DOS:  cpu time    0.5119: real time    0.1286
    CHARGE:  cpu time    1.7285: real time    0.4322
    MIXING:  cpu time    0.0461: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  127.3225: real time   32.2085

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.3826434E-01  (-0.1728160E-01)
 number of electron    3071.9999393 magnetization 
 augmentation part      927.9070626 magnetization 

  free energy =  -0.196982774283E+04  energy without entropy=  -0.197001298129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4233: real time    0.1117
    SETDIJ:  cpu time    0.3250: real time    0.0815
     EDDAV:  cpu time  127.0719: real time   32.1033
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6315: real time    0.4079
    MIXING:  cpu time    0.1295: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  129.5997: real time   32.7416

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1707986E-01  (-0.1735136E-01)
 number of electron    3071.9999393 magnetization 
 augmentation part      927.9080112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4076
  1.1017  1.1017  1.0885  0.8939  0.8939  0.9177  0.9177  0.6362  0.5654  0.5654
  0.4377  0.4377  0.4318  0.3333  0.3333  0.0834  0.0880  0.2777  0.2777  0.1279
  0.1433  0.1611  0.1611  0.2286  0.2286  0.2624  0.2534  0.2534  0.2375  0.1795
  0.2201  0.2201  0.2001  0.2018  0.2018  0.2077  0.2112

  free energy =  -0.196984482269E+04  energy without entropy=  -0.197003060900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3994: real time    0.1042
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  120.9709: real time   30.5809
       DOS:  cpu time    0.5376: real time    3.4477
    CHARGE:  cpu time    1.5380: real time    0.3885
    MIXING:  cpu time    0.1334: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  123.9038: real time   34.6363

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5595904E-04  (-0.5050171E-03)
 number of electron    3071.9999393 magnetization 
 augmentation part      927.9083176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4168
  1.1353  1.1353  1.0992  1.0224  1.0224  0.8900  0.8900  0.6693  0.5927  0.5927
  0.4543  0.4543  0.4388  0.4388  0.3449  0.0839  0.0878  0.2791  0.2791  0.1270
  0.1446  0.2826  0.1608  0.1608  0.2549  0.2549  0.2165  0.2165  0.2370  0.2265
  0.2265  0.1795  0.2188  0.2001  0.2017  0.2017  0.2077  0.2112

  free energy =  -0.196984476673E+04  energy without entropy=  -0.197003019961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8124: real time   28.4230
    SETDIJ:  cpu time    0.3345: real time    0.0844
     EDDAV:  cpu time  106.4750: real time   26.9514
       DOS:  cpu time    0.0281: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  107.6480: real time   55.4632

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.2456072E-05  (-0.6254202E-04)
 number of electron    3071.9999393 magnetization 
 augmentation part      927.9083176 magnetization 

  free energy =  -0.196984476919E+04  energy without entropy=  -0.197003037087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6158: real time    0.4034
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6018: real time    2.1508
    FORCOR:  cpu time    1.0612: real time    0.2670
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1340: real time    0.0335
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.84476919 eV

  energy  without entropy=    -1970.03037087  energy(sigma->0) =    -1969.90663641
 
 d Force = 0.5489854E-01[-0.641E-01, 0.174E+00]  d Energy = 0.5527331E-01-0.375E-03
 d Force = 0.1882398E+01[-0.865E+01, 0.124E+02]  d Ewald  = 0.1881233E+01 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0759: real time    0.2784


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0323: real time    0.0128

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.844769  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.475569 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2469: real time   10.9028
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.0305: real time    3.5101
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  555.1071: real time  173.0751


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7126: real time    0.1800
    SETDIJ:  cpu time    1.4988: real time    0.4000
     EDDAV:  cpu time  115.8216: real time   29.3509
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.7237: real time    0.4310
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  119.8251: real time   30.3791

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.5082745E-01  (-0.1618643E-01)
 number of electron    3071.9999079 magnetization 
 augmentation part      927.9228502 magnetization 

  free energy =  -0.196989559418E+04  energy without entropy=  -0.197007908835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4208: real time    0.1103
    SETDIJ:  cpu time    0.3309: real time    0.0833
     EDDAV:  cpu time  127.0158: real time   32.0946
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6381: real time    0.4098
    MIXING:  cpu time    0.1522: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time  129.5762: real time   32.7410

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1712818E-01  (-0.1730649E-01)
 number of electron    3071.9999078 magnetization 
 augmentation part      927.9151467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4150
  1.0775  1.0775  1.1449  0.9954  0.9954  0.7939  0.7939  0.6207  0.4862  0.4862
  0.4971  0.4971  0.3758  0.0908  0.0908  0.3155  0.3155  0.3039  0.3039  0.1356
  0.2700  0.1588  0.1654  0.2151  0.2151  0.2462  0.2349  0.1792  0.1859  0.2229
  0.2152  0.2092  0.2064  0.1998  0.2029

  free energy =  -0.196991272236E+04  energy without entropy=  -0.197009631241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4352: real time    0.1157
    SETDIJ:  cpu time    0.3369: real time    0.0853
     EDDAV:  cpu time  119.9570: real time   30.3243
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6121: real time    0.4040
    MIXING:  cpu time    0.1243: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time  122.4840: real time   30.9644

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1236204E-03  (-0.6866777E-03)
 number of electron    3071.9999078 magnetization 
 augmentation part      927.9134328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4158
  1.1753  1.0706  1.0706  0.9673  0.9673  0.8756  0.8756  0.6193  0.5114  0.5114
  0.5112  0.5112  0.4246  0.3224  0.3224  0.0897  0.0897  0.3052  0.3052  0.1332
  0.2663  0.2152  0.2152  0.1586  0.1651  0.1651  0.1801  0.2460  0.2351  0.2282
  0.2190  0.1947  0.2098  0.2066  0.2034  0.2000

  free energy =  -0.196991259874E+04  energy without entropy=  -0.197009586547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4070: real time    0.1063
    SETDIJ:  cpu time    0.3290: real time    0.0826
     EDDAV:  cpu time  120.5720: real time   30.4800
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6334: real time    0.4085
    MIXING:  cpu time    0.1274: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  123.0849: real time   31.1134

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.8432812E-04  (-0.2046326E-03)
 number of electron    3071.9999078 magnetization 
 augmentation part      927.9156545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4156
  1.0824  1.0824  1.1810  0.9480  0.9480  0.9671  0.9671  0.6162  0.5143  0.5143
  0.5389  0.5389  0.4627  0.3255  0.3255  0.0908  0.0908  0.0997  0.3022  0.3022
  0.1374  0.2683  0.2176  0.2176  0.1588  0.2454  0.1664  0.1734  0.2352  0.2247
  0.2251  0.1899  0.2113  0.2084  0.1980  0.1980  0.2035

  free energy =  -0.196991251441E+04  energy without entropy=  -0.197009593559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4279: real time    0.1127
    SETDIJ:  cpu time    0.3272: real time    0.0822
     EDDAV:  cpu time   85.3923: real time   21.6726
       DOS:  cpu time    0.0159: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   86.1612: real time   21.8717

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.8553860E-04  (-0.5266456E-04)
 number of electron    3071.9999078 magnetization 
 augmentation part      927.9156545 magnetization 

  free energy =  -0.196991242887E+04  energy without entropy=  -0.197009577841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6062: real time    0.4008
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6295: real time    2.1587
    FORCOR:  cpu time    1.0450: real time    0.2610
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1301: real time    0.0326
    OFIELD:  cpu time    0.0019: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.91242887 eV

  energy  without entropy=    -1970.09577841  energy(sigma->0) =    -1969.97354539
 
 d Force = 0.6671221E-01[-0.517E-01, 0.185E+00]  d Energy = 0.6765969E-01-0.947E-03
 d Force = 0.1868990E+01[-0.865E+01, 0.124E+02]  d Ewald  = 0.1867719E+01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0681: real time    0.2759


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0363: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.912429  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.543229 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.6064: real time   10.9419
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.6783: real time    3.4211
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  647.7291: real time  165.0346


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8752: real time    0.2213
    SETDIJ:  cpu time    1.3826: real time    0.3531
     EDDAV:  cpu time  117.1425: real time   29.6418
       DOS:  cpu time    0.7295: real time    0.1947
    CHARGE:  cpu time    1.5694: real time    0.3945
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  121.7506: real time   30.8184

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.6136235E-01  (-0.1669393E-01)
 number of electron    3071.9999064 magnetization 
 augmentation part      927.9213444 magnetization 

  free energy =  -0.196997387676E+04  energy without entropy=  -0.197015564697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4090: real time    0.1083
    SETDIJ:  cpu time    0.3583: real time    0.0926
     EDDAV:  cpu time  127.5980: real time   32.2537
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6179: real time    0.4045
    MIXING:  cpu time    0.1366: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  130.1362: real time   32.8974

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1863927E-01  (-0.1894753E-01)
 number of electron    3071.9999064 magnetization 
 augmentation part      927.9146733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4137
  1.1371  1.1371  1.1589  1.0026  1.0026  0.9729  0.9729  0.6134  0.5685  0.5685
  0.4978  0.4978  0.4602  0.3287  0.3287  0.0875  0.0915  0.0979  0.3167  0.3167
  0.1390  0.2729  0.2729  0.1631  0.1631  0.2506  0.2344  0.2344  0.2080  0.2080
  0.1812  0.1812  0.2252  0.2157  0.2157  0.2036  0.2036  0.2015  0.2015

  free energy =  -0.196999251603E+04  energy without entropy=  -0.197017387096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4272: real time    0.1119
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  121.4127: real time   30.6944
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6253: real time    0.4065
    MIXING:  cpu time    0.1521: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time  123.9628: real time   31.3377

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2064822E-03  (-0.6392259E-03)
 number of electron    3071.9999064 magnetization 
 augmentation part      927.9164885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4038
  1.1402  1.1402  1.0594  1.0594  0.9897  0.7648  0.7648  0.5767  0.4930  0.4930
  0.4052  0.4052  0.3235  0.3235  0.3253  0.3253  0.0962  0.0962  0.1046  0.1425
  0.1683  0.1683  0.2143  0.2143  0.2477  0.2375  0.1994  0.1994  0.2248  0.2248
  0.2157  0.2057  0.1928  0.1982  0.1948

  free energy =  -0.196999230955E+04  energy without entropy=  -0.197017392232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3929: real time    0.1062
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  121.4745: real time   30.7150
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6210: real time    0.4053
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  123.9529: real time   31.3428

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.6723579E-04  (-0.1073497E-03)
 number of electron    3071.9999064 magnetization 
 augmentation part      927.9175440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4026
  1.1697  1.1697  1.0768  1.0768  0.9629  0.7725  0.7725  0.5734  0.5029  0.5029
  0.4209  0.4209  0.3325  0.3325  0.3117  0.3117  0.0960  0.0960  0.1047  0.1437
  0.1548  0.2152  0.2152  0.2413  0.2413  0.1682  0.1744  0.2419  0.2353  0.2245
  0.2048  0.2048  0.2114  0.2114  0.1952  0.2020

  free energy =  -0.196999237678E+04  energy without entropy=  -0.197017428681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4043: real time    0.1054
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time   80.2843: real time   20.3954
       DOS:  cpu time    0.0280: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   81.0398: real time   20.5866

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5578931E-04  (-0.3801672E-04)
 number of electron    3071.9999064 magnetization 
 augmentation part      927.9175440 magnetization 

  free energy =  -0.196999232099E+04  energy without entropy=  -0.197017374247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6100: real time    0.4025
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6197: real time    2.1561
    FORCOR:  cpu time    1.0584: real time    0.2651
    FORHAR:  cpu time    0.6069: real time    0.1517
    MIXING:  cpu time    0.1257: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.99232099 eV

  energy  without entropy=    -1970.17374247  energy(sigma->0) =    -1970.05279482
 
 d Force = 0.7923404E-01[-0.388E-01, 0.197E+00]  d Energy = 0.7989212E-01-0.658E-03
 d Force = 0.1813430E+01[-0.870E+01, 0.123E+02]  d Ewald  = 0.1811977E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0645: real time    0.2746


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0504: real time    0.0171

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.992321  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.623121 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4304: real time   10.9745
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   14.2232: real time    3.5569
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  648.4771: real time  165.2861


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1900: real time    0.2998
    SETDIJ:  cpu time    1.4795: real time    0.4273
     EDDAV:  cpu time  122.6706: real time   31.0016
       DOS:  cpu time    0.4239: real time    0.1061
    CHARGE:  cpu time    1.5818: real time    0.3955
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  127.3951: real time   32.2428

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.7339367E-01  (-0.1669121E-01)
 number of electron    3071.9999387 magnetization 
 augmentation part      927.9197106 magnetization 

  free energy =  -0.197006577046E+04  energy without entropy=  -0.197024602058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4169: real time    0.1094
    SETDIJ:  cpu time    0.3313: real time    0.0834
     EDDAV:  cpu time  125.4333: real time   31.7012
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6366: real time    0.4081
    MIXING:  cpu time    0.1336: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  127.9670: real time   32.3398

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1812366E-01  (-0.1842125E-01)
 number of electron    3071.9999386 magnetization 
 augmentation part      927.9184856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4036
  1.1718  1.1718  1.1229  1.1229  0.9058  0.8025  0.8025  0.6224  0.6224  0.5804
  0.4034  0.4034  0.3198  0.3198  0.3374  0.3374  0.0884  0.0954  0.1034  0.1243
  0.2881  0.2881  0.1474  0.1668  0.2166  0.2166  0.2485  0.1753  0.2388  0.2305
  0.2230  0.2230  0.1885  0.1974  0.1974  0.2061  0.2131  0.2131

  free energy =  -0.197008389412E+04  energy without entropy=  -0.197026365704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4103: real time    0.1072
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  123.1123: real time   31.1174
       DOS:  cpu time    0.1116: real time    0.0358
    CHARGE:  cpu time    1.6006: real time    0.4053
    MIXING:  cpu time    0.1610: real time    0.0423
    --------------------------------------------
      LOOP:  cpu time  125.8119: real time   31.8194

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.9521341E-04  (-0.5868222E-03)
 number of electron    3071.9999386 magnetization 
 augmentation part      927.9211144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4118
  1.1904  1.1904  1.1240  1.1240  0.9618  0.9618  0.8919  0.7150  0.5774  0.5774
  0.4222  0.4222  0.3335  0.3335  0.3452  0.3452  0.0919  0.0954  0.1037  0.3274
  0.1275  0.2896  0.1481  0.1604  0.2225  0.2225  0.2493  0.1836  0.1836  0.2148
  0.2148  0.1932  0.1932  0.2389  0.2322  0.2050  0.2164  0.2164  0.2123

  free energy =  -0.197008379890E+04  energy without entropy=  -0.197026382472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8215: real time    0.8124
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  117.4503: real time   29.7033
       DOS:  cpu time    0.0127: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  118.5184: real time   30.5715

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.8351752E-05  (-0.7849165E-04)
 number of electron    3071.9999386 magnetization 
 augmentation part      927.9211144 magnetization 

  free energy =  -0.197008380725E+04  energy without entropy=  -0.197026403146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6191: real time    0.4041
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6489: real time    2.1634
    FORCOR:  cpu time    1.0481: real time    0.2617
    FORHAR:  cpu time    0.6061: real time    0.1516
    MIXING:  cpu time    0.1469: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.08380725 eV

  energy  without entropy=    -1970.26403146  energy(sigma->0) =    -1970.14388199
 
 d Force = 0.9148761E-01[-0.267E-01, 0.210E+00]  d Energy = 0.9148626E-01 0.135E-05
 d Force = 0.1685649E+01[-0.882E+01, 0.122E+02]  d Ewald  = 0.1683991E+01 0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0769: real time    0.2788


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.083807  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.714607 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4161: real time   10.8991
    FEWALD:  cpu time    0.1500: real time    0.0382
    ORTHCH:  cpu time   13.9613: real time    3.4930
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  566.4525: real time  144.9820


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7162: real time    0.1810
    SETDIJ:  cpu time    1.4279: real time    0.3628
     EDDAV:  cpu time  115.4966: real time   29.3050
       DOS:  cpu time    0.4281: real time    0.1671
    CHARGE:  cpu time    1.5550: real time    0.3914
    MIXING:  cpu time    0.0449: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  119.6709: real time   30.4191

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.8723455E-01  (-0.1518040E-01)
 number of electron    3071.9999877 magnetization 
 augmentation part      927.9318872 magnetization 

  free energy =  -0.197017103346E+04  energy without entropy=  -0.197034941541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1055
    SETDIJ:  cpu time    0.3323: real time    0.0838
     EDDAV:  cpu time  123.7087: real time   31.2641
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6356: real time    0.4089
    MIXING:  cpu time    0.1228: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  126.2157: real time   31.8974

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1908540E-01  (-0.1711930E-01)
 number of electron    3071.9999876 magnetization 
 augmentation part      927.9289974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4123
  1.2798  1.2798  1.0032  1.0032  0.9697  0.9697  0.7586  0.7085  0.4229  0.4229
  0.4586  0.3737  0.3737  0.0935  0.0995  0.3330  0.1168  0.2799  0.2799  0.2906
  0.1403  0.2765  0.1604  0.2268  0.2268  0.1814  0.1814  0.2379  0.2254  0.2254
  0.2131  0.2131  0.1977  0.2009  0.2058  0.2125

  free energy =  -0.197019011885E+04  energy without entropy=  -0.197037216905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4288: real time    0.1127
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  124.9935: real time   31.5871
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6223: real time    0.4040
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  127.5159: real time   32.2221

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3338183E-02  (-0.2100692E-02)
 number of electron    3071.9999876 magnetization 
 augmentation part      927.9292521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4135
  1.2808  1.2808  1.0248  1.0248  0.9657  0.9657  0.7602  0.7229  0.5107  0.4146
  0.4146  0.4060  0.4060  0.3337  0.3337  0.0928  0.0983  0.2986  0.2986  0.1225
  0.1359  0.1550  0.2665  0.2216  0.2216  0.1812  0.1812  0.2464  0.2366  0.2366
  0.2240  0.2113  0.2113  0.1960  0.2003  0.2058  0.2126

  free energy =  -0.197018678067E+04  energy without entropy=  -0.197036590405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4329: real time    0.1147
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  134.8314: real time   34.0479
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6333: real time    0.4084
    MIXING:  cpu time    0.1337: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  137.3750: real time   34.6906

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.1078320E-03  (-0.2805301E-03)
 number of electron    3071.9999877 magnetization 
 augmentation part      927.9299267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4149
  1.2908  1.2908  1.0692  1.0692  0.9636  0.9636  0.7517  0.7517  0.6044  0.4211
  0.4211  0.4302  0.4302  0.3345  0.3345  0.0915  0.0983  0.1082  0.3231  0.1425
  0.1527  0.2768  0.2217  0.2217  0.2554  0.2554  0.2371  0.2371  0.1768  0.1797
  0.2240  0.1965  0.1965  0.2132  0.2132  0.2003  0.2066  0.2116

  free energy =  -0.197018688850E+04  energy without entropy=  -0.197036600624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4271: real time    0.1145
    SETDIJ:  cpu time    0.3452: real time    0.0850
     EDDAV:  cpu time   99.5397: real time   25.2137
       DOS:  cpu time    0.0180: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time  100.3295: real time   25.4177

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1977576E-04  (-0.7613552E-04)
 number of electron    3071.9999877 magnetization 
 augmentation part      927.9299267 magnetization 

  free energy =  -0.197018686873E+04  energy without entropy=  -0.197036616023E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5893: real time    0.3973
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6314: real time    2.1584
    FORCOR:  cpu time    1.0813: real time    0.2735
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1332: real time    0.0333
    OFIELD:  cpu time    0.0084: real time    0.0027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.18686873 eV

  energy  without entropy=    -1970.36616023  energy(sigma->0) =    -1970.24663256
 
 d Force = 0.1027836E+00[-0.152E-01, 0.221E+00]  d Energy = 0.1030615E+00-0.278E-03
 d Force = 0.1451235E+01[-0.906E+01, 0.120E+02]  d Ewald  = 0.1449393E+01 0.184E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0680: real time    0.2759


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0183: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.186869  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.817668 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3603: real time   10.9525
    FEWALD:  cpu time    0.1573: real time    0.0406
    ORTHCH:  cpu time   13.6701: real time    3.4219
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  677.5426: real time  172.6568


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2062: real time    0.3019
    SETDIJ:  cpu time    1.1649: real time    0.2916
     EDDAV:  cpu time  125.8513: real time   31.8883
       DOS:  cpu time    0.4030: real time    0.1136
    CHARGE:  cpu time    1.5651: real time    0.3937
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  130.2415: real time   33.0018

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.9364475E-01  (-0.1661045E-01)
 number of electron    3072.0000186 magnetization 
 augmentation part      927.9486013 magnetization 

  free energy =  -0.197028053325E+04  energy without entropy=  -0.197046045934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1100
    SETDIJ:  cpu time    0.3285: real time    0.0825
     EDDAV:  cpu time  126.9296: real time   32.0737
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6185: real time    0.4047
    MIXING:  cpu time    0.1504: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.4541: real time   32.7128

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1878477E-01  (-0.1915916E-01)
 number of electron    3072.0000187 magnetization 
 augmentation part      927.9381711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4024
  1.2218  1.2218  1.1481  1.1481  0.9558  0.6704  0.6704  0.5625  0.4870  0.4017
  0.4017  0.3801  0.3801  0.0933  0.0960  0.1046  0.1356  0.2929  0.2753  0.2753
  0.2354  0.2354  0.1613  0.1613  0.2544  0.2361  0.2361  0.1778  0.2313  0.1986
  0.1986  0.1991  0.2014  0.2171  0.2171

  free energy =  -0.197029931802E+04  energy without entropy=  -0.197047900204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4127: real time    0.1076
    SETDIJ:  cpu time    0.3327: real time    0.0839
     EDDAV:  cpu time  119.8017: real time   30.2893
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6390: real time    0.4084
    MIXING:  cpu time    0.1225: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  122.3241: real time   30.9241

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1732500E-03  (-0.6914210E-03)
 number of electron    3072.0000186 magnetization 
 augmentation part      927.9412542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  1.2114  1.2114  1.1688  1.1688  0.9473  0.6929  0.6929  0.6247  0.4941  0.4941
  0.3959  0.3959  0.3877  0.3877  0.0921  0.0947  0.1054  0.2988  0.1360  0.2818
  0.1605  0.1605  0.2312  0.2312  0.2581  0.1725  0.2368  0.2368  0.1875  0.1909
  0.2313  0.2011  0.2088  0.2088  0.2227  0.2185

  free energy =  -0.197029914477E+04  energy without entropy=  -0.197047834834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1066
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  119.9654: real time   30.3231
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  120.7186: real time   30.5161

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.3388961E-04  (-0.9838704E-04)
 number of electron    3072.0000186 magnetization 
 augmentation part      927.9412542 magnetization 

  free energy =  -0.197029917866E+04  energy without entropy=  -0.197047853159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5875: real time    0.3985
    FORLOC:  cpu time    0.5565: real time    0.1372
    FORNL :  cpu time    8.6078: real time    2.1526
    FORCOR:  cpu time    1.0439: real time    0.2610
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1264: real time    0.0316
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.29917866 eV

  energy  without entropy=    -1970.47853159  energy(sigma->0) =    -1970.35896297
 
 d Force = 0.1117173E+00[-0.718E-02, 0.231E+00]  d Energy = 0.1123099E+00-0.593E-03
 d Force = 0.1063487E+01[-0.945E+01, 0.116E+02]  d Ewald  = 0.1061329E+01 0.216E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0506: real time    0.2700


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0227: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.299179  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.929978 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.3709: real time   10.9358
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   14.0952: real time    3.5260
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time  569.4824: real time  145.2082


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3758: real time    0.0977
    SETDIJ:  cpu time    0.8911: real time    0.2223
     EDDAV:  cpu time  124.0213: real time   31.3975
       DOS:  cpu time    0.4988: real time    0.1248
    CHARGE:  cpu time    1.5857: real time    0.3966
    MIXING:  cpu time    0.0465: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  127.4219: real time   32.2512

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1013234E+00  (-0.1608846E-01)
 number of electron    3072.0000143 magnetization 
 augmentation part      927.9530480 magnetization 

  free energy =  -0.197040046816E+04  energy without entropy=  -0.197058062192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4081: real time    0.1075
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  127.0379: real time   32.0946
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6050: real time    0.4031
    MIXING:  cpu time    0.1288: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  129.5344: real time   32.7248

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1789940E-01  (-0.1794838E-01)
 number of electron    3072.0000143 magnetization 
 augmentation part      927.9505818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3994
  1.1749  1.1749  1.2044  1.2044  0.9088  0.7369  0.7369  0.5917  0.5917  0.4890
  0.3823  0.3823  0.3841  0.3841  0.0905  0.0935  0.1050  0.1312  0.2909  0.2909
  0.2217  0.2217  0.2537  0.2537  0.2419  0.2419  0.1641  0.1641  0.1722  0.2346
  0.2240  0.1944  0.2022  0.2022  0.2001  0.2056  0.2136  0.2173

  free energy =  -0.197041836755E+04  energy without entropy=  -0.197059832544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4273: real time    0.1099
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time  120.0275: real time   30.3437
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6304: real time    0.4077
    MIXING:  cpu time    0.1369: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  122.5541: real time   30.9810

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.4510422E-03  (-0.7296885E-03)
 number of electron    3072.0000143 magnetization 
 augmentation part      927.9490267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  1.1772  1.1772  1.1941  1.1941  0.8762  0.8037  0.8037  0.6996  0.6996  0.4288
  0.4288  0.4139  0.3771  0.3771  0.3325  0.3325  0.0896  0.0922  0.1050  0.2915
  0.1299  0.2596  0.2326  0.2326  0.1637  0.1715  0.1715  0.1735  0.1735  0.2376
  0.2376  0.2352  0.1936  0.2001  0.2239  0.2057  0.2096  0.2138  0.2187

  free energy =  -0.197041791651E+04  energy without entropy=  -0.197059809431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4198: real time    0.1102
    SETDIJ:  cpu time    0.3250: real time    0.0814
     EDDAV:  cpu time  121.4792: real time   30.7044
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6213: real time    0.4054
    MIXING:  cpu time    0.1488: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  124.0123: real time   31.3432

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3952498E-04  (-0.1016646E-03)
 number of electron    3072.0000143 magnetization 
 augmentation part      927.9501864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4107
  1.3390  1.1066  1.1066  0.9556  0.9556  0.8109  0.8109  0.5936  0.5442  0.5442
  0.3348  0.3348  0.3607  0.3607  0.0954  0.1081  0.1172  0.2899  0.2619  0.2619
  0.2553  0.2553  0.1605  0.1741  0.1741  0.1810  0.1810  0.1954  0.1954  0.2025
  0.2272  0.2219  0.2219  0.2202  0.2148

  free energy =  -0.197041795603E+04  energy without entropy=  -0.197059824527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4030: real time    0.1050
    SETDIJ:  cpu time    0.3311: real time    0.0834
     EDDAV:  cpu time   82.8974: real time   21.0505
       DOS:  cpu time    0.0186: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   83.6502: real time   21.2438

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2424460E-04  (-0.2549238E-04)
 number of electron    3072.0000143 magnetization 
 augmentation part      927.9501864 magnetization 

  free energy =  -0.197041793179E+04  energy without entropy=  -0.197059822712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6140: real time    0.4038
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.6188: real time    2.1560
    FORCOR:  cpu time    1.0485: real time    0.2621
    FORHAR:  cpu time    0.6075: real time    0.1519
    MIXING:  cpu time    0.1213: real time    0.0303
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.41793179 eV

  energy  without entropy=    -1970.59822712  energy(sigma->0) =    -1970.47803023
 
 d Force = 0.1177239E+00[-0.152E-02, 0.237E+00]  d Energy = 0.1187531E+00-0.103E-02
 d Force = 0.5216285E+00[-0.100E+02, 0.110E+02]  d Ewald  = 0.5191047E+00 0.252E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0967: real time    0.2855


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0076: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.417932  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.048732 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.3302: real time   10.9211
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   14.2234: real time    3.5952
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  654.0612: real time  166.6655


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3796: real time    0.0967
    SETDIJ:  cpu time    1.3612: real time    0.3412
     EDDAV:  cpu time  121.4937: real time   30.7262
       DOS:  cpu time    0.4373: real time    0.1094
    CHARGE:  cpu time    1.5830: real time    0.3958
    MIXING:  cpu time    0.0462: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  125.3034: real time   31.6815

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1026050E+00  (-0.1712751E-01)
 number of electron    3072.0000017 magnetization 
 augmentation part      927.9614292 magnetization 

  free energy =  -0.197052056099E+04  energy without entropy=  -0.197070155224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4022: real time    0.1063
    SETDIJ:  cpu time    0.3330: real time    0.0828
     EDDAV:  cpu time  125.5976: real time   31.7358
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6271: real time    0.4071
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  128.1063: real time   32.3686

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2273891E-01  (-0.2059824E-01)
 number of electron    3072.0000016 magnetization 
 augmentation part      927.9667785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4124
  1.3437  1.1293  1.1293  0.8526  0.8526  0.9402  0.9402  0.6954  0.6954  0.6325
  0.3200  0.3200  0.4017  0.4017  0.0961  0.1083  0.1080  0.2886  0.2719  0.2719
  0.1401  0.2565  0.2565  0.1516  0.1692  0.1692  0.2417  0.1876  0.1876  0.2188
  0.2188  0.1980  0.1980  0.2262  0.2051  0.2196  0.2144

  free energy =  -0.197054329989E+04  energy without entropy=  -0.197073012532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4044: real time    0.1060
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time  126.6182: real time   31.9940
       DOS:  cpu time    0.0199: real time    0.0053
    CHARGE:  cpu time    1.6176: real time    0.4046
    MIXING:  cpu time    0.1282: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  129.1386: real time   32.6355

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3548763E-02  (-0.2214806E-02)
 number of electron    3072.0000016 magnetization 
 augmentation part      927.9590648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4099
  1.3327  1.1275  1.1275  0.8567  0.8567  0.9397  0.9397  0.6933  0.6933  0.6405
  0.3366  0.3366  0.4110  0.4110  0.3533  0.0913  0.0994  0.1071  0.1276  0.2848
  0.2786  0.2544  0.2544  0.1552  0.1601  0.1831  0.1831  0.1781  0.2438  0.1934
  0.1934  0.2014  0.2204  0.2204  0.2290  0.2290  0.2187  0.2145

  free energy =  -0.197053975113E+04  energy without entropy=  -0.197072151169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4584: real time    0.1251
    SETDIJ:  cpu time    0.3283: real time    0.0824
     EDDAV:  cpu time  133.0215: real time   33.5973
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6269: real time    0.4068
    MIXING:  cpu time    0.1360: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  135.5659: real time   34.2394

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.1333852E-04  (-0.2718869E-03)
 number of electron    3072.0000017 magnetization 
 augmentation part      927.9619431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4127
  1.2689  1.1209  1.1209  0.8821  0.8821  0.9254  0.8481  0.8481  0.6535  0.6535
  0.6483  0.3492  0.3492  0.3975  0.3975  0.0861  0.0916  0.1071  0.2945  0.2865
  0.1304  0.2543  0.2543  0.1560  0.1607  0.2536  0.1820  0.1820  0.2395  0.1782
  0.2288  0.2211  0.2211  0.1932  0.1932  0.2190  0.2063  0.2063  0.2037

  free energy =  -0.197053976447E+04  energy without entropy=  -0.197072168951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3992: real time    0.1061
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time   95.0082: real time   24.0850
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   95.7507: real time   24.2771

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1766242E-04  (-0.4869895E-04)
 number of electron    3072.0000017 magnetization 
 augmentation part      927.9619431 magnetization 

  free energy =  -0.197053974681E+04  energy without entropy=  -0.197072181375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5974: real time    0.4009
    FORLOC:  cpu time    0.5562: real time    0.1372
    FORNL :  cpu time    8.6645: real time    2.1665
    FORCOR:  cpu time    1.0476: real time    0.2624
    FORHAR:  cpu time    0.6091: real time    0.1523
    MIXING:  cpu time    0.1473: real time    0.0368
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.53974681 eV

  energy  without entropy=    -1970.72181375  energy(sigma->0) =    -1970.60043579
 
 d Force = 0.1212587E+00[ 0.213E-02, 0.240E+00]  d Energy = 0.1218150E+00-0.556E-03
 d Force =-0.1953693E+00[-0.107E+02, 0.103E+02]  d Ewald  =-0.1983122E+00 0.294E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0861: real time    0.2818


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0215: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.539747  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.170547 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.4571: real time   10.8942
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   14.0905: real time    3.5256
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  680.8135: real time  173.2413


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8149: real time    0.2033
    SETDIJ:  cpu time    0.6679: real time    0.1671
     EDDAV:  cpu time  117.2058: real time   29.6889
       DOS:  cpu time    0.4299: real time    0.1508
    CHARGE:  cpu time    1.5697: real time    0.3945
    MIXING:  cpu time    0.0509: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time  120.7415: real time   30.6184

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1037943E+00  (-0.1708658E-01)
 number of electron    3071.9999940 magnetization 
 augmentation part      927.9797348 magnetization 

  free energy =  -0.197064355880E+04  energy without entropy=  -0.197082939176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4043: real time    0.1056
    SETDIJ:  cpu time    0.3275: real time    0.0821
     EDDAV:  cpu time  125.4546: real time   31.7044
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6133: real time    0.4042
    MIXING:  cpu time    0.1142: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  127.9411: real time   32.3311

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1907814E-01  (-0.1924829E-01)
 number of electron    3071.9999940 magnetization 
 augmentation part      927.9727914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3763
  1.1311  1.1311  0.9840  0.9840  0.8621  0.6374  0.6374  0.6764  0.6387  0.3824
  0.3824  0.2589  0.2589  0.0874  0.0970  0.1095  0.3098  0.2902  0.1450  0.1450
  0.1492  0.2561  0.2561  0.1679  0.2482  0.2482  0.1839  0.1839  0.1871  0.2017
  0.2017  0.2309  0.2259  0.2195  0.2195  0.2188

  free energy =  -0.197066263694E+04  energy without entropy=  -0.197084739977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4105: real time    0.1047
    SETDIJ:  cpu time    0.3571: real time    0.0921
     EDDAV:  cpu time  123.0009: real time   31.0875
       DOS:  cpu time    0.0210: real time    0.0061
    CHARGE:  cpu time    1.6256: real time    0.4064
    MIXING:  cpu time    0.1275: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  125.5320: real time   31.7284

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4017908E-03  (-0.8473127E-03)
 number of electron    3071.9999940 magnetization 
 augmentation part      927.9702646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3846
  1.1450  1.1450  0.9980  0.9980  0.8652  0.7463  0.7463  0.6485  0.6485  0.5611
  0.2582  0.2582  0.3421  0.3421  0.0875  0.3100  0.0969  0.1100  0.2953  0.2507
  0.2507  0.1363  0.1460  0.1597  0.1603  0.2467  0.1818  0.1818  0.1952  0.1997
  0.1997  0.2063  0.2298  0.2260  0.2190  0.2190  0.2191

  free energy =  -0.197066223515E+04  energy without entropy=  -0.197084704559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1063
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  121.4663: real time   30.7073
       DOS:  cpu time    0.5377: real time    1.1066
    CHARGE:  cpu time    1.4682: real time    0.4042
    MIXING:  cpu time    0.1322: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  124.3391: real time   32.4395

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4764175E-04  (-0.1110460E-03)
 number of electron    3071.9999940 magnetization 
 augmentation part      927.9710830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3833
  1.1561  1.1561  1.0189  1.0189  0.8651  0.6596  0.6596  0.7487  0.7487  0.5639
  0.2591  0.2591  0.3457  0.3457  0.0874  0.0962  0.3079  0.1102  0.1255  0.2816
  0.2405  0.2405  0.2570  0.2570  0.1498  0.1589  0.1613  0.1833  0.1833  0.1888
  0.2166  0.2166  0.2326  0.2241  0.2241  0.1998  0.2054  0.2120

  free energy =  -0.197066228279E+04  energy without entropy=  -0.197084719285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5200: real time    0.1485
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time   77.5436: real time   19.7126
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   78.4076: real time   19.9472

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3334868E-04  (-0.2245858E-04)
 number of electron    3071.9999940 magnetization 
 augmentation part      927.9710830 magnetization 

  free energy =  -0.197066224944E+04  energy without entropy=  -0.197084709455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6078: real time    0.4022
    FORLOC:  cpu time    0.5491: real time    0.1372
    FORNL :  cpu time    8.6191: real time    2.1560
    FORCOR:  cpu time    1.0478: real time    0.2618
    FORHAR:  cpu time    0.6087: real time    0.1522
    MIXING:  cpu time    0.1332: real time    0.0333
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.66224944 eV

  energy  without entropy=    -1970.84709455  energy(sigma->0) =    -1970.72386448
 
 d Force = 0.1219743E+00[ 0.242E-02, 0.242E+00]  d Energy = 0.1225026E+00-0.528E-03
 d Force =-0.1088832E+01[-0.116E+02, 0.943E+01]  d Ewald  =-0.1092193E+01 0.336E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0655: real time    0.2748


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0370: real time    0.0128

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.662249  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.293049 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3729: real time   10.9271
    FEWALD:  cpu time    0.1507: real time    0.0382
    ORTHCH:  cpu time   13.9306: real time    3.4857
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  643.5889: real time  165.0838


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3778: real time    0.0962
    SETDIJ:  cpu time    1.0043: real time    0.2621
     EDDAV:  cpu time  121.8487: real time   30.7990
       DOS:  cpu time    0.6990: real time    0.1899
    CHARGE:  cpu time    1.7826: real time    0.4617
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  125.7626: real time   31.8215

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1016854E+00  (-0.1743381E-01)
 number of electron    3072.0000000 magnetization 
 augmentation part      927.9778769 magnetization 

  free energy =  -0.197076396820E+04  energy without entropy=  -0.197095210229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5794: real time    0.1644
    SETDIJ:  cpu time    0.3518: real time    0.0906
     EDDAV:  cpu time  123.9827: real time   31.3551
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6300: real time    0.4076
    MIXING:  cpu time    0.1504: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  126.7114: real time   32.0597

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1859116E-01  (-0.1888503E-01)
 number of electron    3071.9999999 magnetization 
 augmentation part      927.9752986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3815
  1.0700  1.0700  1.0071  1.0071  0.7160  0.7160  0.5881  0.5881  0.6540  0.5045
  0.5045  0.3457  0.0907  0.0988  0.1363  0.1363  0.1451  0.2729  0.2729  0.2264
  0.2264  0.2753  0.1590  0.1761  0.1761  0.2363  0.2363  0.2532  0.1888  0.1888
  0.2009  0.2050  0.2229  0.2229  0.2324

  free energy =  -0.197078255936E+04  energy without entropy=  -0.197097129186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1058
    SETDIJ:  cpu time    0.3325: real time    0.0839
     EDDAV:  cpu time  119.9660: real time   30.3297
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6197: real time    0.4050
    MIXING:  cpu time    0.1227: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  122.4627: real time   30.9594

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3384391E-04  (-0.5716709E-03)
 number of electron    3071.9999999 magnetization 
 augmentation part      927.9774539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3867
  1.0962  1.0962  1.0067  1.0067  0.7358  0.7358  0.6318  0.6318  0.7110  0.5101
  0.4442  0.4442  0.3010  0.3010  0.0899  0.0960  0.2563  0.2563  0.2708  0.2232
  0.2232  0.1389  0.1389  0.1450  0.1729  0.1729  0.1623  0.2433  0.1902  0.1902
  0.1966  0.2090  0.2183  0.2183  0.2240  0.2322

  free energy =  -0.197078252552E+04  energy without entropy=  -0.197097099993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4160: real time    0.1092
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  119.1529: real time   30.1202
       DOS:  cpu time    0.0171: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  119.9135: real time   30.3158

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1583970E-04  (-0.9586435E-04)
 number of electron    3071.9999999 magnetization 
 augmentation part      927.9774539 magnetization 

  free energy =  -0.197078254136E+04  energy without entropy=  -0.197097107488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6061: real time    0.4027
    FORLOC:  cpu time    0.5555: real time    0.1374
    FORNL :  cpu time    8.6303: real time    2.1586
    FORCOR:  cpu time    1.0491: real time    0.2619
    FORHAR:  cpu time    0.6093: real time    0.1525
    MIXING:  cpu time    0.1264: real time    0.0316
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.78254136 eV

  energy  without entropy=    -1970.97107488  energy(sigma->0) =    -1970.84538586
 
 d Force = 0.1198507E+00[ 0.355E-03, 0.239E+00]  d Energy = 0.1202919E+00-0.441E-03
 d Force =-0.2141135E+01[-0.127E+02, 0.837E+01]  d Ewald  =-0.2144901E+01 0.377E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0902: real time    0.2834


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0301: real time    0.0117

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.782541  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.413341 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.4539: real time   10.9232
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   13.9570: real time    3.4901
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  561.9041: real time  143.2530


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1944: real time    0.3007
    SETDIJ:  cpu time    1.2944: real time    0.3259
     EDDAV:  cpu time  129.5403: real time   32.7267
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6793: real time    0.4168
    MIXING:  cpu time    0.0466: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  133.7733: real time   33.7868

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.9710252E-01  (-0.1747279E-01)
 number of electron    3072.0000210 magnetization 
 augmentation part      927.9849682 magnetization 

  free energy =  -0.197087962804E+04  energy without entropy=  -0.197107323103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4137: real time    0.1079
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  127.1297: real time   32.1242
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6461: real time    0.4116
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  129.6673: real time   32.7634

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2117816E-01  (-0.1987225E-01)
 number of electron    3072.0000208 magnetization 
 augmentation part      927.9798461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3841
  1.1401  1.1401  1.0109  1.0109  0.7705  0.7705  0.7453  0.6663  0.6663  0.5242
  0.4344  0.4344  0.3084  0.3084  0.0906  0.0916  0.2717  0.2717  0.1123  0.2734
  0.1326  0.2040  0.2040  0.1556  0.1556  0.1594  0.2506  0.1964  0.1964  0.1913
  0.1945  0.1945  0.1995  0.2084  0.2248  0.2248  0.2301  0.2301

  free energy =  -0.197090080620E+04  energy without entropy=  -0.197109256948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4056: real time    0.1057
    SETDIJ:  cpu time    0.3290: real time    0.0827
     EDDAV:  cpu time  125.1771: real time   31.6288
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6201: real time    0.4051
    MIXING:  cpu time    0.1357: real time    0.0339
    --------------------------------------------
      LOOP:  cpu time  127.6841: real time   32.2605

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2777802E-02  (-0.1969062E-02)
 number of electron    3072.0000210 magnetization 
 augmentation part      927.9910852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3893
  1.1612  1.1612  1.0111  1.0111  0.8020  0.8020  0.7712  0.6742  0.6742  0.5934
  0.4487  0.4487  0.3632  0.3092  0.3092  0.3129  0.0860  0.0923  0.1052  0.2520
  0.2520  0.2310  0.2310  0.1340  0.1490  0.1490  0.1597  0.2352  0.2279  0.2279
  0.2171  0.2171  0.1871  0.1871  0.1941  0.1941  0.1907  0.1999  0.2113

  free energy =  -0.197089802840E+04  energy without entropy=  -0.197109130149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3954: real time    0.1058
    SETDIJ:  cpu time    0.3272: real time    0.0821
     EDDAV:  cpu time  138.3845: real time   34.9370
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6354: real time    0.4089
    MIXING:  cpu time    0.1488: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  140.9087: real time   35.5754

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.1132594E-03  (-0.2416150E-03)
 number of electron    3072.0000210 magnetization 
 augmentation part      927.9905957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3732
  1.0900  1.0900  0.9306  0.9306  0.8001  0.7246  0.7246  0.4766  0.4766  0.4775
  0.4775  0.3330  0.0868  0.0936  0.1049  0.2874  0.2874  0.2837  0.1421  0.1421
  0.2523  0.1555  0.2064  0.2064  0.2277  0.2277  0.2346  0.2197  0.2197  0.1758
  0.1758  0.2134  0.2056  0.1962  0.1871

  free energy =  -0.197089814166E+04  energy without entropy=  -0.197109136996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3978: real time    0.1037
    SETDIJ:  cpu time    0.3355: real time    0.0848
     EDDAV:  cpu time   98.5280: real time   24.9656
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   99.2772: real time   25.1581

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.2961891E-04  (-0.5593198E-04)
 number of electron    3072.0000210 magnetization 
 augmentation part      927.9905957 magnetization 

  free energy =  -0.197089811204E+04  energy without entropy=  -0.197109150955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6047: real time    0.4012
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6352: real time    2.1593
    FORCOR:  cpu time    1.0511: real time    0.2633
    FORHAR:  cpu time    0.6101: real time    0.1527
    MIXING:  cpu time    0.1218: real time    0.0304
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.89811204 eV

  energy  without entropy=    -1971.09150955  energy(sigma->0) =    -1970.96257787
 
 d Force = 0.1156458E+00[-0.342E-02, 0.235E+00]  d Energy = 0.1155707E+00 0.751E-04
 d Force =-0.3345249E+01[-0.138E+02, 0.716E+01]  d Ewald  =-0.3349382E+01 0.413E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0582: real time    0.2727


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0145: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.898112  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.528912 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.5246: real time   10.8914
    FEWALD:  cpu time    0.1494: real time    0.0379
    ORTHCH:  cpu time   14.0989: real time    3.5263
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time  698.9865: real time  177.7504


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0459: real time    0.2632
    SETDIJ:  cpu time    1.2576: real time    0.3147
     EDDAV:  cpu time  131.9989: real time   33.3855
       DOS:  cpu time    0.3734: real time    0.1131
    CHARGE:  cpu time    1.5514: real time    0.3930
    MIXING:  cpu time    0.0472: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  136.2747: real time   34.4814

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.8901404E-01  (-0.1863433E-01)
 number of electron    3072.0000327 magnetization 
 augmentation part      928.0111082 magnetization 

  free energy =  -0.197098715570E+04  energy without entropy=  -0.197118542233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4095: real time    0.1051
    SETDIJ:  cpu time    0.3339: real time    0.0841
     EDDAV:  cpu time  128.8977: real time   32.5636
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6228: real time    0.4058
    MIXING:  cpu time    0.1290: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  131.4119: real time   33.1952

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1979086E-01  (-0.2023150E-01)
 number of electron    3072.0000327 magnetization 
 augmentation part      928.0032680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3834
  1.1486  1.1486  0.9838  0.9838  0.8005  0.7728  0.7728  0.5897  0.4716  0.4716
  0.4454  0.3908  0.3908  0.3326  0.0875  0.0929  0.1024  0.2989  0.2717  0.2330
  0.2330  0.1401  0.1401  0.1477  0.2421  0.2421  0.2429  0.1765  0.1765  0.1988
  0.1988  0.1877  0.2240  0.2229  0.2064  0.2064  0.2116

  free energy =  -0.197100694656E+04  energy without entropy=  -0.197120578421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4049: real time    0.1060
    SETDIJ:  cpu time    0.3323: real time    0.0839
     EDDAV:  cpu time  123.0211: real time   31.0872
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6323: real time    0.4086
    MIXING:  cpu time    0.1283: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  125.5344: real time   31.7226

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2884428E-03  (-0.7782975E-03)
 number of electron    3072.0000327 magnetization 
 augmentation part      928.0026093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3926
  1.1726  1.1726  1.0172  1.0172  0.8494  0.8494  0.7434  0.6399  0.4725  0.4725
  0.5156  0.5156  0.3970  0.3212  0.3212  0.0843  0.0924  0.1020  0.2783  0.2469
  0.2469  0.1403  0.1403  0.1477  0.2486  0.2486  0.2441  0.1775  0.1775  0.2003
  0.2003  0.2296  0.1922  0.1922  0.2201  0.2116  0.2116  0.2101

  free energy =  -0.197100665812E+04  energy without entropy=  -0.197120538357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1049
    SETDIJ:  cpu time    0.3283: real time    0.0825
     EDDAV:  cpu time  118.7761: real time   30.0289
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6292: real time    0.4077
    MIXING:  cpu time    0.1357: real time    0.0339
    --------------------------------------------
      LOOP:  cpu time  121.2877: real time   30.6626

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2266094E-04  (-0.1099004E-03)
 number of electron    3072.0000327 magnetization 
 augmentation part      928.0018591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3954
  1.1670  1.1670  1.0278  1.0278  0.8868  0.8868  0.7364  0.6401  0.5472  0.5472
  0.4470  0.4470  0.3739  0.3739  0.3475  0.3475  0.0851  0.0924  0.1032  0.2671
  0.2671  0.2548  0.2548  0.1429  0.1429  0.1451  0.2436  0.2245  0.2245  0.1717
  0.2284  0.1826  0.1826  0.2146  0.2146  0.2019  0.2019  0.2018  0.2018

  free energy =  -0.197100668078E+04  energy without entropy=  -0.197120551079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3927: real time    0.1039
    SETDIJ:  cpu time    0.3361: real time    0.0851
     EDDAV:  cpu time   92.4017: real time   23.4281
       DOS:  cpu time    0.0362: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time   93.1681: real time   23.6282

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1921749E-04  (-0.4541255E-04)
 number of electron    3072.0000327 magnetization 
 augmentation part      928.0018591 magnetization 

  free energy =  -0.197100666156E+04  energy without entropy=  -0.197120566290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5716: real time    0.3931
    FORLOC:  cpu time    0.5414: real time    0.1373
    FORNL :  cpu time    8.6525: real time    2.1619
    FORCOR:  cpu time    1.0476: real time    0.2619
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1472: real time    0.0368
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.00666156 eV

  energy  without entropy=    -1971.20566290  energy(sigma->0) =    -1971.07299534
 
 d Force = 0.1086555E+00[-0.113E-01, 0.229E+00]  d Energy = 0.1085495E+00 0.106E-03
 d Force =-0.4660198E+01[-0.151E+02, 0.582E+01]  d Ewald  =-0.4664578E+01 0.438E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0712: real time    0.2764


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0211: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.006662  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.637461 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.2107: real time   10.9024
    FEWALD:  cpu time    0.1500: real time    0.0380
    ORTHCH:  cpu time   14.0159: real time    3.5061
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  674.9362: real time  171.8975


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1223: real time    0.2824
    SETDIJ:  cpu time    1.3792: real time    0.3457
     EDDAV:  cpu time  125.4980: real time   31.7332
       DOS:  cpu time    0.7334: real time    0.1991
    CHARGE:  cpu time    1.5519: real time    0.3903
    MIXING:  cpu time    0.0450: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  130.3323: real time   32.9625

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.8053557E-01  (-0.1782850E-01)
 number of electron    3072.0000311 magnetization 
 augmentation part      928.0100363 magnetization 

  free energy =  -0.197108721634E+04  energy without entropy=  -0.197129237183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4083: real time    0.1080
    SETDIJ:  cpu time    0.3284: real time    0.0822
     EDDAV:  cpu time  126.7954: real time   32.0365
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6300: real time    0.4076
    MIXING:  cpu time    0.1248: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  129.3046: real time   32.6702

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2473411E-01  (-0.2126882E-01)
 number of electron    3072.0000311 magnetization 
 augmentation part      928.0008603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4074
  1.2328  1.0814  1.0814  1.0033  0.8763  0.8763  0.7903  0.7903  0.6472  0.4205
  0.4205  0.4211  0.3653  0.3653  0.0922  0.2546  0.2546  0.1052  0.2681  0.1329
  0.1475  0.1475  0.1450  0.2516  0.2516  0.2238  0.2238  0.2340  0.1957  0.1957
  0.1834  0.1851  0.1851  0.2117  0.2069  0.1995

  free energy =  -0.197111195045E+04  energy without entropy=  -0.197131827502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4730: real time    0.1261
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  127.9876: real time   32.3315
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6183: real time    0.4050
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  130.5518: real time   32.9810

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.5299182E-02  (-0.4002997E-02)
 number of electron    3072.0000311 magnetization 
 augmentation part      927.9932941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4037
  1.2750  1.0822  1.0822  1.0131  0.8836  0.8836  0.7906  0.7906  0.6439  0.4175
  0.4175  0.4515  0.3659  0.3659  0.0785  0.2623  0.2623  0.0947  0.1052  0.2686
  0.2523  0.2523  0.1420  0.1499  0.1539  0.1539  0.2461  0.2226  0.2226  0.2322
  0.1940  0.1940  0.1816  0.2106  0.2070  0.1941  0.1941

  free energy =  -0.197110665127E+04  energy without entropy=  -0.197131189685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1052
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  129.1929: real time   32.6343
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6255: real time    0.4065
    MIXING:  cpu time    0.1324: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  131.6959: real time   33.2652

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.4935616E-03  (-0.6550803E-03)
 number of electron    3072.0000311 magnetization 
 augmentation part      927.9969981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4074
  1.5921  1.0894  1.0894  0.9166  0.9166  0.8256  0.7905  0.7905  0.6421  0.5104
  0.4268  0.4268  0.3623  0.3623  0.0741  0.3251  0.0946  0.1050  0.2533  0.2533
  0.1374  0.1494  0.1534  0.1534  0.2653  0.2558  0.2558  0.2360  0.2267  0.2267
  0.1910  0.1910  0.1814  0.1896  0.2108  0.2057  0.2057  0.1987

  free energy =  -0.197110615771E+04  energy without entropy=  -0.197131132712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4151: real time    0.1113
    SETDIJ:  cpu time    0.3283: real time    0.0824
     EDDAV:  cpu time  121.4029: real time   30.6871
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6038: real time    0.4031
    MIXING:  cpu time    0.1414: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  123.9069: real time   31.3217

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4483911E-05  (-0.1197494E-03)
 number of electron    3072.0000311 magnetization 
 augmentation part      927.9957268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  1.6415  1.1008  1.1008  0.9184  0.9184  0.8027  0.8027  0.8121  0.6460  0.4838
  0.4283  0.4283  0.4160  0.4160  0.0745  0.3181  0.0919  0.1047  0.2491  0.2491
  0.2731  0.1377  0.2565  0.2565  0.1529  0.1529  0.1604  0.2470  0.1703  0.1997
  0.1997  0.2314  0.2314  0.1843  0.2066  0.2066  0.2113  0.2050  0.1976

  free energy =  -0.197110615323E+04  energy without entropy=  -0.197131127746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4076: real time    0.1061
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time   73.3016: real time   18.6451
       DOS:  cpu time    0.0157: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   74.0543: real time   18.8373

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1583429E-04  (-0.1688931E-04)
 number of electron    3072.0000311 magnetization 
 augmentation part      927.9957268 magnetization 

  free energy =  -0.197110613739E+04  energy without entropy=  -0.197131125428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6187: real time    0.4047
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6204: real time    2.1569
    FORCOR:  cpu time    1.0525: real time    0.2624
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0013: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.10613739 eV

  energy  without entropy=    -1971.31125428  energy(sigma->0) =    -1971.17450969
 
 d Force = 0.9925812E-01[-0.201E-01, 0.219E+00]  d Energy = 0.9947583E-01-0.218E-03
 d Force =-0.6055173E+01[-0.165E+02, 0.439E+01]  d Ewald  =-0.6059729E+01 0.456E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0574: real time    0.2721


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0174: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.106137  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.736937 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4175: real time   10.9163
    FEWALD:  cpu time    0.1523: real time    0.0398
    ORTHCH:  cpu time   13.7012: real time    3.4252
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  786.2769: real time  199.9793


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7092: real time    0.1791
    SETDIJ:  cpu time    1.1874: real time    0.2974
     EDDAV:  cpu time  134.1303: real time   34.0005
       DOS:  cpu time    0.0026: real time    0.0031
    CHARGE:  cpu time    1.5509: real time    0.3901
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  137.6288: real time   34.8823

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.6706979E-01  (-0.1998651E-01)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.9764695 magnetization 

  free energy =  -0.197117322301E+04  energy without entropy=  -0.197138535481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4102: real time    0.1076
    SETDIJ:  cpu time    0.3308: real time    0.0833
     EDDAV:  cpu time  127.1587: real time   32.1263
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6409: real time    0.4081
    MIXING:  cpu time    0.1243: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  129.6805: real time   32.7606

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2279939E-01  (-0.2257908E-01)
 number of electron    3072.0000143 magnetization 
 augmentation part      927.9873017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4137
  1.7568  1.1018  1.1018  0.8444  0.8444  0.8298  0.7721  0.7721  0.5883  0.4797
  0.4797  0.4608  0.0748  0.0899  0.1103  0.2867  0.2867  0.2995  0.2067  0.2067
  0.2534  0.2534  0.2390  0.2390  0.1521  0.1495  0.1784  0.1784  0.2290  0.2223
  0.2174  0.2046  0.2046  0.2036  0.1877  0.1877

  free energy =  -0.197119602240E+04  energy without entropy=  -0.197140665342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3937: real time    0.1049
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  128.1146: real time   32.3632
       DOS:  cpu time    0.0184: real time    0.0047
    CHARGE:  cpu time    1.6002: real time    0.4026
    MIXING:  cpu time    0.1273: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  130.5783: real time   32.9885

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.1039227E-02  (-0.1377704E-02)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.9909115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4133
  1.7560  1.1093  1.1093  0.8619  0.8435  0.8435  0.7745  0.7745  0.5909  0.4879
  0.4879  0.4582  0.3781  0.0741  0.0900  0.1080  0.2767  0.2767  0.2990  0.1276
  0.2582  0.2582  0.2541  0.2541  0.2056  0.2056  0.1521  0.1649  0.1742  0.1742
  0.2227  0.2165  0.2165  0.1983  0.2011  0.2011  0.2065

  free energy =  -0.197119498317E+04  energy without entropy=  -0.197140695626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3985: real time    0.1042
    SETDIJ:  cpu time    0.3337: real time    0.0816
     EDDAV:  cpu time  131.4444: real time   33.1992
       DOS:  cpu time    0.0281: real time    0.0046
    CHARGE:  cpu time    1.6325: real time    0.4081
    MIXING:  cpu time    0.1325: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  133.9713: real time   33.8307

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.5110982E-05  (-0.2130438E-03)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.9946949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4133
  1.7566  1.1202  1.1202  0.9223  0.8581  0.8581  0.7953  0.7953  0.5938  0.4685
  0.4685  0.4545  0.4545  0.0744  0.2868  0.2868  0.0900  0.2990  0.1026  0.1177
  0.2634  0.2634  0.2534  0.2534  0.1523  0.2132  0.2132  0.1712  0.1712  0.1797
  0.1797  0.1939  0.2222  0.2038  0.2103  0.2103  0.2136  0.2136

  free energy =  -0.197119497806E+04  energy without entropy=  -0.197140628619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3993: real time    0.1065
    SETDIJ:  cpu time    0.3345: real time    0.0843
     EDDAV:  cpu time   88.9324: real time   22.5566
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   89.6838: real time   22.7520

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.6119662E-04  (-0.4125734E-04)
 number of electron    3072.0000142 magnetization 
 augmentation part      927.9946949 magnetization 

  free energy =  -0.197119491686E+04  energy without entropy=  -0.197140644301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5856: real time    0.3985
    FORLOC:  cpu time    0.5593: real time    0.1375
    FORNL :  cpu time    8.6318: real time    2.1588
    FORCOR:  cpu time    1.0554: real time    0.2650
    FORHAR:  cpu time    0.6056: real time    0.1514
    MIXING:  cpu time    0.1340: real time    0.0335
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.19491686 eV

  energy  without entropy=    -1971.40644301  energy(sigma->0) =    -1971.26542558
 
 d Force = 0.8834326E-01[-0.315E-01, 0.208E+00]  d Energy = 0.8877947E-01-0.436E-03
 d Force =-0.7472601E+01[-0.179E+02, 0.293E+01]  d Ewald  =-0.7477254E+01 0.465E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0622: real time    0.2739


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0228: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.194917  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.825717 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.2288: real time   10.9056
    FEWALD:  cpu time    0.1494: real time    0.0379
    ORTHCH:  cpu time   13.9591: real time    3.4909
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  688.4161: real time  175.3056


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1225: real time    0.2805
    SETDIJ:  cpu time    1.3917: real time    0.3488
     EDDAV:  cpu time  134.1801: real time   33.8883
       DOS:  cpu time    0.3743: real time    0.0955
    CHARGE:  cpu time    1.5698: real time    0.3946
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  138.6886: real time   35.0203

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.5594329E-01  (-0.2107890E-01)
 number of electron    3071.9999884 magnetization 
 augmentation part      928.0036180 magnetization 

  free energy =  -0.197125092135E+04  energy without entropy=  -0.197146815602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5362: real time    0.1422
    SETDIJ:  cpu time    0.3304: real time    0.0833
     EDDAV:  cpu time  127.0361: real time   32.0925
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6206: real time    0.4052
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  129.6902: real time   32.7650

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2069577E-01  (-0.2117448E-01)
 number of electron    3071.9999884 magnetization 
 augmentation part      927.9976650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4040
  1.4807  1.0380  1.0380  0.9611  0.8715  0.8715  0.7134  0.5851  0.5851  0.4593
  0.4593  0.3534  0.3534  0.0762  0.1012  0.1012  0.3003  0.3003  0.2727  0.1502
  0.1642  0.1642  0.1749  0.1749  0.2492  0.2345  0.2345  0.2367  0.2230  0.2230
  0.1905  0.1905  0.1956  0.2041  0.2074

  free energy =  -0.197127161712E+04  energy without entropy=  -0.197148939287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4070: real time    0.1063
    SETDIJ:  cpu time    0.3254: real time    0.0814
     EDDAV:  cpu time  123.1200: real time   31.1144
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6276: real time    0.4072
    MIXING:  cpu time    0.1234: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.6209: real time   31.7447

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1593373E-03  (-0.6763574E-03)
 number of electron    3071.9999884 magnetization 
 augmentation part      927.9946051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4097
  1.5552  1.0404  1.0404  0.9284  0.8949  0.8949  0.7155  0.6003  0.6003  0.5866
  0.5866  0.3242  0.3242  0.3369  0.3369  0.0754  0.0936  0.1068  0.2770  0.2502
  0.2354  0.2354  0.1503  0.1786  0.1786  0.1647  0.1647  0.2375  0.2240  0.2221
  0.1886  0.1886  0.1959  0.2048  0.2048  0.2059

  free energy =  -0.197127177646E+04  energy without entropy=  -0.197148927637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1051
    SETDIJ:  cpu time    0.3290: real time    0.0827
     EDDAV:  cpu time  118.2473: real time   29.9012
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6247: real time    0.4048
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  120.7469: real time   30.5301

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.3664522E-05  (-0.1540537E-03)
 number of electron    3071.9999884 magnetization 
 augmentation part      927.9951163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4089
  1.5481  1.0390  1.0390  1.0100  0.9101  0.9101  0.6805  0.6805  0.6873  0.5896
  0.5896  0.3208  0.3208  0.3354  0.3354  0.0747  0.0941  0.1093  0.1093  0.2734
  0.2481  0.2374  0.2374  0.1904  0.1904  0.1593  0.1716  0.1716  0.2381  0.2280
  0.1799  0.1866  0.1973  0.2062  0.2062  0.2112  0.2134

  free energy =  -0.197127178012E+04  energy without entropy=  -0.197148941223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1063
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time   87.3690: real time   22.1666
       DOS:  cpu time    0.0187: real time    0.0049
    CHARGE:  cpu time    1.6243: real time    0.4070
    MIXING:  cpu time    0.1324: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time   89.8786: real time   22.7997

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1405289E-03  (-0.6442603E-04)
 number of electron    3071.9999884 magnetization 
 augmentation part      927.9954429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4131
  1.5415  1.0564  1.0564  1.1054  0.9038  0.9038  0.7477  0.7477  0.7078  0.5840
  0.5840  0.4040  0.3263  0.3263  0.0760  0.2864  0.2864  0.0989  0.0989  0.1070
  0.2898  0.1770  0.1770  0.1593  0.1658  0.2469  0.1794  0.1867  0.1888  0.2345
  0.2345  0.2329  0.2293  0.2169  0.2169  0.1986  0.2064  0.2064

  free energy =  -0.197127163960E+04  energy without entropy=  -0.197148944302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3951: real time    0.1051
    SETDIJ:  cpu time    0.3359: real time    0.0849
     EDDAV:  cpu time   84.9999: real time   21.5730
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   85.7474: real time   21.7672

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.3846781E-04  (-0.2932393E-04)
 number of electron    3071.9999884 magnetization 
 augmentation part      927.9954429 magnetization 

  free energy =  -0.197127160113E+04  energy without entropy=  -0.197148923069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6051: real time    0.4015
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6244: real time    2.1568
    FORCOR:  cpu time    1.0486: real time    0.2621
    FORHAR:  cpu time    0.6072: real time    0.1519
    MIXING:  cpu time    0.1336: real time    0.0334
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.27160113 eV

  energy  without entropy=    -1971.48923069  energy(sigma->0) =    -1971.34414431
 
 d Force = 0.7664026E-01[-0.420E-01, 0.195E+00]  d Energy = 0.7668426E-01-0.440E-04
 d Force =-0.8879779E+01[-0.192E+02, 0.148E+01]  d Ewald  =-0.8884382E+01 0.460E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0611: real time    0.2735


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.271601  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.902401 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4596: real time   10.8944
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9910: real time    3.4993
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  757.4481: real time  192.6969


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1672: real time    0.2938
    SETDIJ:  cpu time    1.3195: real time    0.3303
     EDDAV:  cpu time  128.2023: real time   32.4663
       DOS:  cpu time    0.5258: real time    0.1296
    CHARGE:  cpu time    1.6189: real time    0.4051
    MIXING:  cpu time    0.0483: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  132.8838: real time   33.6376

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4402407E-01  (-0.2020668E-01)
 number of electron    3071.9999843 magnetization 
 augmentation part      927.9967334 magnetization 

  free energy =  -0.197131566367E+04  energy without entropy=  -0.197153895389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4152: real time    0.1082
    SETDIJ:  cpu time    0.3296: real time    0.0827
     EDDAV:  cpu time  127.0510: real time   32.0983
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6179: real time    0.4045
    MIXING:  cpu time    0.1503: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.5820: real time   32.7360

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2131899E-01  (-0.2132895E-01)
 number of electron    3071.9999842 magnetization 
 augmentation part      927.9961631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4229
  1.7465  1.4036  0.9101  0.9101  0.9046  0.9046  0.7212  0.7212  0.7131  0.5405
  0.3731  0.3731  0.0761  0.0836  0.2828  0.2828  0.1068  0.1116  0.2932  0.2932
  0.1729  0.1729  0.2503  0.2503  0.1637  0.1696  0.2321  0.2321  0.1878  0.1890
  0.1959  0.1959  0.2104  0.2104  0.2152

  free energy =  -0.197133698266E+04  energy without entropy=  -0.197156119874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4001: real time    0.1069
    SETDIJ:  cpu time    0.3329: real time    0.0841
     EDDAV:  cpu time  121.8029: real time   30.7845
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6313: real time    0.4079
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  124.3081: real time   31.4187

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4424019E-03  (-0.9972425E-03)
 number of electron    3071.9999843 magnetization 
 augmentation part      927.9976200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4271
  1.8654  1.4939  0.9226  0.9226  0.9084  0.9084  0.7656  0.6577  0.6577  0.5642
  0.4210  0.3707  0.0759  0.0840  0.1026  0.1133  0.3199  0.2806  0.2806  0.2838
  0.2838  0.2340  0.2340  0.2454  0.1607  0.2333  0.2333  0.1686  0.2184  0.1891
  0.1891  0.1862  0.1946  0.1946  0.2059  0.2059

  free energy =  -0.197133654026E+04  energy without entropy=  -0.197155988628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time    0.6312: real time    0.1622
    SETDIJ:  cpu time    0.3319: real time    0.0815
     EDDAV:  cpu time  124.3028: real time   31.4092
       DOS:  cpu time    0.0196: real time    0.0044
    CHARGE:  cpu time    1.6211: real time    0.4053
    MIXING:  cpu time    0.1280: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  127.0343: real time   32.0946

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.8825446E-06  (-0.1863480E-03)
 number of electron    3071.9999843 magnetization 
 augmentation part      927.9958745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4282
  1.8790  1.5017  0.9615  0.9615  0.9017  0.9017  0.7791  0.6434  0.6434  0.5962
  0.5324  0.3557  0.3301  0.2940  0.2940  0.0738  0.0845  0.1027  0.1082  0.2835
  0.2835  0.2519  0.2519  0.2529  0.1955  0.1955  0.1599  0.1669  0.2359  0.2305
  0.2158  0.2109  0.1936  0.1936  0.2024  0.1937  0.1797

  free energy =  -0.197133653937E+04  energy without entropy=  -0.197155996528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3995: real time    0.1048
    SETDIJ:  cpu time    0.3359: real time    0.0849
     EDDAV:  cpu time   90.9978: real time   23.0715
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   91.7505: real time   23.2656

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.7501716E-04  (-0.5266616E-04)
 number of electron    3071.9999843 magnetization 
 augmentation part      927.9958745 magnetization 

  free energy =  -0.197133646436E+04  energy without entropy=  -0.197155990746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6052: real time    0.4013
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.6113: real time    2.1537
    FORCOR:  cpu time    1.0445: real time    0.2608
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1300: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.33646436 eV

  energy  without entropy=    -1971.55990746  energy(sigma->0) =    -1971.41094539
 
 d Force = 0.6426831E-01[-0.551E-01, 0.184E+00]  d Energy = 0.6486323E-01-0.595E-03
 d Force =-0.1022441E+02[-0.205E+02, 0.753E-01]  d Ewald  =-0.1022888E+02 0.447E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0819: real time    0.2808


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.336464  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.967264 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.4666: real time   10.9285
    FEWALD:  cpu time    0.1507: real time    0.0382
    ORTHCH:  cpu time   14.0741: real time    3.5194
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  672.8258: real time  171.3079


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7310: real time    0.1846
    SETDIJ:  cpu time    1.2463: real time    0.3125
     EDDAV:  cpu time  126.2872: real time   31.9380
       DOS:  cpu time    0.3162: real time    0.1032
    CHARGE:  cpu time    1.5476: real time    0.3893
    MIXING:  cpu time    0.0472: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  130.1789: real time   32.9405

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.3461855E-01  (-0.1894448E-01)
 number of electron    3072.0000111 magnetization 
 augmentation part      927.9992967 magnetization 

  free energy =  -0.197137115792E+04  energy without entropy=  -0.197160001357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7976: real time    0.2393
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  127.0863: real time   32.1056
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6246: real time    0.4063
    MIXING:  cpu time    0.1385: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  129.9894: real time   32.8716

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1954656E-01  (-0.1976226E-01)
 number of electron    3072.0000110 magnetization 
 augmentation part      927.9928462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4297
  1.8977  1.4989  0.9729  0.9729  0.9003  0.9003  0.7430  0.7430  0.7722  0.6451
  0.4807  0.4807  0.3664  0.0723  0.3034  0.3034  0.3121  0.3121  0.0844  0.0985
  0.1152  0.2795  0.2324  0.2324  0.2302  0.2302  0.1604  0.1713  0.1713  0.2341
  0.2323  0.2196  0.2196  0.1772  0.2127  0.2050  0.1874  0.1929  0.1929

  free energy =  -0.197139070448E+04  energy without entropy=  -0.197161910146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3971: real time    0.1063
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  121.1555: real time   30.6222
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6145: real time    0.4037
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  123.6601: real time   31.2556

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2675904E-03  (-0.7208954E-03)
 number of electron    3072.0000111 magnetization 
 augmentation part      927.9909943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4402
  1.8484  1.4170  0.9265  0.9265  0.9288  0.8198  0.8198  0.7176  0.6644  0.6644
  0.4883  0.4883  0.0726  0.0915  0.3228  0.1078  0.2874  0.2874  0.2666  0.2332
  0.2332  0.1712  0.1712  0.1586  0.1676  0.2320  0.2320  0.2253  0.2253  0.1937
  0.1937  0.1936  0.2178  0.2063  0.2063

  free energy =  -0.197139043689E+04  energy without entropy=  -0.197161904526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4144: real time    0.1080
    SETDIJ:  cpu time    0.3258: real time    0.0815
     EDDAV:  cpu time  123.0327: real time   31.0996
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6340: real time    0.4095
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  125.5480: real time   31.7340

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5084573E-04  (-0.1320814E-03)
 number of electron    3072.0000111 magnetization 
 augmentation part      927.9905468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4379
  1.8523  1.4170  0.8666  0.8666  0.9205  0.9273  0.9273  0.6825  0.6438  0.6438
  0.5602  0.4603  0.0733  0.0913  0.1049  0.3121  0.3121  0.2807  0.2807  0.2945
  0.1551  0.1773  0.1773  0.1715  0.2515  0.1846  0.1925  0.1925  0.1964  0.2062
  0.2062  0.2144  0.2282  0.2282  0.2299  0.2345

  free energy =  -0.197139048774E+04  energy without entropy=  -0.197161906479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4616: real time    0.1217
    SETDIJ:  cpu time    0.3279: real time    0.0824
     EDDAV:  cpu time   93.6771: real time   23.7424
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   94.4827: real time   23.9505

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.6761443E-04  (-0.7936062E-04)
 number of electron    3072.0000111 magnetization 
 augmentation part      927.9905468 magnetization 

  free energy =  -0.197139042012E+04  energy without entropy=  -0.197161899301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5998: real time    0.4000
    FORLOC:  cpu time    0.5486: real time    0.1371
    FORNL :  cpu time    8.6266: real time    2.1576
    FORCOR:  cpu time    1.0451: real time    0.2615
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1243: real time    0.0311
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.39042012 eV

  energy  without entropy=    -1971.61899301  energy(sigma->0) =    -1971.46661108
 
 d Force = 0.5213708E-01[-0.653E-01, 0.170E+00]  d Energy = 0.5395577E-01-0.182E-02
 d Force =-0.1146755E+02[-0.217E+02,-0.123E+01]  d Ewald  =-0.1147175E+02 0.420E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0766: real time    0.2784


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0213: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.390420  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.021220 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2091: real time   10.8926
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   14.0923: real time    3.5240
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  670.4734: real time  170.7688


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0090: real time    0.2541
    SETDIJ:  cpu time    1.3817: real time    0.3455
     EDDAV:  cpu time  125.5784: real time   31.7254
       DOS:  cpu time    0.4550: real time    0.1746
    CHARGE:  cpu time    1.5575: real time    0.3931
    MIXING:  cpu time    0.0474: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  130.0295: real time   32.9047

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2406387E-01  (-0.1969617E-01)
 number of electron    3072.0000385 magnetization 
 augmentation part      927.9815548 magnetization 

  free energy =  -0.197141455161E+04  energy without entropy=  -0.197164620086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4059: real time    0.1076
    SETDIJ:  cpu time    0.3542: real time    0.0911
     EDDAV:  cpu time  123.8407: real time   31.2963
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6186: real time    0.4051
    MIXING:  cpu time    0.1328: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  126.3708: real time   31.9375

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1961805E-01  (-0.1983910E-01)
 number of electron    3072.0000386 magnetization 
 augmentation part      927.9823467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4375
  1.8435  1.4193  1.0072  1.0072  0.9467  0.9025  0.9025  0.7083  0.6298  0.6298
  0.5061  0.5061  0.4750  0.3799  0.0703  0.0901  0.1091  0.2864  0.2864  0.2922
  0.1324  0.1540  0.1815  0.1815  0.2520  0.1691  0.2429  0.2377  0.2304  0.2304
  0.1870  0.1870  0.2134  0.2134  0.2100  0.1994  0.2024  0.2024

  free energy =  -0.197143416966E+04  energy without entropy=  -0.197166663511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3970: real time    0.1054
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  123.4190: real time   31.1848
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6410: real time    0.4103
    MIXING:  cpu time    0.1363: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  125.9371: real time   31.8207

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1137684E-02  (-0.1251388E-02)
 number of electron    3072.0000385 magnetization 
 augmentation part      927.9865311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4415
  1.8400  1.4226  1.0161  1.0161  0.9721  0.8799  0.8799  0.6873  0.6873  0.7058
  0.6187  0.6187  0.4871  0.3611  0.0694  0.0887  0.3070  0.3070  0.1083  0.2909
  0.1350  0.2687  0.1476  0.1783  0.1783  0.1682  0.2372  0.2372  0.2312  0.2312
  0.2233  0.2197  0.2197  0.1876  0.1876  0.1915  0.2113  0.2007  0.2007

  free energy =  -0.197143303197E+04  energy without entropy=  -0.197166501152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4054: real time    0.1059
    SETDIJ:  cpu time    0.3248: real time    0.0813
     EDDAV:  cpu time  132.9446: real time   33.5711
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6202: real time    0.4051
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  135.4610: real time   34.2050

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.3851589E-04  (-0.1924110E-03)
 number of electron    3072.0000385 magnetization 
 augmentation part      927.9871663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4339
  1.8370  1.3859  1.0610  0.9748  0.9748  0.8551  0.7742  0.7742  0.5807  0.5807
  0.4714  0.0732  0.0922  0.2857  0.2857  0.1187  0.2786  0.2786  0.2765  0.1372
  0.2681  0.1490  0.1842  0.1842  0.2418  0.2159  0.2159  0.2251  0.2251  0.2232
  0.1772  0.2042  0.1992  0.1892  0.1892

  free energy =  -0.197143307049E+04  energy without entropy=  -0.197166488782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3979: real time    0.1051
    SETDIJ:  cpu time    0.3275: real time    0.0824
     EDDAV:  cpu time   94.2882: real time   23.8971
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   95.0303: real time   24.0888

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.3377505E-04  (-0.4927985E-04)
 number of electron    3072.0000385 magnetization 
 augmentation part      927.9871663 magnetization 

  free energy =  -0.197143303671E+04  energy without entropy=  -0.197166514492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6190: real time    0.4048
    FORLOC:  cpu time    0.5502: real time    0.1376
    FORNL :  cpu time    8.6873: real time    2.1724
    FORCOR:  cpu time    1.0452: real time    0.2613
    FORHAR:  cpu time    0.6075: real time    0.1519
    MIXING:  cpu time    0.1202: real time    0.0301
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.43303671 eV

  energy  without entropy=    -1971.66514492  energy(sigma->0) =    -1971.51040611
 
 d Force = 0.4195289E-01[-0.748E-01, 0.159E+00]  d Energy = 0.4261659E-01-0.664E-03
 d Force =-0.1256954E+02[-0.227E+02,-0.240E+01]  d Ewald  =-0.1257342E+02 0.387E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0672: real time    0.2757


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0257: real time    0.0088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.433037  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.063836 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4029: real time   10.8956
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0410: real time    3.5123
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  679.9436: real time  173.0567


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5271: real time    0.3835
    SETDIJ:  cpu time    1.2363: real time    0.3092
     EDDAV:  cpu time  122.8343: real time   31.0843
       DOS:  cpu time    0.6205: real time    0.1553
    CHARGE:  cpu time    1.5656: real time    0.3914
    MIXING:  cpu time    0.0459: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  127.8321: real time   32.3359

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1500748E-01  (-0.1833470E-01)
 number of electron    3072.0000325 magnetization 
 augmentation part      927.9881540 magnetization 

  free energy =  -0.197144807797E+04  energy without entropy=  -0.197168232016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1087
    SETDIJ:  cpu time    0.3706: real time    0.0965
     EDDAV:  cpu time  127.2191: real time   32.1410
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6316: real time    0.4080
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.7781: real time   32.7907

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1853186E-01  (-0.1952499E-01)
 number of electron    3072.0000324 magnetization 
 augmentation part      927.9823666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4354
  1.8444  1.3880  1.1185  1.0158  1.0158  0.8087  0.8087  0.8337  0.6346  0.6346
  0.3797  0.3797  0.4059  0.0726  0.0908  0.1041  0.3081  0.2877  0.2877  0.1385
  0.1474  0.2748  0.1817  0.1817  0.2227  0.2227  0.1803  0.1899  0.1899  0.2348
  0.2348  0.1963  0.2261  0.2261  0.2072  0.2170  0.2170

  free energy =  -0.197146660982E+04  energy without entropy=  -0.197170063892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4020: real time    0.1051
    SETDIJ:  cpu time    0.3243: real time    0.0812
     EDDAV:  cpu time  121.6775: real time   30.7492
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6122: real time    0.4031
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  124.1656: real time   31.3762

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8222270E-03  (-0.1262456E-02)
 number of electron    3072.0000326 magnetization 
 augmentation part      927.9858542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4416
  1.8466  1.4284  1.1208  1.0499  1.0499  0.8707  0.8707  0.8499  0.6422  0.6422
  0.4502  0.4502  0.3791  0.3791  0.0725  0.0906  0.1039  0.2854  0.2854  0.1357
  0.1470  0.2738  0.1851  0.1851  0.2299  0.2299  0.1812  0.1842  0.2327  0.2327
  0.2348  0.1957  0.1957  0.2073  0.2073  0.2215  0.2164  0.2164

  free energy =  -0.197146578760E+04  energy without entropy=  -0.197170005108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1080
    SETDIJ:  cpu time    0.3281: real time    0.0823
     EDDAV:  cpu time  130.0520: real time   32.8506
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6330: real time    0.4083
    MIXING:  cpu time    0.1369: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  132.5681: real time   33.4876

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.6712828E-04  (-0.2382254E-03)
 number of electron    3072.0000326 magnetization 
 augmentation part      927.9866174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4447
  1.8263  1.4658  1.0761  1.0761  1.0737  0.9290  0.9290  0.8917  0.6763  0.6763
  0.4637  0.4637  0.3793  0.3793  0.0724  0.0994  0.0898  0.3218  0.1313  0.2769
  0.2769  0.1468  0.2666  0.1871  0.1871  0.2525  0.2525  0.1772  0.1847  0.1847
  0.2249  0.2249  0.2293  0.1955  0.2067  0.2067  0.2086  0.2162  0.2162

  free energy =  -0.197146585473E+04  energy without entropy=  -0.197170001240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4174: real time    0.1088
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  109.6030: real time   27.7315
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6236: real time    0.4059
    MIXING:  cpu time    0.1487: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  112.1356: real time   28.3693

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.1171099E-03  (-0.1197892E-03)
 number of electron    3072.0000325 magnetization 
 augmentation part      927.9875461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4533
  1.9486  1.2517  1.2309  1.2309  0.9409  0.9409  0.6577  0.6577  0.6324  0.6324
  0.4666  0.4666  0.3827  0.3827  0.0746  0.0960  0.1292  0.1292  0.2706  0.1796
  0.1796  0.1598  0.2532  0.2532  0.1826  0.1826  0.1853  0.2369  0.2272  0.2272
  0.2216  0.2216  0.1999  0.2207  0.2121

  free energy =  -0.197146573762E+04  energy without entropy=  -0.197170007494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4029: real time    0.1054
    SETDIJ:  cpu time    0.3254: real time    0.0813
     EDDAV:  cpu time  101.6185: real time   25.7337
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6277: real time    0.4070
    MIXING:  cpu time    0.1240: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  104.1157: real time   26.3628

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.2260961E-03  (-0.1836646E-03)
 number of electron    3072.0000325 magnetization 
 augmentation part      927.9869929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4627
  1.9924  1.5367  1.2636  1.1200  1.0276  1.0276  0.6907  0.6907  0.6630  0.6630
  0.4597  0.4597  0.3982  0.3982  0.0744  0.0956  0.1267  0.1267  0.2754  0.1751
  0.1751  0.1601  0.1710  0.2534  0.2534  0.2560  0.1864  0.1864  0.2304  0.2304
  0.2200  0.2200  0.2009  0.2248  0.2066  0.2169

  free energy =  -0.197146596371E+04  energy without entropy=  -0.197170018622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   7)  ---------------------------------------


    POTLOK:  cpu time    0.4034: real time    0.1051
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time   99.6036: real time   25.2327
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6137: real time    0.4035
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  102.0924: real time   25.8595

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.2393586E-03  (-0.1721262E-03)
 number of electron    3072.0000325 magnetization 
 augmentation part      927.9858832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4748
  2.0559  1.7210  1.2582  1.1762  1.1762  1.0685  0.7214  0.7214  0.6529  0.6529
  0.4886  0.4886  0.4344  0.4344  0.0752  0.0957  0.1192  0.1315  0.1736  0.1736
  0.1599  0.2742  0.2742  0.1709  0.2535  0.2535  0.2277  0.2277  0.2388  0.2298
  0.2298  0.1861  0.1861  0.2019  0.2019  0.2132  0.2174

  free energy =  -0.197146572435E+04  energy without entropy=  -0.197169990338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3977: real time    0.1056
    SETDIJ:  cpu time    0.3661: real time    0.0933
     EDDAV:  cpu time   99.0385: real time   25.0848
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   99.8197: real time   25.2880

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.3688107E-04  (-0.8981657E-04)
 number of electron    3072.0000325 magnetization 
 augmentation part      927.9858832 magnetization 

  free energy =  -0.197146568747E+04  energy without entropy=  -0.197170000488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6106: real time    0.4027
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6534: real time    2.1649
    FORCOR:  cpu time    1.0508: real time    0.2628
    FORHAR:  cpu time    0.6075: real time    0.1529
    MIXING:  cpu time    0.1278: real time    0.0318
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.46568747 eV

  energy  without entropy=    -1971.70000488  energy(sigma->0) =    -1971.54379327
 
 d Force = 0.2984551E-01[-0.889E-01, 0.149E+00]  d Energy = 0.3265076E-01-0.281E-02
 d Force =-0.1350593E+02[-0.236E+02,-0.341E+01]  d Ewald  =-0.1350942E+02 0.349E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0672: real time    0.2746


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0496: real time    0.0167

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.465687  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.096487 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.1441: real time   10.8793
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   14.0717: real time    3.5220
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  999.4607: real time  253.9780


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7977: real time    0.2011
    SETDIJ:  cpu time    1.1594: real time    0.2900
     EDDAV:  cpu time  121.7136: real time   30.8357
       DOS:  cpu time    0.3739: real time    0.1096
    CHARGE:  cpu time    1.5521: real time    0.3905
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  125.6474: real time   31.8397

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.6920427E-03  (-0.2154288E-01)
 number of electron    3072.0000043 magnetization 
 augmentation part      927.9850980 magnetization 

  free energy =  -0.197146641640E+04  energy without entropy=  -0.197170126938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4089: real time    0.1096
    SETDIJ:  cpu time    0.3281: real time    0.0822
     EDDAV:  cpu time  125.1422: real time   31.6226
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6370: real time    0.4073
    MIXING:  cpu time    0.1383: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  127.6699: real time   32.2606

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2315646E-01  (-0.2364528E-01)
 number of electron    3072.0000044 magnetization 
 augmentation part      927.9657314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4794
  2.3011  1.8705  1.2525  1.2311  1.2311  0.9568  0.7646  0.7646  0.6698  0.6698
  0.5695  0.5695  0.4299  0.4299  0.0757  0.0890  0.1103  0.1211  0.2862  0.2862
  0.2611  0.2611  0.2596  0.1803  0.1803  0.1615  0.1615  0.2352  0.2352  0.1826
  0.1826  0.2361  0.2251  0.2251  0.1947  0.1988  0.2043  0.2155  0.2155

  free energy =  -0.197148957285E+04  energy without entropy=  -0.197172356556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1069
    SETDIJ:  cpu time    0.3354: real time    0.0847
     EDDAV:  cpu time  123.0886: real time   31.1129
       DOS:  cpu time    0.0186: real time    0.0048
    CHARGE:  cpu time    1.6210: real time    0.4053
    MIXING:  cpu time    0.1504: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  125.6156: real time   31.7521

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.9982016E-03  (-0.1430325E-02)
 number of electron    3072.0000043 magnetization 
 augmentation part      927.9605485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4753
  2.1751  1.7021  1.1950  1.1950  1.0019  1.0019  0.7069  0.7069  0.6710  0.5862
  0.5862  0.4045  0.3430  0.3430  0.0766  0.0915  0.2611  0.2611  0.1148  0.1213
  0.2557  0.2557  0.1865  0.1865  0.1615  0.1673  0.2356  0.1806  0.2203  0.2203
  0.2151  0.1987  0.1987  0.2003  0.2067

  free energy =  -0.197148857465E+04  energy without entropy=  -0.197172348598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4812: real time    0.1316
    SETDIJ:  cpu time    0.3319: real time    0.0836
     EDDAV:  cpu time  129.6573: real time   32.7527
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6293: real time    0.4074
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  132.2413: real time   33.4108

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.5803892E-04  (-0.2276496E-03)
 number of electron    3072.0000044 magnetization 
 augmentation part      927.9601719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4725
  2.1790  1.6985  1.1853  1.1853  1.1131  1.0359  0.6988  0.6988  0.6285  0.6285
  0.6167  0.4044  0.3397  0.3397  0.0765  0.0916  0.2728  0.2728  0.1170  0.1233
  0.2598  0.2598  0.1813  0.1813  0.1546  0.1641  0.1811  0.2375  0.2250  0.2250
  0.1987  0.1987  0.1938  0.2207  0.2101  0.2131

  free energy =  -0.197148863269E+04  energy without entropy=  -0.197172318841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5116: real time    0.1348
    SETDIJ:  cpu time    0.3267: real time    0.0819
     EDDAV:  cpu time  111.9004: real time   28.3113
       DOS:  cpu time    0.0158: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  112.7643: real time   28.5321

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.9742077E-04  (-0.7510931E-04)
 number of electron    3072.0000044 magnetization 
 augmentation part      927.9601719 magnetization 

  free energy =  -0.197148853527E+04  energy without entropy=  -0.197172302204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6063: real time    0.4008
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6353: real time    2.1596
    FORCOR:  cpu time    1.0559: real time    0.2646
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1241: real time    0.0309
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.48853527 eV

  energy  without entropy=    -1971.72302204  energy(sigma->0) =    -1971.56669753
 
 d Force = 0.2076832E-01[-0.925E-01, 0.134E+00]  d Energy = 0.2284780E-01-0.208E-02
 d Force =-0.1423550E+02[-0.243E+02,-0.422E+01]  d Ewald  =-0.1423857E+02 0.307E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0721: real time    0.2769


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0181: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.488535  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.119335 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5455: real time   10.9183
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   13.8479: real time    3.4636
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  690.6575: real time  175.7855


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1402: real time    0.2868
    SETDIJ:  cpu time    1.2125: real time    0.3038
     EDDAV:  cpu time  124.3227: real time   31.4512
       DOS:  cpu time    0.4040: real time    0.1157
    CHARGE:  cpu time    1.5741: real time    0.3957
    MIXING:  cpu time    0.0494: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time  128.7064: real time   32.5669

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.4016945E-02  (-0.2040934E-01)
 number of electron    3072.0000044 magnetization 
 augmentation part      927.9151647 magnetization 

  free energy =  -0.197148461575E+04  energy without entropy=  -0.197171711423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4871: real time    0.1273
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  125.2787: real time   31.6543
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6223: real time    0.4056
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  127.8653: real time   32.3066

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1969280E-01  (-0.2028212E-01)
 number of electron    3072.0000044 magnetization 
 augmentation part      927.9308186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4781
  2.1733  1.6562  1.3445  1.2839  1.2839  1.0132  0.7254  0.7254  0.6493  0.6493
  0.5285  0.5285  0.4335  0.3411  0.3411  0.0769  0.0920  0.1110  0.1219  0.2705
  0.2705  0.1948  0.1948  0.1541  0.1589  0.2632  0.2496  0.2496  0.2471  0.2230
  0.2230  0.1864  0.1864  0.1877  0.2158  0.2066  0.2066  0.1987

  free energy =  -0.197150430854E+04  energy without entropy=  -0.197173725708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4183: real time    0.1101
    SETDIJ:  cpu time    0.3318: real time    0.0836
     EDDAV:  cpu time  120.3406: real time   30.4165
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6298: real time    0.4075
    MIXING:  cpu time    0.1362: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  122.8733: real time   31.0560

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2254876E-03  (-0.8531221E-03)
 number of electron    3072.0000044 magnetization 
 augmentation part      927.9357670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4820
  2.1977  1.6539  1.3549  1.3549  1.3052  1.0215  0.7187  0.7187  0.6790  0.6790
  0.6163  0.6163  0.3852  0.3852  0.3243  0.3243  0.0774  0.0915  0.2851  0.2851
  0.1103  0.1207  0.1960  0.1960  0.1573  0.1573  0.2512  0.2512  0.2495  0.1731
  0.2261  0.2261  0.1857  0.2153  0.2128  0.2067  0.1978  0.1978  0.1918

  free energy =  -0.197150408305E+04  energy without entropy=  -0.197173654807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4077: real time    0.1106
    SETDIJ:  cpu time    0.3289: real time    0.0814
     EDDAV:  cpu time  123.1250: real time   31.1157
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6180: real time    0.4046
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  125.6478: real time   31.7544

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3257516E-04  (-0.1426691E-03)
 number of electron    3072.0000044 magnetization 
 augmentation part      927.9385271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4518
  2.2035  1.2164  1.2164  1.0045  0.9384  0.9384  0.6859  0.6859  0.6278  0.6278
  0.3919  0.3919  0.3561  0.0851  0.3122  0.3122  0.1188  0.1188  0.3019  0.1356
  0.1579  0.1941  0.1941  0.1756  0.2522  0.2522  0.1893  0.2322  0.2322  0.2263
  0.2017  0.2017  0.2154  0.2086  0.2086

  free energy =  -0.197150411563E+04  energy without entropy=  -0.197173710217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4207: real time    0.1098
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time   90.4840: real time   22.9498
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   91.2464: real time   23.1451

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.5276164E-04  (-0.4206313E-04)
 number of electron    3072.0000044 magnetization 
 augmentation part      927.9385271 magnetization 

  free energy =  -0.197150406287E+04  energy without entropy=  -0.197173643885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6172: real time    0.4043
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6459: real time    2.1625
    FORCOR:  cpu time    1.0805: real time    0.2705
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1204: real time    0.0301
    OFIELD:  cpu time    0.0033: real time    0.0010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.50406287 eV

  energy  without entropy=    -1971.73643885  energy(sigma->0) =    -1971.58152153
 
 d Force = 0.1539677E-01[-0.100E+00, 0.131E+00]  d Energy = 0.1552760E-01-0.131E-03
 d Force =-0.1470252E+02[-0.246E+02,-0.476E+01]  d Ewald  =-0.1470515E+02 0.263E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1065: real time    0.2889


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.1144: real time    0.0383

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.504063  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.134863 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.0831: real time   10.9067
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   13.9959: real time    3.5005
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  662.9275: real time  168.8966


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7111: real time    0.1797
    SETDIJ:  cpu time    0.9436: real time    0.2365
     EDDAV:  cpu time  129.3261: real time   32.6748
       DOS:  cpu time    0.7976: real time    0.2537
    CHARGE:  cpu time    1.5554: real time    0.3913
    MIXING:  cpu time    0.0466: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  133.3839: real time   33.7485

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1018326E-01  (-0.2034832E-01)
 number of electron    3072.0000026 magnetization 
 augmentation part      927.9259963 magnetization 

  free energy =  -0.197149393237E+04  energy without entropy=  -0.197172294452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4126: real time    0.1108
    SETDIJ:  cpu time    0.3264: real time    0.0818
     EDDAV:  cpu time  127.1494: real time   32.1263
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6228: real time    0.4077
    MIXING:  cpu time    0.1270: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  129.6525: real time   32.7622

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2194751E-01  (-0.2115584E-01)
 number of electron    3072.0000025 magnetization 
 augmentation part      927.9248813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4530
  2.2059  1.2185  1.2185  1.0211  1.0211  0.9730  0.7546  0.7546  0.5993  0.5993
  0.4717  0.4717  0.4703  0.0859  0.3142  0.3142  0.3270  0.1186  0.1186  0.1294
  0.1411  0.2045  0.2045  0.1625  0.2607  0.1834  0.2466  0.2466  0.2331  0.2331
  0.2275  0.1943  0.2012  0.2012  0.2070  0.2133  0.2133

  free energy =  -0.197151587987E+04  energy without entropy=  -0.197174403697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4386: real time    0.1132
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  129.6191: real time   32.7386
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6039: real time    0.4040
    MIXING:  cpu time    0.1404: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  132.1450: real time   33.3740

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.2412163E-02  (-0.2065726E-02)
 number of electron    3072.0000026 magnetization 
 augmentation part      927.9268762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4536
  2.2073  1.2278  1.2278  1.0218  1.0218  0.9742  0.7575  0.7575  0.6173  0.6173
  0.5735  0.4706  0.4706  0.3885  0.3142  0.3142  0.0840  0.2895  0.1111  0.1176
  0.1217  0.1331  0.2581  0.2581  0.2050  0.2050  0.1626  0.1701  0.2440  0.2317
  0.2317  0.2274  0.1939  0.1976  0.1976  0.2067  0.2170  0.2123

  free energy =  -0.197151346771E+04  energy without entropy=  -0.197174237092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4889: real time    0.1382
    SETDIJ:  cpu time    0.3624: real time    0.0938
     EDDAV:  cpu time  132.7827: real time   33.5369
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6329: real time    0.4083
    MIXING:  cpu time    0.1369: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  135.4233: real time   34.2160

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.4290335E-04  (-0.2564404E-03)
 number of electron    3072.0000026 magnetization 
 augmentation part      927.9244041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4559
  2.2071  1.2830  1.2075  1.0232  1.0232  0.9845  0.8224  0.8224  0.6694  0.6320
  0.6320  0.4586  0.4586  0.4193  0.0839  0.3147  0.3147  0.1085  0.1173  0.1232
  0.2980  0.1320  0.2005  0.2005  0.2606  0.2606  0.1621  0.1700  0.2435  0.2435
  0.2305  0.2305  0.2273  0.1918  0.1918  0.2171  0.2122  0.2017  0.2017

  free energy =  -0.197151351061E+04  energy without entropy=  -0.197174229952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4579: real time    0.1222
    SETDIJ:  cpu time    0.3281: real time    0.0822
     EDDAV:  cpu time  101.2520: real time   25.6412
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  102.0540: real time   25.8496

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.9022682E-04  (-0.6248172E-04)
 number of electron    3072.0000026 magnetization 
 augmentation part      927.9244041 magnetization 

  free energy =  -0.197151342039E+04  energy without entropy=  -0.197174207974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5985: real time    0.3997
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6251: real time    2.1589
    FORCOR:  cpu time    1.0636: real time    0.2646
    FORHAR:  cpu time    0.6077: real time    0.1521
    MIXING:  cpu time    0.1467: real time    0.0367
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.51342039 eV

  energy  without entropy=    -1971.74207974  energy(sigma->0) =    -1971.58964017
 
 d Force = 0.8158038E-02[-0.107E+00, 0.123E+00]  d Energy = 0.9357520E-02-0.120E-02
 d Force =-0.1491335E+02[-0.248E+02,-0.505E+01]  d Ewald  =-0.1491553E+02 0.218E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0541: real time    0.2708


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0232: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.513420  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.144220 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3126: real time   10.9295
    FEWALD:  cpu time    0.1490: real time    0.0378
    ORTHCH:  cpu time   13.6823: real time    3.4208
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  699.3836: real time  178.0068


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1665: real time    0.2936
    SETDIJ:  cpu time    1.1687: real time    0.2929
     EDDAV:  cpu time  126.2750: real time   31.9631
       DOS:  cpu time    0.0464: real time    0.0116
    CHARGE:  cpu time    1.5811: real time    0.3953
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  130.2848: real time   32.9684

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1799778E-01  (-0.2116017E-01)
 number of electron    3071.9999597 magnetization 
 augmentation part      927.9147098 magnetization 

  free energy =  -0.197149551283E+04  energy without entropy=  -0.197171840252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4114: real time    0.1079
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  125.4323: real time   31.6916
       DOS:  cpu time    0.0191: real time    0.0049
    CHARGE:  cpu time    1.6115: real time    0.4030
    MIXING:  cpu time    0.1225: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  127.9223: real time   32.3210

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2207636E-01  (-0.2180856E-01)
 number of electron    3071.9999597 magnetization 
 augmentation part      927.9074236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4421
  2.0759  1.2387  1.2387  0.9470  0.9470  0.8331  0.8331  0.6319  0.6319  0.4645
  0.4645  0.4604  0.4604  0.0965  0.1015  0.3098  0.3098  0.1204  0.1301  0.1379
  0.1707  0.1769  0.2384  0.2384  0.2557  0.2489  0.2465  0.2356  0.2356  0.1876
  0.1927  0.1985  0.2188  0.2188  0.2078  0.2113

  free energy =  -0.197151758919E+04  energy without entropy=  -0.197174111155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1058
    SETDIJ:  cpu time    0.3263: real time    0.0816
     EDDAV:  cpu time  125.4665: real time   31.6996
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6387: real time    0.4097
    MIXING:  cpu time    0.1284: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  127.9884: real time   32.3339

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.9274293E-03  (-0.1255875E-02)
 number of electron    3071.9999597 magnetization 
 augmentation part      927.9091435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4427
  2.0928  1.2657  1.1960  0.9536  0.9536  0.8211  0.8211  0.6973  0.6415  0.6415
  0.4835  0.4835  0.4267  0.3083  0.3083  0.0963  0.1015  0.1143  0.1219  0.1328
  0.2589  0.2589  0.2373  0.2373  0.2562  0.2481  0.1677  0.2366  0.1706  0.1811
  0.2264  0.2183  0.2183  0.2144  0.2055  0.1901  0.1932

  free energy =  -0.197151666176E+04  energy without entropy=  -0.197173969664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4187: real time    0.1105
    SETDIJ:  cpu time    0.3273: real time    0.0820
     EDDAV:  cpu time  131.6765: real time   33.2594
       DOS:  cpu time    0.0185: real time    0.0047
    CHARGE:  cpu time    1.6300: real time    0.4076
    MIXING:  cpu time    0.1320: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  134.2009: real time   33.8966

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.2700009E-04  (-0.2123160E-03)
 number of electron    3071.9999597 magnetization 
 augmentation part      927.9078409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4462
  2.0919  1.3804  1.0893  0.9587  0.9587  0.9130  0.8033  0.8033  0.7282  0.7282
  0.4845  0.4845  0.4280  0.3098  0.3098  0.0879  0.0964  0.1019  0.1218  0.1328
  0.2714  0.2714  0.1624  0.1691  0.2597  0.2338  0.2338  0.2471  0.2357  0.2357
  0.1794  0.2198  0.2198  0.2137  0.2054  0.1925  0.1965  0.1965

  free energy =  -0.197151663476E+04  energy without entropy=  -0.197174013607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4194: real time    0.1098
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time   89.3219: real time   22.6560
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   90.0846: real time   22.8518

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5592813E-04  (-0.4703132E-04)
 number of electron    3071.9999597 magnetization 
 augmentation part      927.9078409 magnetization 

  free energy =  -0.197151657884E+04  energy without entropy=  -0.197173969364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6122: real time    0.4032
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6228: real time    2.1567
    FORCOR:  cpu time    1.0485: real time    0.2617
    FORHAR:  cpu time    0.6103: real time    0.1528
    MIXING:  cpu time    0.1346: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.51657884 eV

  energy  without entropy=    -1971.73969364  energy(sigma->0) =    -1971.59095044
 
 d Force = 0.2743505E-02[-0.112E+00, 0.117E+00]  d Energy = 0.3158449E-02-0.415E-03
 d Force =-0.1483391E+02[-0.246E+02,-0.505E+01]  d Ewald  =-0.1483577E+02 0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0506: real time    0.2714


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0219: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.516579  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.147379 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5209: real time   10.9611
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   13.6697: real time    3.4187
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  677.4451: real time  172.4644


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1075: real time    0.2787
    SETDIJ:  cpu time    1.1900: real time    0.2985
     EDDAV:  cpu time  124.1159: real time   31.3612
       DOS:  cpu time    0.3895: real time    0.0975
    CHARGE:  cpu time    1.8369: real time    0.4593
    MIXING:  cpu time    0.0477: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  128.6899: real time   32.5078

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1960839E-01  (-0.1871457E-01)
 number of electron    3071.9998960 magnetization 
 augmentation part      927.8908194 magnetization 

  free energy =  -0.197149702638E+04  energy without entropy=  -0.197171313236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4057: real time    0.1083
    SETDIJ:  cpu time    0.3274: real time    0.0819
     EDDAV:  cpu time  122.2083: real time   30.8862
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6326: real time    0.4083
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  124.7414: real time   31.5266

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1904780E-01  (-0.1938975E-01)
 number of electron    3071.9998961 magnetization 
 augmentation part      927.8824984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4382
  2.1150  1.1090  1.0622  1.0622  0.8489  0.8489  0.8426  0.6059  0.6059  0.5206
  0.4308  0.4308  0.0924  0.1019  0.1227  0.1227  0.3093  0.3093  0.3104  0.1564
  0.2689  0.2689  0.1699  0.1769  0.2656  0.1944  0.1944  0.2079  0.2079  0.2408
  0.2408  0.2409  0.2292  0.2060  0.2181

  free energy =  -0.197151607418E+04  energy without entropy=  -0.197173158887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4036: real time    0.1080
    SETDIJ:  cpu time    0.3314: real time    0.0835
     EDDAV:  cpu time  123.2649: real time   31.1485
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6167: real time    0.4043
    MIXING:  cpu time    0.1234: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.7575: real time   31.7796

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1448487E-03  (-0.7154110E-03)
 number of electron    3071.9998960 magnetization 
 augmentation part      927.8860480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4400
  2.1240  1.1336  1.0652  1.0652  0.8310  0.8310  0.8062  0.6474  0.6474  0.5273
  0.5273  0.4377  0.4377  0.0927  0.1020  0.1227  0.1227  0.3121  0.2893  0.2893
  0.2881  0.1565  0.1662  0.1738  0.2570  0.2380  0.2380  0.2393  0.2393  0.1926
  0.1926  0.2018  0.2018  0.2176  0.2176  0.2088

  free energy =  -0.197151592933E+04  energy without entropy=  -0.197173170236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4150: real time    0.1083
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  118.8120: real time   30.0377
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6342: real time    0.4086
    MIXING:  cpu time    0.1271: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  121.3315: real time   30.6723

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.6870733E-04  (-0.1367174E-03)
 number of electron    3071.9998960 magnetization 
 augmentation part      927.8845823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4367
  2.1275  1.1654  1.0589  1.0589  0.8772  0.8772  0.7249  0.7249  0.6624  0.5557
  0.5557  0.4273  0.4273  0.0910  0.1043  0.1043  0.1249  0.3145  0.1387  0.2897
  0.2897  0.2904  0.1636  0.1715  0.1772  0.2538  0.2370  0.2370  0.2421  0.2327
  0.2327  0.1912  0.1948  0.2053  0.2053  0.2176  0.2060

  free energy =  -0.197151599804E+04  energy without entropy=  -0.197173163055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3970: real time    0.1050
    SETDIJ:  cpu time    0.3330: real time    0.0824
     EDDAV:  cpu time   81.5848: real time   20.7134
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.3326: real time   20.9053

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.8417864E-04  (-0.4710489E-04)
 number of electron    3071.9998960 magnetization 
 augmentation part      927.8845823 magnetization 

  free energy =  -0.197151591386E+04  energy without entropy=  -0.197173180443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6034: real time    0.4009
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6519: real time    2.1638
    FORCOR:  cpu time    1.0503: real time    0.2627
    FORHAR:  cpu time    0.6074: real time    0.1519
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.51591386 eV

  energy  without entropy=    -1971.73180443  energy(sigma->0) =    -1971.58787738
 
 d Force =-0.1367874E-02[-0.116E+00, 0.113E+00]  d Energy =-0.6649756E-03-0.703E-03
 d Force =-0.1445647E+02[-0.242E+02,-0.474E+01]  d Ewald  =-0.1445795E+02 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0915: real time    0.2835


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0289: real time    0.0098

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.515914  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.146714 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2275: real time   10.9341
    FEWALD:  cpu time    0.1501: real time    0.0380
    ORTHCH:  cpu time   13.8686: real time    3.4687
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  649.3322: real time  165.4147


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1077: real time    0.2787
    SETDIJ:  cpu time    1.3674: real time    0.3420
     EDDAV:  cpu time  126.1869: real time   31.8967
       DOS:  cpu time    0.4765: real time    0.1193
    CHARGE:  cpu time    1.5919: real time    0.3980
    MIXING:  cpu time    0.0476: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  130.7805: real time   33.0474

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2430729E-01  (-0.1989970E-01)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.8596323 magnetization 

  free energy =  -0.197149169075E+04  energy without entropy=  -0.197169911140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4051: real time    0.1068
    SETDIJ:  cpu time    0.3312: real time    0.0833
     EDDAV:  cpu time  127.0822: real time   32.1056
       DOS:  cpu time    0.0161: real time    0.0044
    CHARGE:  cpu time    1.6259: real time    0.4048
    MIXING:  cpu time    0.1380: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  129.5988: real time   32.7396

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2123385E-01  (-0.2156469E-01)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.8599130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4376
  2.1252  1.1750  1.0394  1.0394  0.9542  0.9542  0.7734  0.7734  0.6921  0.5578
  0.5389  0.5389  0.3963  0.3963  0.0911  0.0911  0.1016  0.2958  0.2958  0.3041
  0.1255  0.1358  0.2578  0.2578  0.1637  0.1637  0.2622  0.1780  0.2392  0.2392
  0.2371  0.2371  0.1941  0.1941  0.2065  0.2065  0.2168  0.2085  0.2085

  free energy =  -0.197151292460E+04  energy without entropy=  -0.197172032818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4920: real time    0.1390
    SETDIJ:  cpu time    0.3316: real time    0.0835
     EDDAV:  cpu time  124.4213: real time   31.4446
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6306: real time    0.4077
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  127.0415: real time   32.1164

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1423608E-04  (-0.6030682E-03)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.8608833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4378
  2.0779  0.9985  0.9985  0.9409  0.9409  0.9610  0.9610  0.6127  0.6127  0.6199
  0.4080  0.4080  0.3335  0.0953  0.0990  0.0990  0.1221  0.1442  0.2781  0.2781
  0.2709  0.2709  0.1629  0.1721  0.2505  0.2505  0.2404  0.2404  0.2282  0.1966
  0.2012  0.2075  0.2075  0.2167  0.2167

  free energy =  -0.197151293883E+04  energy without entropy=  -0.197172080576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4213: real time    0.1105
    SETDIJ:  cpu time    0.3313: real time    0.0834
     EDDAV:  cpu time  117.5269: real time   29.7170
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  118.2960: real time   29.9151

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.9481737E-05  (-0.9215013E-04)
 number of electron    3071.9998584 magnetization 
 augmentation part      927.8608833 magnetization 

  free energy =  -0.197151294831E+04  energy without entropy=  -0.197172042762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6012: real time    0.4005
    FORLOC:  cpu time    0.5512: real time    0.1378
    FORNL :  cpu time    8.6759: real time    2.1692
    FORCOR:  cpu time    1.0730: real time    0.2710
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1212: real time    0.0303
    OFIELD:  cpu time    0.0019: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.51294831 eV

  energy  without entropy=    -1971.72042762  energy(sigma->0) =    -1971.58210808
 
 d Force =-0.3892064E-02[-0.117E+00, 0.110E+00]  d Energy =-0.2965546E-02-0.927E-03
 d Force =-0.1377299E+02[-0.234E+02,-0.414E+01]  d Ewald  =-0.1377424E+02 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0971: real time    0.2857


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0481: real time    0.0180

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.512948  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.143748 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.7119: real time   10.9375
    FEWALD:  cpu time    0.1509: real time    0.0384
    ORTHCH:  cpu time   13.8798: real time    3.4706
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  573.0388: real time  145.9396


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3813: real time    0.0971
    SETDIJ:  cpu time    1.2921: real time    0.3232
     EDDAV:  cpu time  116.5738: real time   29.4777
       DOS:  cpu time    0.4698: real time    0.1880
    CHARGE:  cpu time    1.5672: real time    0.3944
    MIXING:  cpu time    0.0457: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  120.3442: real time   30.4964

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.2096418E-01  (-0.1706377E-01)
 number of electron    3071.9998444 magnetization 
 augmentation part      927.8392381 magnetization 

  free energy =  -0.197149197465E+04  energy without entropy=  -0.197169085320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4203: real time    0.1139
    SETDIJ:  cpu time    0.3273: real time    0.0820
     EDDAV:  cpu time  125.3807: real time   31.6815
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6096: real time    0.4044
    MIXING:  cpu time    0.1271: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  127.8682: real time   32.3133

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1717232E-01  (-0.1741354E-01)
 number of electron    3071.9998445 magnetization 
 augmentation part      927.8430396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4329
  2.0935  0.9603  0.9603  1.0088  1.0088  0.9636  0.9636  0.6175  0.6175  0.6233
  0.4159  0.4159  0.3451  0.3315  0.0951  0.0951  0.1030  0.1215  0.2778  0.2778
  0.2977  0.1434  0.2688  0.1631  0.1710  0.2531  0.2531  0.2411  0.2411  0.1952
  0.2000  0.2030  0.2030  0.2302  0.2188  0.2188  0.2208

  free energy =  -0.197150914697E+04  energy without entropy=  -0.197170803554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4192: real time    0.1084
    SETDIJ:  cpu time    0.3252: real time    0.0814
     EDDAV:  cpu time  121.6728: real time   30.7513
       DOS:  cpu time    0.0192: real time    0.0050
    CHARGE:  cpu time    1.6187: real time    0.4066
    MIXING:  cpu time    0.1282: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  124.1833: real time   31.3852

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3841222E-03  (-0.7590788E-03)
 number of electron    3071.9998444 magnetization 
 augmentation part      927.8416371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  2.0934  1.0350  1.0350  1.0248  1.0248  0.9740  0.9740  0.6423  0.6423  0.7091
  0.5803  0.4131  0.4131  0.0905  0.0946  0.1030  0.3241  0.1219  0.2871  0.2871
  0.2948  0.1438  0.2709  0.1595  0.1696  0.2508  0.2508  0.2420  0.2420  0.1837
  0.1951  0.2026  0.2026  0.2012  0.2281  0.2188  0.2188  0.2199

  free energy =  -0.197150876284E+04  energy without entropy=  -0.197170763926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4365: real time    0.1141
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  121.6680: real time   30.7498
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6129: real time    0.4040
    MIXING:  cpu time    0.1292: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  124.1899: real time   31.3873

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3566965E-05  (-0.1216072E-03)
 number of electron    3071.9998444 magnetization 
 augmentation part      927.8417265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4418
  2.0972  1.0652  1.0652  1.0518  1.0518  0.9567  0.9567  0.7784  0.6787  0.6787
  0.5793  0.4062  0.4062  0.0909  0.0909  0.1020  0.3370  0.1220  0.1439  0.2926
  0.2926  0.2944  0.1590  0.1658  0.1810  0.2595  0.2595  0.2458  0.2458  0.2418
  0.2418  0.1949  0.2013  0.2013  0.2167  0.2167  0.2121  0.2262  0.2215

  free energy =  -0.197150876641E+04  energy without entropy=  -0.197170774738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4283: real time    0.1126
    SETDIJ:  cpu time    0.3349: real time    0.0817
     EDDAV:  cpu time   84.1260: real time   21.3507
       DOS:  cpu time    0.0084: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   84.9095: real time   21.5495

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5792099E-04  (-0.3408626E-04)
 number of electron    3071.9998444 magnetization 
 augmentation part      927.8417265 magnetization 

  free energy =  -0.197150870849E+04  energy without entropy=  -0.197170741472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6198: real time    0.4039
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6610: real time    2.1667
    FORCOR:  cpu time    1.0456: real time    0.2610
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1465: real time    0.0366
    OFIELD:  cpu time    0.0022: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.50870849 eV

  energy  without entropy=    -1971.70741472  energy(sigma->0) =    -1971.57494390
 
 d Force =-0.4374985E-02[-0.118E+00, 0.109E+00]  d Energy =-0.4239824E-02-0.135E-03
 d Force =-0.1278302E+02[-0.224E+02,-0.322E+01]  d Ewald  =-0.1278405E+02 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0796: real time    0.2799


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0214: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.508708  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.139508 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.1766: real time   10.8866
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.0490: real time    3.5133
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  648.4026: real time  165.2225


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2362: real time    0.3108
    SETDIJ:  cpu time    1.5459: real time    0.3867
     EDDAV:  cpu time  116.1221: real time   29.4217
       DOS:  cpu time    0.3577: real time    0.1001
    CHARGE:  cpu time    1.5543: real time    0.3908
    MIXING:  cpu time    0.0450: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  120.8639: real time   30.6220

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.2167990E-01  (-0.1707367E-01)
 number of electron    3071.9998402 magnetization 
 augmentation part      927.8320266 magnetization 

  free energy =  -0.197148708651E+04  energy without entropy=  -0.197167700977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4154: real time    0.1088
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  125.2204: real time   31.6424
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6321: real time    0.4070
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  127.7344: real time   32.2755

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1930539E-01  (-0.1877002E-01)
 number of electron    3071.9998401 magnetization 
 augmentation part      927.8236136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4496
  2.0059  1.1092  1.1092  1.1239  1.1239  0.8688  0.8688  0.6926  0.6926  0.5509
  0.5509  0.3670  0.3670  0.0919  0.1002  0.1035  0.2982  0.2982  0.2736  0.2736
  0.1493  0.1493  0.1547  0.2504  0.2504  0.2596  0.2387  0.2284  0.2284  0.2145
  0.1990  0.1990  0.2073  0.1936  0.1977  0.1959

  free energy =  -0.197150639189E+04  energy without entropy=  -0.197169481253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4450: real time    0.1179
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  125.0478: real time   31.5974
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6190: real time    0.4048
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  127.5837: real time   32.2383

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1508670E-02  (-0.1504784E-02)
 number of electron    3071.9998402 magnetization 
 augmentation part      927.8220599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4499
  2.0030  1.1373  1.1373  1.1351  1.1351  0.8808  0.8808  0.6909  0.6909  0.5594
  0.5163  0.5163  0.3565  0.3565  0.0862  0.0979  0.1029  0.2950  0.2950  0.1461
  0.1461  0.1540  0.2617  0.2617  0.2471  0.2471  0.1768  0.2385  0.2385  0.1908
  0.2009  0.2009  0.2236  0.1998  0.2163  0.2163  0.2078

  free energy =  -0.197150488322E+04  energy without entropy=  -0.197169490014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4233: real time    0.1108
    SETDIJ:  cpu time    0.3325: real time    0.0838
     EDDAV:  cpu time  127.1937: real time   32.1340
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6270: real time    0.4068
    MIXING:  cpu time    0.1317: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  129.7258: real time   32.7729

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.1242867E-04  (-0.2270048E-03)
 number of electron    3071.9998402 magnetization 
 augmentation part      927.8223749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4482
  2.0025  1.1452  1.1452  1.1334  1.1334  0.8937  0.8937  0.6908  0.6908  0.6382
  0.5633  0.5633  0.3546  0.3546  0.0843  0.0988  0.0988  0.2971  0.2971  0.1285
  0.1447  0.1577  0.2618  0.2618  0.2493  0.2493  0.1781  0.1781  0.2364  0.2364
  0.2205  0.2205  0.1887  0.2005  0.2005  0.2225  0.2164  0.1999

  free energy =  -0.197150487079E+04  energy without entropy=  -0.197169420538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4081: real time    0.1068
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time   86.3188: real time   21.8992
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   87.0692: real time   22.0918

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.5949166E-04  (-0.4238124E-04)
 number of electron    3071.9998402 magnetization 
 augmentation part      927.8223749 magnetization 

  free energy =  -0.197150481130E+04  energy without entropy=  -0.197169459243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6023: real time    0.4006
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6239: real time    2.1569
    FORCOR:  cpu time    1.0518: real time    0.2631
    FORHAR:  cpu time    0.6088: real time    0.1524
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.50481130 eV

  energy  without entropy=    -1971.69459243  energy(sigma->0) =    -1971.56807168
 
 d Force =-0.4219983E-02[-0.118E+00, 0.109E+00]  d Energy =-0.3897187E-02-0.323E-03
 d Force =-0.1150625E+02[-0.210E+02,-0.200E+01]  d Ewald  =-0.1150715E+02 0.897E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1330: real time    0.2970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.504811  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.135611 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2037: real time   10.9024
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.6691: real time    3.4170
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  659.8664: real time  168.1051


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7152: real time    0.1807
    SETDIJ:  cpu time    1.3860: real time    0.3474
     EDDAV:  cpu time  120.1772: real time   30.4192
       DOS:  cpu time    0.4153: real time    0.1550
    CHARGE:  cpu time    1.6123: real time    0.4054
    MIXING:  cpu time    0.0483: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  124.3568: real time   31.5206

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.2288668E-01  (-0.1930413E-01)
 number of electron    3071.9998447 magnetization 
 augmentation part      927.7993390 magnetization 

  free energy =  -0.197148198411E+04  energy without entropy=  -0.197166281272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4135: real time    0.1089
    SETDIJ:  cpu time    0.3308: real time    0.0833
     EDDAV:  cpu time  127.0062: real time   32.0880
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6232: real time    0.4059
    MIXING:  cpu time    0.1493: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  129.5406: real time   32.7279

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2011336E-01  (-0.2076040E-01)
 number of electron    3071.9998447 magnetization 
 augmentation part      927.7973004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4362
  1.8291  1.1912  1.1912  0.9366  0.9366  0.7877  0.7877  0.6110  0.6110  0.6548
  0.4053  0.4053  0.3913  0.0867  0.0966  0.1063  0.2835  0.2835  0.2953  0.1427
  0.2553  0.2553  0.2474  0.2474  0.1634  0.1668  0.2439  0.2298  0.2298  0.2104
  0.2068  0.1927  0.1927  0.1916  0.2000

  free energy =  -0.197150209746E+04  energy without entropy=  -0.197168337424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4601: real time    0.1220
    SETDIJ:  cpu time    0.3281: real time    0.0823
     EDDAV:  cpu time  123.0250: real time   31.0946
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6352: real time    0.4089
    MIXING:  cpu time    0.1225: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  125.5873: real time   31.7427

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1429656E-03  (-0.6802738E-03)
 number of electron    3071.9998447 magnetization 
 augmentation part      927.8013964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  1.8447  1.1972  1.1972  0.9595  0.9595  0.8115  0.8115  0.6603  0.6603  0.6556
  0.4082  0.4082  0.4052  0.0862  0.0965  0.1060  0.3106  0.2769  0.2769  0.1428
  0.2501  0.2501  0.2659  0.2659  0.1645  0.1645  0.2435  0.2288  0.2288  0.2098
  0.2098  0.1929  0.1929  0.1947  0.2043  0.1994

  free energy =  -0.197150224043E+04  energy without entropy=  -0.197168388017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4163: real time    0.1106
    SETDIJ:  cpu time    0.3299: real time    0.0829
     EDDAV:  cpu time  121.5263: real time   30.7260
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6220: real time    0.4057
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  124.0403: real time   31.3617

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.7933687E-04  (-0.1442788E-03)
 number of electron    3071.9998447 magnetization 
 augmentation part      927.8018458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4386
  1.8501  1.1976  1.1976  0.9707  0.9707  0.9223  0.7439  0.7439  0.7808  0.6350
  0.4040  0.4040  0.3982  0.0864  0.0950  0.1057  0.3371  0.1303  0.2603  0.2603
  0.2869  0.2727  0.2727  0.1641  0.1641  0.2515  0.2424  0.2312  0.2261  0.2261
  0.2133  0.1918  0.1918  0.1914  0.2049  0.2049  0.1999

  free energy =  -0.197150216109E+04  energy without entropy=  -0.197168357264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1078
    SETDIJ:  cpu time    0.3334: real time    0.0840
     EDDAV:  cpu time   80.2781: real time   20.3931
       DOS:  cpu time    0.0167: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.0327: real time   20.5891

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3905810E-04  (-0.2497088E-04)
 number of electron    3071.9998447 magnetization 
 augmentation part      927.8018458 magnetization 

  free energy =  -0.197150212204E+04  energy without entropy=  -0.197168358302E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6142: real time    0.4036
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6232: real time    2.1568
    FORCOR:  cpu time    1.0568: real time    0.2646
    FORHAR:  cpu time    0.6071: real time    0.1519
    MIXING:  cpu time    0.1290: real time    0.0322
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.50212204 eV

  energy  without entropy=    -1971.68358302  energy(sigma->0) =    -1971.56260903
 
 d Force =-0.3277284E-02[-0.117E+00, 0.110E+00]  d Energy =-0.2689267E-02-0.588E-03
 d Force =-0.9951443E+01[-0.194E+02,-0.506E+00]  d Ewald  =-0.9952226E+01 0.783E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1971: real time    0.3237


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0102: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.502122  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.132922 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5606: real time   11.0203
    FEWALD:  cpu time    0.1527: real time    0.0389
    ORTHCH:  cpu time   14.0566: real time    3.5149
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  651.9162: real time  166.1974


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time    1.4939: real time    0.3755
    SETDIJ:  cpu time    0.9393: real time    0.2349
     EDDAV:  cpu time  124.9548: real time   31.6127
       DOS:  cpu time    0.6358: real time    0.1591
    CHARGE:  cpu time    1.5570: real time    0.3898
    MIXING:  cpu time    0.0475: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  129.6288: real time   32.7840

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1903412E-01  (-0.2000426E-01)
 number of electron    3071.9998642 magnetization 
 augmentation part      927.7881210 magnetization 

  free energy =  -0.197148312697E+04  energy without entropy=  -0.197165772085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4128: real time    0.1102
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time  127.0187: real time   32.0932
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6300: real time    0.4075
    MIXING:  cpu time    0.1371: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  129.5462: real time   32.7320

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1998362E-01  (-0.2010360E-01)
 number of electron    3071.9998643 magnetization 
 augmentation part      927.7854717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4455
  1.8723  1.2031  1.2031  1.0064  1.0064  0.9297  0.9297  0.8740  0.7345  0.7345
  0.4545  0.4545  0.3694  0.3694  0.3383  0.2957  0.2957  0.0839  0.0932  0.1016
  0.2914  0.1342  0.2742  0.1578  0.2506  0.1738  0.1738  0.2195  0.2195  0.2330
  0.2330  0.2270  0.1913  0.2166  0.2155  0.1982  0.2068  0.2068  0.2022

  free energy =  -0.197150311059E+04  energy without entropy=  -0.197167724465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4254: real time    0.1114
    SETDIJ:  cpu time    0.3364: real time    0.0852
     EDDAV:  cpu time  119.9222: real time   30.3096
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6100: real time    0.4027
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  122.4590: real time   30.9502

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3908468E-03  (-0.8083908E-03)
 number of electron    3071.9998642 magnetization 
 augmentation part      927.7858601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4238
  1.2232  1.2232  1.0162  1.0162  0.8237  0.8237  0.8289  0.8289  0.5901  0.5226
  0.5226  0.4070  0.4070  0.4135  0.0848  0.0931  0.1209  0.2919  0.2756  0.2756
  0.1420  0.1558  0.2563  0.2203  0.2203  0.1718  0.2363  0.1796  0.2267  0.1910
  0.2189  0.1998  0.2093  0.2093  0.2050

  free energy =  -0.197150271975E+04  energy without entropy=  -0.197167691963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4041: real time    0.1069
    SETDIJ:  cpu time    0.3306: real time    0.0832
     EDDAV:  cpu time  120.3334: real time   30.4147
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6427: real time    0.4082
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  122.8505: real time   31.0484

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.5865272E-04  (-0.1385715E-03)
 number of electron    3071.9998642 magnetization 
 augmentation part      927.7872896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4226
  1.2183  1.2183  1.0402  1.0402  0.8428  0.8428  0.8356  0.8356  0.5899  0.5899
  0.4760  0.4760  0.4106  0.4106  0.0848  0.0931  0.1168  0.1339  0.2934  0.2743
  0.2743  0.1488  0.2512  0.2512  0.1648  0.2201  0.2201  0.1852  0.1852  0.2276
  0.2231  0.2165  0.2008  0.2075  0.2075  0.2060

  free energy =  -0.197150277840E+04  energy without entropy=  -0.197167725043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4269: real time    0.1115
    SETDIJ:  cpu time    0.3277: real time    0.0822
     EDDAV:  cpu time   83.0380: real time   21.0830
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.8112: real time   21.2816

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.5769724E-04  (-0.3606644E-04)
 number of electron    3071.9998642 magnetization 
 augmentation part      927.7872896 magnetization 

  free energy =  -0.197150272070E+04  energy without entropy=  -0.197167686885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6017: real time    0.4005
    FORLOC:  cpu time    0.5498: real time    0.1374
    FORNL :  cpu time    8.6409: real time    2.1605
    FORCOR:  cpu time    1.0468: real time    0.2624
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1261: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.50272070 eV

  energy  without entropy=    -1971.67686885  energy(sigma->0) =    -1971.56077008
 
 d Force = 0.2267105E-03[-0.112E+00, 0.112E+00]  d Energy = 0.5986678E-03-0.372E-03
 d Force =-0.8145737E+01[-0.175E+02, 0.125E+01]  d Ewald  =-0.8146399E+01 0.661E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0824: real time    0.2803


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.502721  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.133520 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2891: real time   10.9189
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   14.1226: real time    3.5314
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  655.3564: real time  166.9324


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8331: real time    0.2099
    SETDIJ:  cpu time    1.0689: real time    0.2674
     EDDAV:  cpu time  130.1335: real time   32.9065
       DOS:  cpu time    0.0026: real time    0.0030
    CHARGE:  cpu time    1.5698: real time    0.3951
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  133.6573: real time   33.7943

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1476714E-01  (-0.2094352E-01)
 number of electron    3071.9998935 magnetization 
 augmentation part      927.7760603 magnetization 

  free energy =  -0.197148801126E+04  energy without entropy=  -0.197165626008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4160: real time    0.1105
    SETDIJ:  cpu time    0.3270: real time    0.0818
     EDDAV:  cpu time  127.1031: real time   32.1060
       DOS:  cpu time    0.0183: real time    0.0047
    CHARGE:  cpu time    1.6253: real time    0.4065
    MIXING:  cpu time    0.1337: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.6236: real time   32.7430

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2087629E-01  (-0.2111740E-01)
 number of electron    3071.9998934 magnetization 
 augmentation part      927.7742426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4219
  1.1994  1.1994  1.0552  1.0552  0.8937  0.8937  0.8312  0.8312  0.6654  0.6654
  0.5453  0.4162  0.4162  0.4520  0.3290  0.0846  0.0941  0.1157  0.1157  0.2803
  0.2803  0.2463  0.2463  0.1496  0.1640  0.2428  0.2428  0.2433  0.2229  0.2229
  0.1752  0.1853  0.2287  0.1995  0.2061  0.2061  0.2182  0.2131

  free energy =  -0.197150888755E+04  energy without entropy=  -0.197167742416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4570: real time    0.1219
    SETDIJ:  cpu time    0.3303: real time    0.0830
     EDDAV:  cpu time  124.0380: real time   31.3424
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6285: real time    0.4073
    MIXING:  cpu time    0.1370: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  126.6095: real time   31.9938

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2516343E-03  (-0.7506810E-03)
 number of electron    3071.9998935 magnetization 
 augmentation part      927.7739331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4294
  1.2663  1.2663  1.0937  1.0937  0.8395  0.8395  0.8470  0.8470  0.6814  0.6814
  0.6232  0.5291  0.5291  0.4040  0.4040  0.0845  0.3095  0.0943  0.1143  0.1143
  0.2799  0.2799  0.2257  0.2257  0.1372  0.1640  0.2452  0.2204  0.2204  0.1774
  0.2346  0.2346  0.1914  0.2189  0.1965  0.2116  0.2116  0.2041  0.2041

  free energy =  -0.197150863591E+04  energy without entropy=  -0.197167701043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5023: real time    0.1424
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  122.9894: real time   31.0862
       DOS:  cpu time    0.0174: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  123.8352: real time   31.3146

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.3938854E-04  (-0.9878171E-04)
 number of electron    3071.9998935 magnetization 
 augmentation part      927.7739331 magnetization 

  free energy =  -0.197150867530E+04  energy without entropy=  -0.197167707187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6048: real time    0.4012
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6297: real time    2.1587
    FORCOR:  cpu time    1.0502: real time    0.2623
    FORHAR:  cpu time    0.6018: real time    0.1517
    MIXING:  cpu time    0.1442: real time    0.0362
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.50867530 eV

  energy  without entropy=    -1971.67707187  energy(sigma->0) =    -1971.56480749
 
 d Force = 0.5388386E-02[-0.108E+00, 0.119E+00]  d Energy = 0.5954600E-02-0.566E-03
 d Force =-0.6111773E+01[-0.155E+02, 0.324E+01]  d Ewald  =-0.6112330E+01 0.558E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0664: real time    0.2738


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0362: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.508675  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.139475 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3695: real time   10.9576
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9688: real time    3.4934
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  580.7942: real time  148.0006


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7436: real time    0.1876
    SETDIJ:  cpu time    1.3282: real time    0.3325
     EDDAV:  cpu time  132.0432: real time   33.4436
       DOS:  cpu time    0.5608: real time    0.1407
    CHARGE:  cpu time    1.5851: real time    0.3959
    MIXING:  cpu time    0.0452: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  136.3092: real time   34.5125

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.8833171E-02  (-0.2232993E-01)
 number of electron    3071.9999070 magnetization 
 augmentation part      927.7667046 magnetization 

  free energy =  -0.197149980274E+04  energy without entropy=  -0.197166429866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4239: real time    0.1110
    SETDIJ:  cpu time    0.3618: real time    0.0934
     EDDAV:  cpu time  127.1200: real time   32.1180
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6174: real time    0.4044
    MIXING:  cpu time    0.1250: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  129.6673: real time   32.7631

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2177140E-01  (-0.2138661E-01)
 number of electron    3071.9999071 magnetization 
 augmentation part      927.7628273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4095
  1.2281  1.2281  0.9572  0.9572  0.8282  0.7424  0.7424  0.7491  0.6791  0.6791
  0.5439  0.3907  0.3907  0.3355  0.0870  0.0929  0.1088  0.1265  0.1475  0.2408
  0.2408  0.1623  0.2241  0.2241  0.2580  0.2580  0.1768  0.1937  0.1937  0.2372
  0.2372  0.2259  0.2127  0.2127  0.2093  0.2204

  free energy =  -0.197152157414E+04  energy without entropy=  -0.197168612754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4301: real time    0.1173
    SETDIJ:  cpu time    0.3345: real time    0.0846
     EDDAV:  cpu time  124.6716: real time   31.5040
       DOS:  cpu time    0.0159: real time    0.0043
    CHARGE:  cpu time    1.6385: real time    0.4096
    MIXING:  cpu time    0.1275: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.2154: real time   32.1507

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1046139E-02  (-0.1255009E-02)
 number of electron    3071.9999070 magnetization 
 augmentation part      927.7645590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4133
  1.2138  1.2138  1.0091  1.0091  0.7307  0.7307  0.8142  0.7804  0.7804  0.5798
  0.5798  0.5112  0.3650  0.3650  0.3651  0.0868  0.0927  0.1026  0.1280  0.2785
  0.1446  0.2143  0.2143  0.2545  0.2545  0.2322  0.2322  0.1625  0.1777  0.1777
  0.1876  0.2320  0.2198  0.2198  0.2103  0.2103  0.2119

  free energy =  -0.197152052800E+04  energy without entropy=  -0.197168498238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4387: real time    0.1145
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  135.3721: real time   34.1753
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6108: real time    0.4040
    MIXING:  cpu time    0.1281: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  137.8908: real time   34.8120

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.5368801E-04  (-0.1749015E-03)
 number of electron    3071.9999070 magnetization 
 augmentation part      927.7649110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4163
  1.1993  1.1993  1.0515  1.0515  0.7984  0.7984  0.8145  0.8209  0.8209  0.6073
  0.6073  0.5202  0.3620  0.3620  0.3754  0.0883  0.0883  0.0936  0.1233  0.1437
  0.2785  0.2106  0.2106  0.2579  0.2324  0.2324  0.2500  0.1626  0.1819  0.1819
  0.1855  0.1925  0.2361  0.2222  0.2222  0.2173  0.2088  0.2110

  free energy =  -0.197152058169E+04  energy without entropy=  -0.197168537137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3900: real time    0.1049
    SETDIJ:  cpu time    0.3335: real time    0.0815
     EDDAV:  cpu time   82.7105: real time   20.9991
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.4533: real time   21.1899

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.5838065E-04  (-0.3122167E-04)
 number of electron    3071.9999070 magnetization 
 augmentation part      927.7649110 magnetization 

  free energy =  -0.197152052331E+04  energy without entropy=  -0.197168507610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6088: real time    0.4039
    FORLOC:  cpu time    0.5577: real time    0.1375
    FORNL :  cpu time    8.6447: real time    2.1623
    FORCOR:  cpu time    1.0506: real time    0.2623
    FORHAR:  cpu time    0.6079: real time    0.1520
    MIXING:  cpu time    0.1342: real time    0.0335
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.52052331 eV

  energy  without entropy=    -1971.68507610  energy(sigma->0) =    -1971.57537424
 
 d Force = 0.1081604E-01[-0.102E+00, 0.124E+00]  d Energy = 0.1184801E-01-0.103E-02
 d Force =-0.3901623E+01[-0.132E+02, 0.542E+01]  d Ewald  =-0.3902103E+01 0.480E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0427: real time    0.2673


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0504: real time    0.0170

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.520523  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.151323 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.8489: real time   10.9820
    FEWALD:  cpu time    0.1499: real time    0.0380
    ORTHCH:  cpu time   13.9809: real time    3.4995
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  681.7591: real time  173.5257


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5191: real time    0.3794
    SETDIJ:  cpu time    0.6597: real time    0.1651
     EDDAV:  cpu time  134.3825: real time   33.9821
       DOS:  cpu time    0.6276: real time    0.1570
    CHARGE:  cpu time    1.6376: real time    0.4095
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  138.8766: real time   35.1056

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.4865334E-02  (-0.2416830E-01)
 number of electron    3071.9998975 magnetization 
 augmentation part      927.7661507 magnetization 

  free energy =  -0.197151571636E+04  energy without entropy=  -0.197167863210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4082: real time    0.1099
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  127.3302: real time   32.1710
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6294: real time    0.4075
    MIXING:  cpu time    0.1501: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  129.8613: real time   32.8120

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2307232E-01  (-0.2339235E-01)
 number of electron    3071.9998976 magnetization 
 augmentation part      927.7572992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4216
  1.1464  1.0729  0.9837  0.9837  0.9383  0.9383  0.8846  0.7293  0.6378  0.6378
  0.4492  0.4492  0.3300  0.3300  0.0919  0.0994  0.1258  0.2836  0.2691  0.2691
  0.1484  0.2337  0.2337  0.1657  0.1691  0.2506  0.1856  0.1975  0.1975  0.2357
  0.2240  0.2240  0.2100  0.2148  0.2148

  free energy =  -0.197153878868E+04  energy without entropy=  -0.197170162061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4117: real time    0.1087
    SETDIJ:  cpu time    0.3295: real time    0.0828
     EDDAV:  cpu time  131.1815: real time   33.1341
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6237: real time    0.4060
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  133.6884: real time   33.7673

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.1341849E-03  (-0.6164807E-03)
 number of electron    3071.9998975 magnetization 
 augmentation part      927.7571125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4227
  1.2198  0.9676  0.9676  0.9581  0.9581  0.9745  0.9745  0.7312  0.6446  0.6446
  0.5668  0.3949  0.3949  0.3299  0.3299  0.0879  0.0988  0.1264  0.2716  0.2716
  0.1459  0.2341  0.2341  0.1611  0.1611  0.1810  0.2473  0.1978  0.1978  0.2347
  0.2126  0.2126  0.2111  0.2299  0.2212  0.2212

  free energy =  -0.197153892287E+04  energy without entropy=  -0.197170151193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4100: real time    0.1070
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time  115.2221: real time   29.1389
       DOS:  cpu time    0.0168: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  115.9743: real time   29.3316

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.2852001E-04  (-0.9959523E-04)
 number of electron    3071.9998975 magnetization 
 augmentation part      927.7571125 magnetization 

  free energy =  -0.197153889435E+04  energy without entropy=  -0.197170179310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6144: real time    0.4037
    FORLOC:  cpu time    0.5420: real time    0.1373
    FORNL :  cpu time    8.6527: real time    2.1622
    FORCOR:  cpu time    1.0470: real time    0.2616
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1257: real time    0.0315
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.53889435 eV

  energy  without entropy=    -1971.70179310  energy(sigma->0) =    -1971.59319393
 
 d Force = 0.1753156E-01[-0.950E-01, 0.130E+00]  d Energy = 0.1837104E-01-0.839E-03
 d Force =-0.1576794E+01[-0.109E+02, 0.772E+01]  d Ewald  =-0.1577111E+01 0.317E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1324: real time    0.3023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0103: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.538894  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.169694 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4270: real time   10.9525
    FEWALD:  cpu time    0.1590: real time    0.0417
    ORTHCH:  cpu time   14.0449: real time    3.5149
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  585.2794: real time  149.1173


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3648: real time    0.0960
    SETDIJ:  cpu time    0.7957: real time    0.1961
     EDDAV:  cpu time  126.3065: real time   31.9516
       DOS:  cpu time    0.4925: real time    0.1232
    CHARGE:  cpu time    1.9107: real time    0.4777
    MIXING:  cpu time    0.0468: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  129.9193: real time   32.8571

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.4445143E-02  (-0.2106757E-01)
 number of electron    3071.9998738 magnetization 
 augmentation part      927.7466084 magnetization 

  free energy =  -0.197154336801E+04  energy without entropy=  -0.197170656312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4289: real time    0.1125
    SETDIJ:  cpu time    0.3277: real time    0.0821
     EDDAV:  cpu time  127.1090: real time   32.1158
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6264: real time    0.4067
    MIXING:  cpu time    0.1330: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  129.6423: real time   32.7547

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2202393E-01  (-0.2171432E-01)
 number of electron    3071.9998738 magnetization 
 augmentation part      927.7452165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4177
  1.2150  0.9887  0.9887  0.9760  0.9760  0.9908  0.9908  0.7404  0.6642  0.6642
  0.6056  0.4083  0.4083  0.3327  0.3327  0.0875  0.0970  0.1109  0.1317  0.2870
  0.1580  0.1580  0.2529  0.2529  0.2416  0.2416  0.2546  0.1896  0.1896  0.2016
  0.2016  0.2309  0.2286  0.2170  0.2170  0.2087  0.2140  0.2194

  free energy =  -0.197156539193E+04  energy without entropy=  -0.197172919839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4239: real time    0.1111
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  126.5053: real time   31.9621
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6125: real time    0.4032
    MIXING:  cpu time    0.1363: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  129.0224: real time   32.5970

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1121750E-02  (-0.1334641E-02)
 number of electron    3071.9998738 magnetization 
 augmentation part      927.7524178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4184
  1.2583  1.0198  1.0198  0.9541  0.9541  0.9779  0.9779  0.7430  0.6624  0.6624
  0.6056  0.4616  0.4616  0.3348  0.3348  0.3881  0.0879  0.0944  0.1088  0.1203
  0.1347  0.1584  0.2649  0.2649  0.2381  0.2381  0.2620  0.1783  0.1886  0.2042
  0.2042  0.2032  0.2128  0.2128  0.2144  0.2215  0.2308  0.2308  0.2292

  free energy =  -0.197156427018E+04  energy without entropy=  -0.197172791562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4315: real time    0.1141
    SETDIJ:  cpu time    0.3573: real time    0.0899
     EDDAV:  cpu time  129.1148: real time   32.6156
       DOS:  cpu time    0.0225: real time    0.0061
    CHARGE:  cpu time    1.6264: real time    0.4067
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  131.7021: real time   33.2699

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.3349973E-04  (-0.1844957E-03)
 number of electron    3071.9998738 magnetization 
 augmentation part      927.7523281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4132
  1.4979  1.0182  1.0182  0.8610  0.8610  0.8572  0.7581  0.6701  0.6701  0.5355
  0.5355  0.4816  0.0903  0.2980  0.2980  0.1147  0.1235  0.1326  0.2562  0.2562
  0.2621  0.1588  0.1625  0.2123  0.2123  0.2357  0.2313  0.2141  0.2141  0.1961
  0.1961  0.1998  0.1998  0.2203  0.2121

  free energy =  -0.197156430368E+04  energy without entropy=  -0.197172796526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4107: real time    0.1084
    SETDIJ:  cpu time    0.3264: real time    0.0820
     EDDAV:  cpu time   86.4764: real time   21.9403
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.2309: real time   22.1351

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.2594682E-04  (-0.3596366E-04)
 number of electron    3071.9998738 magnetization 
 augmentation part      927.7523281 magnetization 

  free energy =  -0.197156427774E+04  energy without entropy=  -0.197172780854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6052: real time    0.4013
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6140: real time    2.1572
    FORCOR:  cpu time    1.0525: real time    0.2636
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1209: real time    0.0302
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.56427774 eV

  energy  without entropy=    -1971.72780854  energy(sigma->0) =    -1971.61878800
 
 d Force = 0.2535750E-01[-0.872E-01, 0.138E+00]  d Energy = 0.2538339E-01-0.259E-04
 d Force = 0.8291425E+00[-0.846E+01, 0.101E+02]  d Ewald  = 0.8289277E+00 0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0841: real time    0.2813


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0360: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.564278  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.195077 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4699: real time   10.9338
    FEWALD:  cpu time    0.1504: real time    0.0383
    ORTHCH:  cpu time   13.9714: real time    3.4941
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  674.6765: real time  171.7470


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3790: real time    0.3471
    SETDIJ:  cpu time    1.1934: real time    0.2987
     EDDAV:  cpu time  123.0052: real time   31.1789
       DOS:  cpu time    0.3626: real time    0.1064
    CHARGE:  cpu time    1.5675: real time    0.3942
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  127.5558: real time   32.3373

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1284110E-01  (-0.2022006E-01)
 number of electron    3071.9998810 magnetization 
 augmentation part      927.7595557 magnetization 

  free energy =  -0.197157714478E+04  energy without entropy=  -0.197174407669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1067
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  127.0450: real time   32.0976
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6229: real time    0.4058
    MIXING:  cpu time    0.1290: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.5409: real time   32.7289

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2232300E-01  (-0.2194802E-01)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7546342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4100
  1.5033  1.0323  1.0323  0.8713  0.8713  0.8649  0.7819  0.6795  0.6795  0.5720
  0.5720  0.5013  0.0890  0.3362  0.3095  0.3095  0.1137  0.1137  0.1321  0.2554
  0.2554  0.2617  0.1504  0.1611  0.1639  0.2177  0.2177  0.1808  0.2309  0.2309
  0.2029  0.2029  0.2157  0.2157  0.2067  0.2195  0.2156

  free energy =  -0.197159946778E+04  energy without entropy=  -0.197176519404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4176: real time    0.1094
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time  125.2229: real time   31.6454
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6323: real time    0.4081
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  127.7467: real time   32.2815

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1073107E-02  (-0.1136910E-02)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7528062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4102
  1.4921  1.0376  1.0376  0.8822  0.8822  0.9002  0.7427  0.7427  0.7575  0.5618
  0.5618  0.4762  0.3694  0.3694  0.0861  0.2964  0.2777  0.2777  0.1090  0.1162
  0.1162  0.1379  0.2630  0.2176  0.2176  0.1616  0.1715  0.1715  0.2286  0.2286
  0.1979  0.1979  0.2060  0.2060  0.2282  0.2229  0.2196  0.2196

  free energy =  -0.197159839468E+04  energy without entropy=  -0.197176490352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4184: real time    0.1106
    SETDIJ:  cpu time    0.3330: real time    0.0840
     EDDAV:  cpu time  127.5104: real time   32.2107
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6132: real time    0.4034
    MIXING:  cpu time    0.1383: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  130.0309: real time   32.8480

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2613873E-05  (-0.1653709E-03)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7529501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4147
  1.4881  1.0300  1.0300  0.9410  0.9170  0.9170  0.8441  0.8441  0.7083  0.5510
  0.5510  0.5011  0.5011  0.3500  0.0846  0.2895  0.2895  0.2917  0.1094  0.1139
  0.1139  0.1393  0.2606  0.2167  0.2167  0.1591  0.1699  0.1699  0.2343  0.2343
  0.1929  0.1929  0.2301  0.2285  0.2050  0.2099  0.2099  0.2181  0.2181

  free energy =  -0.197159839729E+04  energy without entropy=  -0.197176475047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5047: real time    0.1433
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time   82.6742: real time   20.9930
       DOS:  cpu time    0.0181: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   83.5253: real time   21.2233

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2936914E-04  (-0.2803121E-04)
 number of electron    3071.9998809 magnetization 
 augmentation part      927.7529501 magnetization 

  free energy =  -0.197159836792E+04  energy without entropy=  -0.197176485382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6144: real time    0.4036
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6224: real time    2.1564
    FORCOR:  cpu time    1.0359: real time    0.2615
    FORHAR:  cpu time    0.6184: real time    0.1518
    MIXING:  cpu time    0.1483: real time    0.0370
    OFIELD:  cpu time    0.0013: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.59836792 eV

  energy  without entropy=    -1971.76485382  energy(sigma->0) =    -1971.65386322
 
 d Force = 0.3359907E-01[-0.789E-01, 0.146E+00]  d Energy = 0.3409018E-01-0.491E-03
 d Force = 0.3263530E+01[-0.603E+01, 0.126E+02]  d Ewald  = 0.3263479E+01 0.510E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1015: real time    0.2869


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0338: real time    0.0136

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.598368  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.229168 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.3005: real time   10.9366
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   14.0592: real time    3.5164
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  665.4196: real time  169.5661


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8702: real time    0.2203
    SETDIJ:  cpu time    1.1473: real time    0.2881
     EDDAV:  cpu time  119.3930: real time   30.2276
       DOS:  cpu time    0.6860: real time    0.1716
    CHARGE:  cpu time    1.5650: real time    0.3914
    MIXING:  cpu time    0.0453: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  123.7092: real time   31.3111

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.2204847E-01  (-0.2057757E-01)
 number of electron    3071.9999195 magnetization 
 augmentation part      927.7616310 magnetization 

  free energy =  -0.197162044575E+04  energy without entropy=  -0.197179072026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4375: real time    0.1154
    SETDIJ:  cpu time    0.3405: real time    0.0866
     EDDAV:  cpu time  125.2044: real time   31.6424
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6336: real time    0.4084
    MIXING:  cpu time    0.1259: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  127.7596: real time   32.2888

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2250756E-01  (-0.2189880E-01)
 number of electron    3071.9999195 magnetization 
 augmentation part      927.7533051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4120
  1.3615  1.0347  1.0347  0.9867  0.9867  0.8395  0.7718  0.6595  0.5542  0.5542
  0.5291  0.4593  0.4593  0.0950  0.0993  0.1139  0.1139  0.3054  0.2779  0.2779
  0.1576  0.1576  0.2199  0.2199  0.1677  0.2332  0.2332  0.1960  0.1960  0.2377
  0.2377  0.2067  0.2067  0.2041  0.2162  0.2273

  free energy =  -0.197164295331E+04  energy without entropy=  -0.197181401243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4312: real time    0.1155
    SETDIJ:  cpu time    0.3386: real time    0.0857
     EDDAV:  cpu time  125.0281: real time   31.5947
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6171: real time    0.4043
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  127.5604: real time   32.2367

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1395340E-02  (-0.1384984E-02)
 number of electron    3071.9999195 magnetization 
 augmentation part      927.7555288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4107
  1.3708  1.0399  1.0399  0.9930  0.9930  0.8428  0.7795  0.5529  0.5529  0.6117
  0.5871  0.4504  0.4504  0.3817  0.3169  0.0923  0.0923  0.1123  0.1123  0.2676
  0.2676  0.2185  0.2185  0.1470  0.1622  0.1711  0.1711  0.2332  0.2332  0.2381
  0.2381  0.1986  0.1986  0.2071  0.2071  0.2287  0.2180

  free energy =  -0.197164155798E+04  energy without entropy=  -0.197181285693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4238: real time    0.1111
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time  128.3563: real time   32.4374
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6345: real time    0.4087
    MIXING:  cpu time    0.1319: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  130.8894: real time   33.0761

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.4810630E-05  (-0.1938138E-03)
 number of electron    3071.9999195 magnetization 
 augmentation part      927.7549367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4127
  1.3639  1.0446  1.0446  1.0098  1.0098  0.8205  0.8205  0.6556  0.6556  0.5586
  0.5586  0.4819  0.4819  0.4141  0.0906  0.0906  0.3112  0.1147  0.1147  0.2672
  0.2672  0.2124  0.2124  0.1424  0.1598  0.1598  0.1746  0.2317  0.2317  0.2389
  0.2378  0.2378  0.2062  0.2062  0.2057  0.2057  0.2178  0.2249

  free energy =  -0.197164156279E+04  energy without entropy=  -0.197181282518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1046
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time   82.6237: real time   20.9806
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   83.3680: real time   21.1710

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1985015E-04  (-0.3133807E-04)
 number of electron    3071.9999195 magnetization 
 augmentation part      927.7549367 magnetization 

  free energy =  -0.197164154294E+04  energy without entropy=  -0.197181271470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5937: real time    0.3984
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6283: real time    2.1581
    FORCOR:  cpu time    1.0530: real time    0.2633
    FORHAR:  cpu time    0.6078: real time    0.1520
    MIXING:  cpu time    0.1346: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.64154294 eV

  energy  without entropy=    -1971.81271470  energy(sigma->0) =    -1971.69860019
 
 d Force = 0.4316564E-01[-0.682E-01, 0.155E+00]  d Energy = 0.4317502E-01-0.938E-05
 d Force = 0.5662530E+01[-0.365E+01, 0.150E+02]  d Ewald  = 0.5662604E+01-0.736E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0856: real time    0.2813


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0385: real time    0.0132

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.641543  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.272343 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.2279: real time   11.0101
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   13.6935: real time    3.4243
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  660.0037: real time  168.2401


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7131: real time    0.1801
    SETDIJ:  cpu time    1.3610: real time    0.3405
     EDDAV:  cpu time  117.3208: real time   29.6805
       DOS:  cpu time    0.7404: real time    0.2060
    CHARGE:  cpu time    1.5505: real time    0.3920
    MIXING:  cpu time    0.0478: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  121.7340: real time   30.8116

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.3132665E-01  (-0.2072995E-01)
 number of electron    3071.9999593 magnetization 
 augmentation part      927.7568269 magnetization 

  free energy =  -0.197167288944E+04  energy without entropy=  -0.197185111503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4215: real time    0.1133
    SETDIJ:  cpu time    0.3389: real time    0.0819
     EDDAV:  cpu time  127.0050: real time   32.0896
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6120: real time    0.4031
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  129.5464: real time   32.7297

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2097007E-01  (-0.2137282E-01)
 number of electron    3071.9999593 magnetization 
 augmentation part      927.7533624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4000
  1.0085  1.0085  1.0092  1.0092  0.9771  0.9771  0.6354  0.5417  0.5417  0.5233
  0.4821  0.4821  0.3444  0.3444  0.0932  0.0958  0.1030  0.1214  0.1426  0.2373
  0.2373  0.2720  0.2516  0.2516  0.1769  0.1931  0.1931  0.2370  0.2370  0.2057
  0.2057  0.2098  0.2098  0.2230  0.2182

  free energy =  -0.197169385951E+04  energy without entropy=  -0.197187132444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4165: real time    0.1089
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  122.8048: real time   31.0376
       DOS:  cpu time    0.0161: real time    0.0041
    CHARGE:  cpu time    1.6299: real time    0.4077
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  125.3177: real time   31.6711

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3700360E-04  (-0.6537721E-03)
 number of electron    3071.9999593 magnetization 
 augmentation part      927.7556548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4044
  1.0228  1.0228  1.0120  1.0120  0.9686  0.9686  0.6542  0.6542  0.6480  0.5321
  0.5321  0.4765  0.3468  0.3468  0.3214  0.0929  0.0989  0.0989  0.1214  0.1421
  0.2351  0.2351  0.2502  0.2502  0.1766  0.1952  0.1952  0.1928  0.2083  0.2083
  0.2376  0.2364  0.2079  0.2178  0.2178  0.2221

  free energy =  -0.197169382250E+04  energy without entropy=  -0.197187131388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4109: real time    0.1082
    SETDIJ:  cpu time    0.3254: real time    0.0814
     EDDAV:  cpu time  123.0419: real time   31.0998
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6181: real time    0.4046
    MIXING:  cpu time    0.1274: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  125.5401: real time   31.7300

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2429425E-04  (-0.1043857E-03)
 number of electron    3071.9999593 magnetization 
 augmentation part      927.7558002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4052
  1.0214  1.0214  1.0199  1.0199  0.9476  0.9476  0.7553  0.7553  0.6682  0.5313
  0.5313  0.4568  0.3875  0.3155  0.3155  0.0914  0.0914  0.1040  0.1205  0.2385
  0.2385  0.1401  0.2513  0.2513  0.2667  0.1696  0.1816  0.1816  0.2044  0.2044
  0.2401  0.2303  0.2303  0.2213  0.2213  0.2138  0.2058

  free energy =  -0.197169384680E+04  energy without entropy=  -0.197187147681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4067: real time    0.1076
    SETDIJ:  cpu time    0.3332: real time    0.0832
     EDDAV:  cpu time   80.2886: real time   20.3973
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.0455: real time   20.5924

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4272396E-04  (-0.2268673E-04)
 number of electron    3071.9999593 magnetization 
 augmentation part      927.7558002 magnetization 

  free energy =  -0.197169380407E+04  energy without entropy=  -0.197187130101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6169: real time    0.4043
    FORLOC:  cpu time    0.5480: real time    0.1370
    FORNL :  cpu time    8.6340: real time    2.1593
    FORCOR:  cpu time    1.0496: real time    0.2624
    FORHAR:  cpu time    0.5965: real time    0.1518
    MIXING:  cpu time    0.1279: real time    0.0318
    OFIELD:  cpu time    0.0123: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.69380407 eV

  energy  without entropy=    -1971.87130101  energy(sigma->0) =    -1971.75296972
 
 d Force = 0.5268297E-01[-0.598E-01, 0.165E+00]  d Energy = 0.5226114E-01 0.422E-03
 d Force = 0.7971820E+01[-0.137E+01, 0.173E+02]  d Ewald  = 0.7972116E+01-0.296E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0676: real time    0.2762


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0318: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.693804  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.324604 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4597: real time   10.9027
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.8616: real time    3.4679
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  649.8563: real time  165.5160


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5078: real time    0.3910
    SETDIJ:  cpu time    0.6602: real time    0.1654
     EDDAV:  cpu time  124.9981: real time   31.5958
       DOS:  cpu time    0.0623: real time    0.0157
    CHARGE:  cpu time    1.5616: real time    0.3905
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  128.8403: real time   32.5710

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.3922562E-01  (-0.1890523E-01)
 number of electron    3071.9999689 magnetization 
 augmentation part      927.7606134 magnetization 

  free energy =  -0.197173307241E+04  energy without entropy=  -0.197191727411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6088: real time    0.1770
    SETDIJ:  cpu time    0.3285: real time    0.0823
     EDDAV:  cpu time  127.0699: real time   32.1004
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6320: real time    0.4081
    MIXING:  cpu time    0.1389: real time    0.0348
    --------------------------------------------
      LOOP:  cpu time  129.7957: real time   32.8070

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2009251E-01  (-0.2036891E-01)
 number of electron    3071.9999689 magnetization 
 augmentation part      927.7609097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4163
  1.0109  1.0109  0.9872  0.9872  1.0224  1.0224  0.9584  0.9584  0.6702  0.5030
  0.5030  0.4895  0.4895  0.3792  0.3792  0.3397  0.0880  0.0928  0.1034  0.1168
  0.1408  0.2446  0.2446  0.2692  0.2526  0.2526  0.1710  0.1830  0.1830  0.2032
  0.2032  0.2437  0.2036  0.2036  0.2174  0.2280  0.2280  0.2258  0.2258

  free energy =  -0.197175316492E+04  energy without entropy=  -0.197193793322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4138: real time    0.1090
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  121.4629: real time   30.6966
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6239: real time    0.4060
    MIXING:  cpu time    0.1490: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  123.9943: real time   31.3354

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8792017E-04  (-0.6585538E-03)
 number of electron    3071.9999689 magnetization 
 augmentation part      927.7623502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4107
  1.1160  0.9988  0.9988  0.9611  0.9611  0.9231  0.9231  0.5279  0.5279  0.5218
  0.5218  0.4286  0.4286  0.3318  0.0929  0.0929  0.1185  0.1236  0.2525  0.2525
  0.2676  0.2676  0.2598  0.1681  0.2347  0.2347  0.2311  0.1844  0.1844  0.2200
  0.2154  0.2062  0.2062  0.1961  0.1961

  free energy =  -0.197175307700E+04  energy without entropy=  -0.197193771639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3998: real time    0.1073
    SETDIJ:  cpu time    0.3246: real time    0.0813
     EDDAV:  cpu time  117.0450: real time   29.5985
       DOS:  cpu time    0.0148: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  117.7810: real time   29.7907

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1077307E-04  (-0.8729948E-04)
 number of electron    3071.9999689 magnetization 
 augmentation part      927.7623502 magnetization 

  free energy =  -0.197175308778E+04  energy without entropy=  -0.197193784922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6157: real time    0.4034
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6328: real time    2.1594
    FORCOR:  cpu time    1.0470: real time    0.2614
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1207: real time    0.0302
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.75308778 eV

  energy  without entropy=    -1971.93784922  energy(sigma->0) =    -1971.81467493
 
 d Force = 0.5929774E-01[-0.544E-01, 0.173E+00]  d Energy = 0.5928370E-01 0.140E-04
 d Force = 0.1012675E+02[ 0.744E+00, 0.195E+02]  d Ewald  = 0.1012722E+02-0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0620: real time    0.2735


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0405: real time    0.0137

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.753088  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.383888 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.1772: real time   10.9125
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   13.6752: real time    3.4198
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  567.0305: real time  144.5512


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7892: real time    0.1992
    SETDIJ:  cpu time    1.5209: real time    0.3814
     EDDAV:  cpu time  116.0852: real time   29.4454
       DOS:  cpu time    0.6228: real time    0.1558
    CHARGE:  cpu time    1.5611: real time    0.3904
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  120.6274: real time   30.5843

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.4460476E-01  (-0.1856337E-01)
 number of electron    3071.9999518 magnetization 
 augmentation part      927.7755071 magnetization 

  free energy =  -0.197179768176E+04  energy without entropy=  -0.197199045754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4271: real time    0.1127
    SETDIJ:  cpu time    0.3580: real time    0.0922
     EDDAV:  cpu time  125.2728: real time   31.6569
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6320: real time    0.4081
    MIXING:  cpu time    0.1290: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.8372: real time   32.3070

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1993233E-01  (-0.2025625E-01)
 number of electron    3071.9999517 magnetization 
 augmentation part      927.7655376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4059
  1.1762  0.9825  0.9825  0.9737  0.9737  0.9219  0.9219  0.5486  0.5486  0.5306
  0.4998  0.4998  0.3898  0.3331  0.3331  0.0902  0.0947  0.1172  0.1172  0.2513
  0.2513  0.2564  0.2564  0.1682  0.2491  0.2380  0.2380  0.2411  0.1814  0.1893
  0.1893  0.1934  0.2069  0.2069  0.2184  0.2274  0.2220

  free energy =  -0.197181761409E+04  energy without entropy=  -0.197200924007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4111: real time    0.1079
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time  120.1628: real time   30.3773
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6210: real time    0.4054
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  122.6729: real time   31.0105

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2098564E-03  (-0.7456877E-03)
 number of electron    3071.9999518 magnetization 
 augmentation part      927.7675422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4131
  1.2057  1.0092  1.0092  1.0088  1.0088  0.9179  0.9179  0.6325  0.6325  0.6165
  0.5145  0.5145  0.3755  0.3755  0.3222  0.0900  0.0944  0.1123  0.1209  0.2663
  0.2663  0.2747  0.2568  0.2568  0.1663  0.1663  0.2366  0.2366  0.1879  0.1879
  0.1968  0.1968  0.2359  0.2327  0.2083  0.2083  0.2172  0.2190

  free energy =  -0.197181740423E+04  energy without entropy=  -0.197200985014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4218: real time    0.1132
    SETDIJ:  cpu time    0.3329: real time    0.0824
     EDDAV:  cpu time  121.4711: real time   30.7033
       DOS:  cpu time    0.0186: real time    0.0047
    CHARGE:  cpu time    1.6377: real time    0.4095
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  124.0197: real time   31.3475

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2926274E-04  (-0.1149326E-03)
 number of electron    3071.9999518 magnetization 
 augmentation part      927.7673613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4138
  1.2161  1.1023  1.1023  1.0131  1.0131  0.8660  0.8660  0.6671  0.6671  0.6194
  0.5129  0.5129  0.3966  0.3966  0.3441  0.0876  0.0937  0.1125  0.1188  0.2887
  0.2673  0.2673  0.2304  0.2304  0.1649  0.1649  0.2471  0.2471  0.1866  0.1866
  0.1931  0.2036  0.2036  0.2053  0.2374  0.2346  0.2253  0.2253  0.2191

  free energy =  -0.197181743349E+04  energy without entropy=  -0.197200990801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3906: real time    0.1059
    SETDIJ:  cpu time    0.3578: real time    0.0912
     EDDAV:  cpu time   81.4441: real time   20.6829
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.2100: real time   20.8845

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4694040E-04  (-0.2477737E-04)
 number of electron    3071.9999518 magnetization 
 augmentation part      927.7673613 magnetization 

  free energy =  -0.197181738655E+04  energy without entropy=  -0.197200975954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6086: real time    0.4022
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6329: real time    2.1590
    FORCOR:  cpu time    1.0508: real time    0.2628
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1475: real time    0.0369
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.81738655 eV

  energy  without entropy=    -1972.00975954  energy(sigma->0) =    -1971.88151088
 
 d Force = 0.6374161E-01[-0.502E-01, 0.178E+00]  d Energy = 0.6429877E-01-0.557E-03
 d Force = 0.1207343E+02[ 0.264E+01, 0.215E+02]  d Ewald  = 0.1207402E+02-0.591E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0589: real time    0.2725


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0351: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.817387  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.448186 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3354: real time   10.9240
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0934: real time    3.5253
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  644.1486: real time  164.1932


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8671: real time    0.2188
    SETDIJ:  cpu time    0.9062: real time    0.2275
     EDDAV:  cpu time  124.6960: real time   31.5453
       DOS:  cpu time    0.4533: real time    0.1651
    CHARGE:  cpu time    1.6358: real time    0.4114
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  128.6067: real time   32.5802

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.4590097E-01  (-0.2104973E-01)
 number of electron    3071.9999374 magnetization 
 augmentation part      927.7743747 magnetization 

  free energy =  -0.197186333446E+04  energy without entropy=  -0.197206366687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4042: real time    0.1085
    SETDIJ:  cpu time    0.3278: real time    0.0822
     EDDAV:  cpu time  126.7911: real time   32.0343
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6181: real time    0.4046
    MIXING:  cpu time    0.1251: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  129.2828: real time   32.6650

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2724843E-01  (-0.2392473E-01)
 number of electron    3071.9999375 magnetization 
 augmentation part      927.7771900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4129
  1.1726  1.1061  1.1061  0.9433  0.9433  0.7993  0.7993  0.7444  0.5687  0.5039
  0.5039  0.4597  0.4597  0.0941  0.1046  0.1046  0.3066  0.2722  0.2722  0.1233
  0.2776  0.2776  0.1582  0.1582  0.2536  0.2420  0.2420  0.1890  0.1890  0.1923
  0.1972  0.2248  0.2248  0.2250  0.2096  0.2143

  free energy =  -0.197189058290E+04  energy without entropy=  -0.197208889183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4133: real time    0.1096
    SETDIJ:  cpu time    0.3330: real time    0.0840
     EDDAV:  cpu time  125.1841: real time   31.6281
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6387: real time    0.4097
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  127.7153: real time   32.2680

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5931293E-02  (-0.3603880E-02)
 number of electron    3071.9999374 magnetization 
 augmentation part      927.7728523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4135
  1.1816  1.1036  1.1036  0.9513  0.9513  0.8144  0.8144  0.6658  0.5138  0.5138
  0.5432  0.5432  0.4596  0.3696  0.3696  0.0939  0.0989  0.0989  0.2757  0.2757
  0.1216  0.2649  0.2649  0.1599  0.1599  0.2427  0.2427  0.1888  0.1888  0.2378
  0.2252  0.2252  0.2233  0.1951  0.2012  0.2083  0.2083

  free energy =  -0.197188465160E+04  energy without entropy=  -0.197208426587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4202: real time    0.1101
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  134.5312: real time   33.9712
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6090: real time    0.4044
    MIXING:  cpu time    0.1283: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  137.0317: real time   34.6045

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.1849344E-03  (-0.4059199E-03)
 number of electron    3071.9999374 magnetization 
 augmentation part      927.7743965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4167
  1.1827  1.1072  1.1072  0.9583  0.9583  0.8573  0.8573  0.6612  0.6612  0.6050
  0.5170  0.5170  0.4419  0.4419  0.3703  0.2811  0.2811  0.0949  0.0949  0.0947
  0.1216  0.2617  0.2617  0.1581  0.1581  0.2452  0.2452  0.1836  0.1836  0.2032
  0.2032  0.1984  0.1984  0.2380  0.2103  0.2253  0.2253  0.2237

  free energy =  -0.197188483654E+04  energy without entropy=  -0.197208489685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4106: real time    0.1052
    SETDIJ:  cpu time    0.3338: real time    0.0840
     EDDAV:  cpu time  115.9816: real time   29.3315
       DOS:  cpu time    0.0281: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  116.7541: real time   29.5252

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.9187596E-04  (-0.7614180E-04)
 number of electron    3071.9999374 magnetization 
 augmentation part      927.7743965 magnetization 

  free energy =  -0.197188474466E+04  energy without entropy=  -0.197208464202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6164: real time    0.4021
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6457: real time    2.1627
    FORCOR:  cpu time    1.0528: real time    0.2633
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.88474466 eV

  energy  without entropy=    -1972.08464202  energy(sigma->0) =    -1971.95137711
 
 d Force = 0.6608313E-01[-0.486E-01, 0.181E+00]  d Energy = 0.6735811E-01-0.127E-02
 d Force = 0.1375952E+02[ 0.427E+01, 0.233E+02]  d Ewald  = 0.1376023E+02-0.709E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0985: real time    0.2858


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.884745  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.515544 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.8424: real time   10.9639
    FEWALD:  cpu time    0.1483: real time    0.0377
    ORTHCH:  cpu time   14.0066: real time    3.5025
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  706.6340: real time  179.7297


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3819: real time    0.0974
    SETDIJ:  cpu time    1.3197: real time    0.3313
     EDDAV:  cpu time  130.1178: real time   32.8953
       DOS:  cpu time    0.4950: real time    0.1238
    CHARGE:  cpu time    1.5857: real time    0.3966
    MIXING:  cpu time    0.0487: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time  133.9512: real time   33.8572

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4624574E-01  (-0.2202690E-01)
 number of electron    3071.9999470 magnetization 
 augmentation part      927.7878027 magnetization 

  free energy =  -0.197193108228E+04  energy without entropy=  -0.197213757504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4171: real time    0.1095
    SETDIJ:  cpu time    0.3281: real time    0.0821
     EDDAV:  cpu time  127.3226: real time   32.1660
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6445: real time    0.4097
    MIXING:  cpu time    0.1513: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  129.8794: real time   32.8093

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2228381E-01  (-0.2275010E-01)
 number of electron    3071.9999470 magnetization 
 augmentation part      927.7878395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4125
  1.2429  1.0667  1.0667  0.8926  0.8926  0.5872  0.5872  0.6823  0.5842  0.5842
  0.5637  0.5637  0.4661  0.3411  0.3411  0.0964  0.1032  0.1032  0.1496  0.1575
  0.1575  0.2726  0.2592  0.2592  0.2472  0.2472  0.2442  0.1922  0.1992  0.1992
  0.2097  0.2169  0.2169  0.2239  0.2200

  free energy =  -0.197195336609E+04  energy without entropy=  -0.197216009353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4014: real time    0.1048
    SETDIJ:  cpu time    0.3396: real time    0.0859
     EDDAV:  cpu time  122.9346: real time   31.0699
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6192: real time    0.4049
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  125.4354: real time   31.7007

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1676446E-03  (-0.8397563E-03)
 number of electron    3071.9999469 magnetization 
 augmentation part      927.7879059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  1.2462  1.0860  1.0860  0.8856  0.8856  0.6441  0.6441  0.6845  0.5749  0.5749
  0.5786  0.5786  0.4828  0.3433  0.3433  0.0950  0.1037  0.1037  0.1416  0.1583
  0.1583  0.2665  0.2665  0.2445  0.2445  0.1760  0.2519  0.2519  0.1947  0.2089
  0.2089  0.2051  0.2173  0.2173  0.2208  0.2208

  free energy =  -0.197195353373E+04  energy without entropy=  -0.197216111723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4236: real time    0.1111
    SETDIJ:  cpu time    0.3296: real time    0.0829
     EDDAV:  cpu time  124.8977: real time   31.5604
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6246: real time    0.4062
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.4210: real time   32.1971

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1993162E-03  (-0.2160041E-03)
 number of electron    3071.9999470 magnetization 
 augmentation part      927.7872426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4121
  1.2283  1.1089  1.1089  0.8570  0.8570  0.7534  0.7534  0.6871  0.5668  0.5668
  0.5978  0.5978  0.5111  0.3496  0.3496  0.0938  0.0938  0.1035  0.1072  0.2704
  0.2704  0.2462  0.2462  0.1571  0.1571  0.2616  0.2442  0.2206  0.2206  0.1926
  0.1926  0.1948  0.2015  0.2177  0.2177  0.2227  0.2227

  free energy =  -0.197195333442E+04  energy without entropy=  -0.197215996943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4210: real time    0.1106
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time   88.4056: real time   22.4273
       DOS:  cpu time    0.0185: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   89.1719: real time   22.6246

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.6099237E-04  (-0.4099106E-04)
 number of electron    3071.9999470 magnetization 
 augmentation part      927.7872426 magnetization 

  free energy =  -0.197195327342E+04  energy without entropy=  -0.197216020882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6008: real time    0.4002
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.6408: real time    2.1609
    FORCOR:  cpu time    1.0587: real time    0.2659
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1293: real time    0.0324
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.95327342 eV

  energy  without entropy=    -1972.16020882  energy(sigma->0) =    -1972.02225189
 
 d Force = 0.6756883E-01[-0.460E-01, 0.181E+00]  d Energy = 0.6852876E-01-0.960E-03
 d Force = 0.1515109E+02[ 0.559E+01, 0.247E+02]  d Ewald  = 0.1515182E+02-0.738E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0647: real time    0.2752


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0145: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.953273  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.584073 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4843: real time   10.9405
    FEWALD:  cpu time    0.1490: real time    0.0378
    ORTHCH:  cpu time   13.9993: real time    3.5009
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  673.3709: real time  171.4140


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3605: real time    0.3422
    SETDIJ:  cpu time    0.7944: real time    0.2011
     EDDAV:  cpu time  126.2404: real time   31.9561
       DOS:  cpu time    0.4013: real time    0.1161
    CHARGE:  cpu time    1.5642: real time    0.3934
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  130.4107: real time   33.0214

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4553758E-01  (-0.2219976E-01)
 number of electron    3071.9999956 magnetization 
 augmentation part      927.8079905 magnetization 

  free energy =  -0.197199887199E+04  energy without entropy=  -0.197221185614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4194: real time    0.1098
    SETDIJ:  cpu time    0.3354: real time    0.0848
     EDDAV:  cpu time  125.3492: real time   31.6690
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6139: real time    0.4035
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  127.8727: real time   32.3060

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2259902E-01  (-0.2304706E-01)
 number of electron    3071.9999956 magnetization 
 augmentation part      927.8022550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4156
  1.2042  1.1172  1.1172  0.9091  0.9091  0.8410  0.8410  0.6975  0.5636  0.5636
  0.5932  0.5932  0.4875  0.3830  0.3830  0.3963  0.0916  0.0967  0.1007  0.1058
  0.2787  0.2787  0.1576  0.1576  0.2605  0.2605  0.1757  0.2524  0.2412  0.2412
  0.1939  0.1997  0.1997  0.2314  0.2176  0.2176  0.2214  0.2125  0.2153

  free energy =  -0.197202147101E+04  energy without entropy=  -0.197223500731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4346: real time    0.1179
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  131.4773: real time   33.2037
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6156: real time    0.4062
    MIXING:  cpu time    0.1445: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time  134.0124: real time   33.8500

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.9003025E-04  (-0.7977865E-03)
 number of electron    3071.9999956 magnetization 
 augmentation part      927.8045347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4095
  1.1371  1.1371  0.9806  0.9806  0.7242  0.7242  0.7120  0.6748  0.6748  0.6038
  0.6038  0.4273  0.3730  0.3144  0.3144  0.0944  0.0993  0.1095  0.1174  0.2759
  0.2759  0.1668  0.1741  0.2363  0.2363  0.2468  0.1870  0.2389  0.1965  0.2010
  0.2219  0.2219  0.2245  0.2132  0.2114

  free energy =  -0.197202138098E+04  energy without entropy=  -0.197223436824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4209: real time    0.1089
    SETDIJ:  cpu time    0.3260: real time    0.0817
     EDDAV:  cpu time  121.3456: real time   30.6705
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6055: real time    0.4035
    MIXING:  cpu time    0.1259: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time  123.8414: real time   31.2991

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1754763E-04  (-0.1061991E-03)
 number of electron    3071.9999956 magnetization 
 augmentation part      927.8041271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4087
  1.1355  1.1355  1.0012  1.0012  0.7371  0.7371  0.7233  0.7233  0.6650  0.6007
  0.6007  0.4285  0.3847  0.3157  0.3157  0.0941  0.0992  0.1091  0.1175  0.2927
  0.2683  0.2683  0.1669  0.1669  0.2321  0.2321  0.2419  0.2419  0.1871  0.1971
  0.1971  0.2245  0.2245  0.2175  0.2175  0.2109

  free energy =  -0.197202139853E+04  energy without entropy=  -0.197223457466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3989: real time    0.1061
    SETDIJ:  cpu time    0.3340: real time    0.0814
     EDDAV:  cpu time   82.9162: real time   21.0511
       DOS:  cpu time    0.0162: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   83.6670: real time   21.2428

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3854727E-04  (-0.2790043E-04)
 number of electron    3071.9999956 magnetization 
 augmentation part      927.8041271 magnetization 

  free energy =  -0.197202135998E+04  energy without entropy=  -0.197223442201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5982: real time    0.4014
    FORLOC:  cpu time    0.5848: real time    0.1448
    FORNL :  cpu time    8.6248: real time    2.1568
    FORCOR:  cpu time    1.0468: real time    0.2616
    FORHAR:  cpu time    0.6078: real time    0.1520
    MIXING:  cpu time    0.1258: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.02135998 eV

  energy  without entropy=    -1972.23442201  energy(sigma->0) =    -1972.09238066
 
 d Force = 0.6749071E-01[-0.476E-01, 0.183E+00]  d Energy = 0.6808656E-01-0.596E-03
 d Force = 0.1622445E+02[ 0.659E+01, 0.259E+02]  d Ewald  = 0.1622521E+02-0.769E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0667: real time    0.2754


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0557: real time    0.0221

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.021360  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.652160 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2705: real time   10.9551
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.0286: real time    3.5135
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  666.9976: real time  169.9371


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7100: real time    0.1792
    SETDIJ:  cpu time    1.3716: real time    0.3470
     EDDAV:  cpu time  127.6005: real time   32.2425
       DOS:  cpu time    0.5406: real time    0.1352
    CHARGE:  cpu time    1.6596: real time    0.4177
    MIXING:  cpu time    0.0476: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  131.9425: real time   33.3351

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4364097E-01  (-0.2046439E-01)
 number of electron    3072.0000630 magnetization 
 augmentation part      927.8258257 magnetization 

  free energy =  -0.197206503949E+04  energy without entropy=  -0.197228332687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4593: real time    0.1206
    SETDIJ:  cpu time    0.3274: real time    0.0819
     EDDAV:  cpu time  125.5081: real time   31.7136
       DOS:  cpu time    0.0177: real time    0.0046
    CHARGE:  cpu time    1.6279: real time    0.4069
    MIXING:  cpu time    0.1348: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  128.0649: real time   32.3601

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2198719E-01  (-0.2214800E-01)
 number of electron    3072.0000630 magnetization 
 augmentation part      927.8206453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4162
  1.1243  1.1243  1.0675  1.0675  0.8080  0.8080  0.7542  0.6809  0.6220  0.6220
  0.6034  0.6034  0.4210  0.4210  0.3976  0.0945  0.0982  0.1038  0.1181  0.2830
  0.2830  0.2880  0.1657  0.1698  0.2505  0.2505  0.2266  0.2266  0.2422  0.1893
  0.1941  0.2004  0.2004  0.2267  0.2233  0.2233  0.2159  0.2159

  free energy =  -0.197208702668E+04  energy without entropy=  -0.197230556586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4184: real time    0.1096
    SETDIJ:  cpu time    0.3268: real time    0.0820
     EDDAV:  cpu time  123.1574: real time   31.1301
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6225: real time    0.4057
    MIXING:  cpu time    0.1368: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  125.6795: real time   31.7661

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4653742E-03  (-0.9096682E-03)
 number of electron    3072.0000630 magnetization 
 augmentation part      927.8200093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4236
  1.0913  1.0913  1.1272  1.1272  0.9938  0.8181  0.8181  0.6699  0.6176  0.6176
  0.6124  0.6124  0.4776  0.4776  0.3952  0.0941  0.0975  0.1054  0.1180  0.3153
  0.2895  0.2895  0.2608  0.2608  0.1615  0.2327  0.2327  0.1706  0.2428  0.1869
  0.2273  0.2273  0.2253  0.1965  0.1999  0.1999  0.2148  0.2148  0.2081

  free energy =  -0.197208656131E+04  energy without entropy=  -0.197230453002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4251: real time    0.1154
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time  124.2025: real time   31.3850
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6325: real time    0.4082
    MIXING:  cpu time    0.1404: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time  126.7420: real time   32.0315

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1195009E-04  (-0.1504006E-03)
 number of electron    3072.0000630 magnetization 
 augmentation part      927.8186472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4239
  1.0757  1.0757  1.0724  0.9914  0.9914  0.7855  0.7855  0.5936  0.5936  0.6371
  0.6036  0.4721  0.4721  0.0952  0.0977  0.1244  0.2690  0.2690  0.2787  0.2787
  0.2981  0.2822  0.1614  0.1692  0.1765  0.2446  0.2359  0.2359  0.1923  0.2105
  0.2105  0.2005  0.2056  0.2255  0.2251

  free energy =  -0.197208657326E+04  energy without entropy=  -0.197230464766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4235: real time    0.1104
    SETDIJ:  cpu time    0.3259: real time    0.0814
     EDDAV:  cpu time   94.8040: real time   24.0303
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   95.5728: real time   24.2262

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.3637769E-04  (-0.6098951E-04)
 number of electron    3072.0000630 magnetization 
 augmentation part      927.8186472 magnetization 

  free energy =  -0.197208653688E+04  energy without entropy=  -0.197230434843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6008: real time    0.4002
    FORLOC:  cpu time    0.5498: real time    0.1375
    FORNL :  cpu time    8.6082: real time    2.1528
    FORCOR:  cpu time    1.0548: real time    0.2642
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1226: real time    0.0307
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.08653688 eV

  energy  without entropy=    -1972.30434843  energy(sigma->0) =    -1972.15914073
 
 d Force = 0.6478102E-01[-0.498E-01, 0.179E+00]  d Energy = 0.6517690E-01-0.396E-03
 d Force = 0.1694456E+02[ 0.723E+01, 0.267E+02]  d Ewald  = 0.1694533E+02-0.770E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0689: real time    0.2774


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0366: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.086537  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.717337 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4722: real time   10.9113
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.0936: real time    3.5252
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  675.2629: real time  171.8520


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8323: real time    0.2098
    SETDIJ:  cpu time    1.1392: real time    0.2851
     EDDAV:  cpu time  127.4175: real time   32.1908
       DOS:  cpu time    0.4211: real time    0.1361
    CHARGE:  cpu time    1.5683: real time    0.3947
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  131.4279: real time   33.2288

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.3954998E-01  (-0.1967183E-01)
 number of electron    3072.0001147 magnetization 
 augmentation part      927.8308944 magnetization 

  free energy =  -0.197212612324E+04  energy without entropy=  -0.197234884018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4698: real time    0.1239
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  125.3243: real time   31.6669
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6251: real time    0.4067
    MIXING:  cpu time    0.1292: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  127.8921: real time   32.3159

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2372515E-01  (-0.2236820E-01)
 number of electron    3072.0001147 magnetization 
 augmentation part      927.8278068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4276
  1.2352  1.1414  1.1414  0.9926  0.9926  0.8313  0.8313  0.5314  0.5314  0.6352
  0.6030  0.6030  0.5071  0.3610  0.3610  0.0895  0.1010  0.1230  0.2736  0.2736
  0.2871  0.2871  0.1384  0.1532  0.1684  0.2320  0.2320  0.2463  0.2396  0.1901
  0.2154  0.2154  0.1962  0.2002  0.2087  0.2256  0.2260

  free energy =  -0.197214984839E+04  energy without entropy=  -0.197237007973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4057: real time    0.1063
    SETDIJ:  cpu time    0.3330: real time    0.0837
     EDDAV:  cpu time  125.3914: real time   31.6849
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6288: real time    0.4075
    MIXING:  cpu time    0.1346: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  127.9108: real time   32.3205

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3226243E-02  (-0.2520731E-02)
 number of electron    3072.0001147 magnetization 
 augmentation part      927.8270608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4273
  1.2543  1.1390  1.1390  0.9943  0.9943  0.7938  0.7938  0.6630  0.6630  0.5478
  0.5478  0.5712  0.5712  0.4423  0.3823  0.0849  0.1006  0.1214  0.1214  0.2733
  0.2733  0.2801  0.2801  0.1542  0.2795  0.1694  0.1905  0.1905  0.2471  0.2285
  0.2285  0.2052  0.2052  0.2109  0.2181  0.2181  0.2324  0.2253

  free energy =  -0.197214662215E+04  energy without entropy=  -0.197236845435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4555: real time    0.1237
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time  133.0487: real time   33.5966
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1369: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  135.6074: real time   34.2466

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.2190622E-04  (-0.3130173E-03)
 number of electron    3072.0001147 magnetization 
 augmentation part      927.8255248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4305
  1.3390  1.1330  1.1330  1.0486  1.0486  0.7942  0.7942  0.7039  0.7039  0.5374
  0.5374  0.5856  0.5856  0.5033  0.0818  0.3419  0.1006  0.1147  0.1218  0.2785
  0.2785  0.2949  0.2949  0.1535  0.2714  0.1671  0.2475  0.2475  0.2139  0.2139
  0.1909  0.1932  0.2016  0.2075  0.2172  0.2172  0.2367  0.2317  0.2242

  free energy =  -0.197214664405E+04  energy without entropy=  -0.197236825457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4085: real time    0.1063
    SETDIJ:  cpu time    0.3348: real time    0.0847
     EDDAV:  cpu time  104.8825: real time   26.5529
       DOS:  cpu time    0.0182: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time  105.6442: real time   26.7486

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.3583712E-04  (-0.5911633E-04)
 number of electron    3072.0001147 magnetization 
 augmentation part      927.8255248 magnetization 

  free energy =  -0.197214660822E+04  energy without entropy=  -0.197236823413E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6083: real time    0.4021
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6482: real time    2.1623
    FORCOR:  cpu time    1.0445: real time    0.2614
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1442: real time    0.0362
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.14660822 eV

  energy  without entropy=    -1972.36823413  energy(sigma->0) =    -1972.22048352
 
 d Force = 0.6000452E-01[-0.558E-01, 0.176E+00]  d Energy = 0.6007133E-01-0.668E-04
 d Force = 0.1731525E+02[ 0.753E+01, 0.271E+02]  d Ewald  = 0.1731593E+02-0.678E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0922: real time    0.2833


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0342: real time    0.0133

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.146608  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.777408 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2936: real time   11.0131
    FEWALD:  cpu time    0.1525: real time    0.0388
    ORTHCH:  cpu time   14.0887: real time    3.5229
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  695.7201: real time  177.1372


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0433: real time    0.2626
    SETDIJ:  cpu time    1.1633: real time    0.2913
     EDDAV:  cpu time  131.2445: real time   33.1539
       DOS:  cpu time    0.7743: real time    0.2394
    CHARGE:  cpu time    1.5563: real time    0.3915
    MIXING:  cpu time    0.0454: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  135.8292: real time   34.3506

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.3058009E-01  (-0.2184948E-01)
 number of electron    3072.0001478 magnetization 
 augmentation part      927.8277173 magnetization 

  free energy =  -0.197217722415E+04  energy without entropy=  -0.197240055479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4190: real time    0.1097
    SETDIJ:  cpu time    0.3285: real time    0.0822
     EDDAV:  cpu time  127.1740: real time   32.1311
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6394: real time    0.4099
    MIXING:  cpu time    0.1254: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  129.7043: real time   32.7690

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2263173E-01  (-0.2281640E-01)
 number of electron    3072.0001478 magnetization 
 augmentation part      927.8252519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4215
  1.2953  1.1402  1.1402  0.9079  0.9079  0.8349  0.8349  0.6454  0.6006  0.6006
  0.4910  0.3796  0.3796  0.3751  0.0855  0.3057  0.3057  0.1137  0.1232  0.3022
  0.2825  0.1563  0.1598  0.2381  0.2381  0.2492  0.2404  0.1806  0.2251  0.2251
  0.2165  0.1896  0.2040  0.2040  0.2018  0.1933

  free energy =  -0.197219985587E+04  energy without entropy=  -0.197242279733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4198: real time    0.1116
    SETDIJ:  cpu time    0.3310: real time    0.0834
     EDDAV:  cpu time  124.9986: real time   31.5812
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6246: real time    0.4062
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  127.5201: real time   32.2192

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1221925E-02  (-0.1472204E-02)
 number of electron    3072.0001478 magnetization 
 augmentation part      927.8316292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4255
  1.2964  1.1814  1.1814  0.9323  0.9323  0.8474  0.8474  0.6690  0.6690  0.5602
  0.5602  0.3784  0.3784  0.0854  0.3752  0.2957  0.2957  0.3229  0.3229  0.1133
  0.1226  0.2689  0.2654  0.1546  0.1602  0.1659  0.2376  0.2376  0.1817  0.2402
  0.1892  0.2241  0.2241  0.2186  0.2032  0.2032  0.2015

  free energy =  -0.197219863395E+04  energy without entropy=  -0.197242277934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4160: real time    0.1090
    SETDIJ:  cpu time    0.3299: real time    0.0828
     EDDAV:  cpu time  135.6200: real time   34.2422
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6219: real time    0.4067
    MIXING:  cpu time    0.1284: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  138.1317: real time   34.8777

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.5543401E-04  (-0.2099342E-03)
 number of electron    3072.0001478 magnetization 
 augmentation part      927.8318985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4249
  1.2936  1.2012  1.2012  0.9384  0.9384  0.8761  0.8761  0.6866  0.6866  0.5899
  0.5072  0.3826  0.3826  0.0812  0.3797  0.3518  0.3518  0.2915  0.2915  0.1120
  0.1228  0.1479  0.1617  0.1617  0.2699  0.2646  0.1832  0.1832  0.2326  0.2326
  0.2467  0.2017  0.2069  0.2069  0.2316  0.2316  0.2184  0.2236

  free energy =  -0.197219868938E+04  energy without entropy=  -0.197242278364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4252: real time    0.1112
    SETDIJ:  cpu time    0.3295: real time    0.0828
     EDDAV:  cpu time   93.2589: real time   23.6445
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   94.0324: real time   23.8428

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.3662938E-04  (-0.4232559E-04)
 number of electron    3072.0001478 magnetization 
 augmentation part      927.8318985 magnetization 

  free energy =  -0.197219865275E+04  energy without entropy=  -0.197242276054E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6034: real time    0.4011
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6238: real time    2.1562
    FORCOR:  cpu time    1.0483: real time    0.2629
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1347: real time    0.0337
    OFIELD:  cpu time    0.0027: real time    0.0008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.19865275 eV

  energy  without entropy=    -1972.42276054  energy(sigma->0) =    -1972.27335535
 
 d Force = 0.5239754E-01[-0.636E-01, 0.168E+00]  d Energy = 0.5204454E-01 0.353E-03
 d Force = 0.1732076E+02[ 0.746E+01, 0.272E+02]  d Ewald  = 0.1732134E+02-0.576E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0908: real time    0.2831


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0648: real time    0.0219

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.198653  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.829453 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2682: real time   10.9296
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.9560: real time    3.4904
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  692.1398: real time  176.1802


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2166: real time    0.3063
    SETDIJ:  cpu time    1.2218: real time    0.3056
     EDDAV:  cpu time  138.1568: real time   34.9083
       DOS:  cpu time    0.4704: real time    0.1177
    CHARGE:  cpu time    1.7530: real time    0.4383
    MIXING:  cpu time    0.0483: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  142.8694: real time   36.0889

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.2061939E-01  (-0.2307717E-01)
 number of electron    3072.0001472 magnetization 
 augmentation part      927.8392222 magnetization 

  free energy =  -0.197221930877E+04  energy without entropy=  -0.197244476382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4115: real time    0.1110
    SETDIJ:  cpu time    0.3273: real time    0.0822
     EDDAV:  cpu time  126.9695: real time   32.0791
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6172: real time    0.4050
    MIXING:  cpu time    0.1504: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.4937: real time   32.7194

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2266028E-01  (-0.2272585E-01)
 number of electron    3072.0001471 magnetization 
 augmentation part      927.8440891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4281
  1.4997  1.1561  1.0388  1.0388  1.0320  0.7271  0.7271  0.6526  0.6526  0.5366
  0.4540  0.3519  0.3519  0.3710  0.3149  0.3149  0.1022  0.1105  0.1478  0.1478
  0.1645  0.1645  0.2483  0.2483  0.2594  0.2483  0.2437  0.1867  0.2240  0.2240
  0.1994  0.2134  0.2134  0.2083  0.2083

  free energy =  -0.197224196906E+04  energy without entropy=  -0.197246770130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4208: real time    0.1101
    SETDIJ:  cpu time    0.3323: real time    0.0838
     EDDAV:  cpu time  132.0150: real time   33.3395
       DOS:  cpu time    0.0186: real time    0.0048
    CHARGE:  cpu time    1.6332: real time    0.4084
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  134.5450: real time   33.9779

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.3476894E-03  (-0.1078382E-02)
 number of electron    3072.0001471 magnetization 
 augmentation part      927.8485461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4276
  1.5003  1.1674  1.0582  1.0582  1.0111  0.7669  0.7669  0.6654  0.6654  0.5379
  0.4745  0.3462  0.3462  0.3759  0.3339  0.3112  0.3112  0.1020  0.1143  0.1143
  0.1448  0.1555  0.2531  0.2531  0.2575  0.1674  0.2427  0.1865  0.2290  0.2260
  0.2196  0.2196  0.2075  0.2075  0.1970  0.2011

  free energy =  -0.197224162137E+04  energy without entropy=  -0.197246718937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4290: real time    0.1128
    SETDIJ:  cpu time    0.3262: real time    0.0816
     EDDAV:  cpu time  128.6759: real time   32.5046
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6147: real time    0.4038
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  131.1897: real time   33.1388

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.7544382E-04  (-0.2179484E-03)
 number of electron    3072.0001471 magnetization 
 augmentation part      927.8468092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4282
  1.5090  1.0970  1.0970  1.1806  1.0806  0.7707  0.7707  0.6724  0.6724  0.5129
  0.5129  0.4367  0.3362  0.3362  0.3702  0.3132  0.3132  0.1032  0.1032  0.1175
  0.1407  0.1431  0.2525  0.2525  0.2573  0.1654  0.2420  0.2298  0.2298  0.2193
  0.2193  0.1849  0.1891  0.1966  0.2067  0.2067  0.2014

  free energy =  -0.197224154592E+04  energy without entropy=  -0.197246641418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4125: real time    0.1076
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time   89.6959: real time   22.7466
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   90.4510: real time   22.9400

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.7914478E-04  (-0.6415414E-04)
 number of electron    3072.0001471 magnetization 
 augmentation part      927.8468092 magnetization 

  free energy =  -0.197224146678E+04  energy without entropy=  -0.197246677063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6136: real time    0.4034
    FORLOC:  cpu time    0.5498: real time    0.1374
    FORNL :  cpu time    8.6272: real time    2.1572
    FORCOR:  cpu time    1.0506: real time    0.2634
    FORHAR:  cpu time    0.6060: real time    0.1515
    MIXING:  cpu time    0.1305: real time    0.0326
    OFIELD:  cpu time    0.0014: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.24146678 eV

  energy  without entropy=    -1972.46677063  energy(sigma->0) =    -1972.31656806
 
 d Force = 0.4270628E-01[-0.740E-01, 0.159E+00]  d Energy = 0.4281403E-01-0.108E-03
 d Force = 0.1698811E+02[ 0.706E+01, 0.269E+02]  d Ewald  = 0.1698853E+02-0.419E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0770: real time    0.2793


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0146: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.241467  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.872267 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4643: real time   10.9649
    FEWALD:  cpu time    0.1496: real time    0.0379
    ORTHCH:  cpu time   14.1032: real time    3.5281
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  695.4819: real time  176.9756


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7308: real time    0.1847
    SETDIJ:  cpu time    0.9549: real time    0.2411
     EDDAV:  cpu time  134.9158: real time   34.1166
       DOS:  cpu time    0.5276: real time    0.1314
    CHARGE:  cpu time    1.7897: real time    0.4475
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  138.9695: real time   35.1340

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.8722569E-02  (-0.2346874E-01)
 number of electron    3072.0000944 magnetization 
 augmentation part      927.8711729 magnetization 

  free energy =  -0.197225026849E+04  energy without entropy=  -0.197247567091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4102: real time    0.1104
    SETDIJ:  cpu time    0.3275: real time    0.0822
     EDDAV:  cpu time  127.0576: real time   32.1035
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6191: real time    0.4078
    MIXING:  cpu time    0.1414: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.5705: real time   32.7416

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2405056E-01  (-0.2408962E-01)
 number of electron    3072.0000944 magnetization 
 augmentation part      927.8640055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4225
  1.5060  1.2193  1.1430  1.1430  1.0709  0.7830  0.7830  0.6631  0.6631  0.5279
  0.5279  0.4067  0.4067  0.3220  0.3220  0.3291  0.3291  0.0954  0.1070  0.1070
  0.1371  0.1507  0.2593  0.2593  0.2630  0.1687  0.1687  0.2390  0.2390  0.2405
  0.2405  0.1870  0.2216  0.2216  0.2085  0.2085  0.2125  0.2007  0.1943

  free energy =  -0.197227431905E+04  energy without entropy=  -0.197249873804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4268: real time    0.1115
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  124.3440: real time   31.4209
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6225: real time    0.4057
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  126.8899: real time   32.0619

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5594472E-03  (-0.1089737E-02)
 number of electron    3072.0000944 magnetization 
 augmentation part      927.8621910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4171
  1.5147  1.2432  1.0751  1.0751  0.8131  0.8131  0.6008  0.6008  0.6189  0.6189
  0.3386  0.3386  0.3971  0.3009  0.3009  0.0941  0.1073  0.1163  0.1306  0.2746
  0.2746  0.1515  0.2597  0.2597  0.1674  0.2357  0.2357  0.2345  0.1805  0.1895
  0.2180  0.2127  0.1992  0.2038  0.2038

  free energy =  -0.197227375960E+04  energy without entropy=  -0.197249899235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4184: real time    0.1096
    SETDIJ:  cpu time    0.3301: real time    0.0832
     EDDAV:  cpu time  131.6288: real time   33.2498
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6390: real time    0.4099
    MIXING:  cpu time    0.1231: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  134.1563: real time   33.8876

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.7843965E-04  (-0.1720002E-03)
 number of electron    3072.0000944 magnetization 
 augmentation part      927.8615726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4161
  1.5171  1.2434  1.0726  1.0726  0.8363  0.8363  0.7252  0.5932  0.5932  0.6190
  0.3432  0.3432  0.4103  0.3164  0.3164  0.0938  0.1071  0.1221  0.1221  0.2759
  0.2759  0.1459  0.2558  0.2558  0.2397  0.2397  0.1623  0.1701  0.2286  0.2286
  0.1863  0.2038  0.2038  0.1994  0.2118  0.2120

  free energy =  -0.197227383804E+04  energy without entropy=  -0.197249881823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4124: real time    0.1080
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time   90.8326: real time   23.0331
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   91.5901: real time   23.2276

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8108286E-04  (-0.4941848E-04)
 number of electron    3072.0000944 magnetization 
 augmentation part      927.8615726 magnetization 

  free energy =  -0.197227375696E+04  energy without entropy=  -0.197249883212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6036: real time    0.4010
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6672: real time    2.1688
    FORCOR:  cpu time    1.0489: real time    0.2618
    FORHAR:  cpu time    0.5960: real time    0.1518
    MIXING:  cpu time    0.1266: real time    0.0307
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.27375696 eV

  energy  without entropy=    -1972.49883212  energy(sigma->0) =    -1972.34878201
 
 d Force = 0.3152632E-01[-0.851E-01, 0.148E+00]  d Energy = 0.3229018E-01-0.764E-03
 d Force = 0.1634535E+02[ 0.635E+01, 0.263E+02]  d Ewald  = 0.1634559E+02-0.239E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1042: real time    0.2853


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0192: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.273757  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.904557 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2955: real time   10.9689
    FEWALD:  cpu time    0.1503: real time    0.0381
    ORTHCH:  cpu time   14.0772: real time    3.5210
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  688.3067: real time  175.2667


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2368: real time    0.3125
    SETDIJ:  cpu time    1.0381: real time    0.2604
     EDDAV:  cpu time  128.0131: real time   32.3344
       DOS:  cpu time    0.6255: real time    0.1565
    CHARGE:  cpu time    1.5789: real time    0.3948
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  132.5415: real time   33.4710

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1952620E-02  (-0.1860862E-01)
 number of electron    3072.0000186 magnetization 
 augmentation part      927.8767621 magnetization 

  free energy =  -0.197227579066E+04  energy without entropy=  -0.197249923630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4443: real time    0.1176
    SETDIJ:  cpu time    0.3367: real time    0.0850
     EDDAV:  cpu time  127.1529: real time   32.1278
       DOS:  cpu time    0.0167: real time    0.0043
    CHARGE:  cpu time    1.6220: real time    0.4055
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  129.7064: real time   32.7737

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2004620E-01  (-0.2021587E-01)
 number of electron    3072.0000186 magnetization 
 augmentation part      927.8746368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4225
  1.5377  1.2464  1.0921  1.0921  0.8865  0.8865  0.7151  0.7151  0.7244  0.6248
  0.5551  0.3143  0.3143  0.3674  0.0856  0.2844  0.2844  0.3250  0.1071  0.1146
  0.1251  0.1458  0.2777  0.1632  0.2614  0.1747  0.2418  0.2418  0.2369  0.2328
  0.2328  0.2271  0.1874  0.2067  0.2067  0.2007  0.2104  0.2104

  free energy =  -0.197229583686E+04  energy without entropy=  -0.197251890161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4122: real time    0.1081
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  123.6238: real time   31.2418
       DOS:  cpu time    0.0177: real time    0.0046
    CHARGE:  cpu time    1.6346: real time    0.4087
    MIXING:  cpu time    0.1372: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  126.1527: real time   31.8794

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1581910E-03  (-0.6418727E-03)
 number of electron    3072.0000186 magnetization 
 augmentation part      927.8734444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4249
  1.5399  1.2573  1.1085  1.1085  0.8792  0.8792  0.7295  0.7295  0.7333  0.6251
  0.5440  0.3398  0.3398  0.4300  0.3717  0.3475  0.0848  0.2927  0.2927  0.1059
  0.1155  0.1238  0.1400  0.2638  0.1671  0.1671  0.2456  0.2456  0.2374  0.2374
  0.2366  0.2287  0.1851  0.2180  0.2027  0.2027  0.2023  0.2023  0.2095

  free energy =  -0.197229567867E+04  energy without entropy=  -0.197251939959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1067
    SETDIJ:  cpu time    0.3292: real time    0.0827
     EDDAV:  cpu time  119.1586: real time   30.1217
       DOS:  cpu time    0.0175: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  119.9064: real time   30.3156

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.2615916E-04  (-0.9770074E-04)
 number of electron    3072.0000186 magnetization 
 augmentation part      927.8734444 magnetization 

  free energy =  -0.197229570483E+04  energy without entropy=  -0.197251905782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6021: real time    0.4005
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6292: real time    2.1584
    FORCOR:  cpu time    1.0492: real time    0.2623
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1470: real time    0.0368
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.29570483 eV

  energy  without entropy=    -1972.51905782  energy(sigma->0) =    -1972.37015583
 
 d Force = 0.2028301E-01[-0.959E-01, 0.136E+00]  d Energy = 0.2194787E-01-0.166E-02
 d Force = 0.1541619E+02[ 0.536E+01, 0.255E+02]  d Ewald  = 0.1541622E+02-0.279E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0765: real time    0.2791


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0502: real time    0.0171

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.295705  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.926505 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.6360: real time   10.9471
    FEWALD:  cpu time    0.1546: real time    0.0396
    ORTHCH:  cpu time   13.6902: real time    3.4251
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  575.4511: real time  146.5431


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3815: real time    0.0972
    SETDIJ:  cpu time    0.7431: real time    0.1867
     EDDAV:  cpu time  131.2760: real time   33.1651
       DOS:  cpu time    0.4679: real time    0.1876
    CHARGE:  cpu time    1.5611: real time    0.3926
    MIXING:  cpu time    0.0446: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  134.4766: real time   34.0410

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.7550921E-02  (-0.1891880E-01)
 number of electron    3071.9999666 magnetization 
 augmentation part      927.8875177 magnetization 

  free energy =  -0.197228812775E+04  energy without entropy=  -0.197250914625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4016: real time    0.1076
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  125.7677: real time   31.7800
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6220: real time    0.4056
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.2589: real time   32.4103

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2055085E-01  (-0.2031234E-01)
 number of electron    3071.9999665 magnetization 
 augmentation part      927.8882804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  1.3729  1.0591  1.0591  1.0177  0.8143  0.8143  0.7268  0.7268  0.7018  0.4631
  0.3869  0.3869  0.3364  0.3364  0.0888  0.1012  0.1116  0.1272  0.3044  0.3044
  0.2978  0.1435  0.1697  0.1697  0.2373  0.2373  0.2453  0.2453  0.1991  0.1991
  0.1999  0.2135  0.2135  0.2238  0.2206  0.2088

  free energy =  -0.197230867860E+04  energy without entropy=  -0.197252819566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4160: real time    0.1106
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  125.0943: real time   31.6054
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6281: real time    0.4071
    MIXING:  cpu time    0.1268: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time  127.6162: real time   32.2432

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1006456E-02  (-0.1248860E-02)
 number of electron    3071.9999666 magnetization 
 augmentation part      927.8888349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4141
  1.3326  1.0484  1.0484  1.0692  0.9258  0.9258  0.6947  0.6947  0.7040  0.5639
  0.5639  0.4633  0.3047  0.3047  0.3403  0.0869  0.3127  0.0977  0.1090  0.1227
  0.1443  0.2739  0.2448  0.2448  0.1669  0.1708  0.2437  0.2437  0.1855  0.2148
  0.2148  0.2215  0.2215  0.2008  0.2038  0.2038  0.2089

  free energy =  -0.197230767214E+04  energy without entropy=  -0.197252839121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4769: real time    0.1250
    SETDIJ:  cpu time    0.3254: real time    0.0814
     EDDAV:  cpu time  132.9851: real time   33.5823
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6216: real time    0.4058
    MIXING:  cpu time    0.1320: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  135.5528: real time   34.2302

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.6022607E-04  (-0.1957091E-03)
 number of electron    3071.9999666 magnetization 
 augmentation part      927.8904680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4151
  1.2250  1.2250  1.1075  1.1075  0.9296  0.9296  0.7111  0.6936  0.6936  0.5991
  0.5991  0.4641  0.3120  0.3120  0.3412  0.0876  0.0982  0.1063  0.3072  0.1221
  0.1425  0.2744  0.2474  0.2474  0.1660  0.1660  0.1735  0.2437  0.2437  0.2132
  0.2132  0.2226  0.2226  0.2008  0.2008  0.2072  0.2072  0.2099

  free energy =  -0.197230773237E+04  energy without entropy=  -0.197252812254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4150: real time    0.1109
    SETDIJ:  cpu time    0.3450: real time    0.0850
     EDDAV:  cpu time   87.8776: real time   22.2941
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   88.6536: real time   22.4940

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.7373292E-04  (-0.4683394E-04)
 number of electron    3071.9999666 magnetization 
 augmentation part      927.8904680 magnetization 

  free energy =  -0.197230765864E+04  energy without entropy=  -0.197252809145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6186: real time    0.4047
    FORLOC:  cpu time    0.5516: real time    0.1380
    FORNL :  cpu time    8.7031: real time    2.1769
    FORCOR:  cpu time    1.0525: real time    0.2638
    FORHAR:  cpu time    0.6073: real time    0.1522
    MIXING:  cpu time    0.1287: real time    0.0327
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.30765864 eV

  energy  without entropy=    -1972.52809145  energy(sigma->0) =    -1972.38113624
 
 d Force = 0.1027088E-01[-0.105E+00, 0.125E+00]  d Energy = 0.1195381E-01-0.168E-02
 d Force = 0.1424602E+02[ 0.414E+01, 0.244E+02]  d Ewald  = 0.1424593E+02 0.919E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0916: real time    0.2824


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0180: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.307659  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.938458 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4234: real time   10.9712
    FEWALD:  cpu time    0.1500: real time    0.0380
    ORTHCH:  cpu time   13.6662: real time    3.4176
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  681.1026: real time  173.4496


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6847: real time    0.1730
    SETDIJ:  cpu time    1.2590: real time    0.3150
     EDDAV:  cpu time  123.6490: real time   31.3262
       DOS:  cpu time    0.0186: real time    0.0048
    CHARGE:  cpu time    1.5466: real time    0.3877
    MIXING:  cpu time    0.0478: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  127.2062: real time   32.2193

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1806527E-01  (-0.1844311E-01)
 number of electron    3071.9999490 magnetization 
 augmentation part      927.9105817 magnetization 

  free energy =  -0.197228966710E+04  energy without entropy=  -0.197250498722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4224: real time    0.1132
    SETDIJ:  cpu time    0.3287: real time    0.0823
     EDDAV:  cpu time  125.3904: real time   31.6838
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6320: real time    0.4081
    MIXING:  cpu time    0.1505: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  127.9431: real time   32.3293

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2008862E-01  (-0.2048110E-01)
 number of electron    3071.9999490 magnetization 
 augmentation part      927.9025537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4010
  1.0476  1.0476  1.0870  1.0870  0.8713  0.8713  0.7627  0.7627  0.5545  0.5545
  0.3774  0.2911  0.2911  0.0900  0.3083  0.1051  0.1206  0.2619  0.2619  0.1459
  0.1459  0.1454  0.2639  0.1708  0.2363  0.2363  0.1805  0.1994  0.2043  0.2098
  0.2175  0.2175  0.2414  0.2346  0.2310

  free energy =  -0.197230975572E+04  energy without entropy=  -0.197252569682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4084: real time    0.1067
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  119.7894: real time   30.2811
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6190: real time    0.4045
    MIXING:  cpu time    0.1238: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  122.2834: real time   30.9093

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.5737424E-04  (-0.6340865E-03)
 number of electron    3071.9999490 magnetization 
 augmentation part      927.9037304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  1.0509  1.0509  1.0888  1.0888  0.8438  0.8438  0.8628  0.8628  0.5470  0.5470
  0.5151  0.3576  0.0913  0.2862  0.2862  0.1049  0.1186  0.1439  0.1439  0.1462
  0.2548  0.2548  0.2704  0.1708  0.2390  0.2390  0.2494  0.1819  0.2384  0.2314
  0.1957  0.2026  0.2084  0.2084  0.2207  0.2207

  free energy =  -0.197230969835E+04  energy without entropy=  -0.197252507513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4342: real time    0.1134
    SETDIJ:  cpu time    0.3296: real time    0.0828
     EDDAV:  cpu time  118.8978: real time   30.0622
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6328: real time    0.4083
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  121.4397: real time   30.7033

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2526486E-04  (-0.1079811E-03)
 number of electron    3071.9999490 magnetization 
 augmentation part      927.9031671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4073
  1.0624  1.0624  1.0784  1.0784  0.9357  0.9357  0.8739  0.8739  0.5536  0.5536
  0.5267  0.3622  0.2867  0.2867  0.0891  0.1049  0.2930  0.1219  0.1264  0.2590
  0.2590  0.2650  0.2650  0.1480  0.1516  0.2289  0.2289  0.1717  0.1717  0.2382
  0.2294  0.2185  0.2185  0.1906  0.2098  0.2098  0.2008

  free energy =  -0.197230967308E+04  energy without entropy=  -0.197252541985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4103: real time    0.1073
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   80.5746: real time   20.4702
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   81.3279: real time   20.6635

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3774860E-04  (-0.2623849E-04)
 number of electron    3071.9999490 magnetization 
 augmentation part      927.9031671 magnetization 

  free energy =  -0.197230963533E+04  energy without entropy=  -0.197252520753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6073: real time    0.4020
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6493: real time    2.1633
    FORCOR:  cpu time    1.0571: real time    0.2647
    FORHAR:  cpu time    0.6061: real time    0.1518
    MIXING:  cpu time    0.1276: real time    0.0316
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.30963533 eV

  energy  without entropy=    -1972.52520753  energy(sigma->0) =    -1972.38149273
 
 d Force = 0.1158635E-02[-0.114E+00, 0.116E+00]  d Energy = 0.1976699E-02-0.818E-03
 d Force = 0.1284456E+02[ 0.269E+01, 0.230E+02]  d Ewald  = 0.1284444E+02 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0841: real time    0.2822


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0225: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.309635  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.940435 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.2134: real time   10.8949
    FEWALD:  cpu time    0.1513: real time    0.0384
    ORTHCH:  cpu time   14.0404: real time    3.5111
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  647.1313: real time  164.9247


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0956: real time    0.2757
    SETDIJ:  cpu time    1.0985: real time    0.2756
     EDDAV:  cpu time  123.9740: real time   31.3536
       DOS:  cpu time    0.6232: real time    0.1560
    CHARGE:  cpu time    1.5775: real time    0.3944
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  128.4191: real time   32.4680

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.2818754E-01  (-0.1953596E-01)
 number of electron    3071.9999430 magnetization 
 augmentation part      927.9148006 magnetization 

  free energy =  -0.197228148554E+04  energy without entropy=  -0.197249079920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4298: real time    0.1130
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  125.3220: real time   31.6731
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6215: real time    0.4054
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  127.8562: real time   32.3125

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2084549E-01  (-0.2131631E-01)
 number of electron    3071.9999430 magnetization 
 augmentation part      927.9138267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4126
  1.1127  1.1127  1.0880  1.0880  1.0069  1.0069  0.8807  0.8807  0.5422  0.5422
  0.5044  0.5044  0.4390  0.2969  0.2969  0.0910  0.1062  0.1062  0.1200  0.2731
  0.2731  0.1450  0.2756  0.1668  0.1668  0.2633  0.1714  0.2423  0.2423  0.2404
  0.1866  0.2218  0.2218  0.2263  0.2190  0.2190  0.2020  0.2020  0.2070

  free energy =  -0.197230233104E+04  energy without entropy=  -0.197251138259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4130: real time    0.1112
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  124.1224: real time   31.3633
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6312: real time    0.4079
    MIXING:  cpu time    0.1485: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  126.6595: real time   32.0058

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1924764E-03  (-0.7447782E-03)
 number of electron    3071.9999430 magnetization 
 augmentation part      927.9171220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4169
  1.1132  1.1132  0.9993  0.9993  0.9599  0.9297  0.9297  0.6813  0.5846  0.5846
  0.5318  0.5318  0.3215  0.0926  0.1000  0.1468  0.1468  0.2524  0.2524  0.2794
  0.1324  0.1463  0.1590  0.2538  0.2538  0.1843  0.1843  0.2423  0.1929  0.2056
  0.2056  0.2256  0.2256  0.2152  0.2152

  free energy =  -0.197230213856E+04  energy without entropy=  -0.197251129623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4373: real time    0.1138
    SETDIJ:  cpu time    0.3316: real time    0.0837
     EDDAV:  cpu time  121.4765: real time   30.6984
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6162: real time    0.4042
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  124.0032: real time   31.3357

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.4301145E-04  (-0.1083171E-03)
 number of electron    3071.9999430 magnetization 
 augmentation part      927.9178509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4151
  1.1074  1.1074  0.9797  0.9797  1.0190  1.0190  0.8620  0.7065  0.5796  0.5796
  0.5360  0.5360  0.0930  0.0930  0.3053  0.3053  0.1238  0.1771  0.1771  0.1378
  0.2781  0.2645  0.2645  0.1608  0.1608  0.2407  0.2407  0.2423  0.1853  0.1928
  0.2253  0.2253  0.2059  0.2059  0.2157  0.2105

  free energy =  -0.197230218157E+04  energy without entropy=  -0.197251140368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4094: real time    0.1066
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time   84.1821: real time   21.3700
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   84.9348: real time   21.5625

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3268401E-04  (-0.3563114E-04)
 number of electron    3071.9999430 magnetization 
 augmentation part      927.9178509 magnetization 

  free energy =  -0.197230214889E+04  energy without entropy=  -0.197251139586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6093: real time    0.4025
    FORLOC:  cpu time    0.5510: real time    0.1373
    FORNL :  cpu time    8.6659: real time    2.1677
    FORCOR:  cpu time    1.0485: real time    0.2622
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1255: real time    0.0314
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.30214889 eV

  energy  without entropy=    -1972.51139586  energy(sigma->0) =    -1972.37189788
 
 d Force =-0.7705392E-02[-0.122E+00, 0.107E+00]  d Energy =-0.7486446E-02-0.219E-03
 d Force = 0.1125689E+02[ 0.107E+01, 0.214E+02]  d Ewald  = 0.1125676E+02 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1157: real time    0.2919


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.302149  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.932949 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.5192: real time   10.9194
    FEWALD:  cpu time    0.1498: real time    0.0380
    ORTHCH:  cpu time   13.6760: real time    3.4217
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  659.2513: real time  167.8506


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3964: real time    0.3504
    SETDIJ:  cpu time    1.1827: real time    0.2958
     EDDAV:  cpu time  126.8215: real time   32.0611
       DOS:  cpu time    0.5114: real time    0.1279
    CHARGE:  cpu time    1.5744: real time    0.3937
    MIXING:  cpu time    0.0466: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  131.5354: real time   33.2413

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.3759185E-01  (-0.1970962E-01)
 number of electron    3071.9999427 magnetization 
 augmentation part      927.9358589 magnetization 

  free energy =  -0.197226458972E+04  energy without entropy=  -0.197246589699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4793: real time    0.1322
    SETDIJ:  cpu time    0.3328: real time    0.0818
     EDDAV:  cpu time  124.1445: real time   31.3684
       DOS:  cpu time    0.0160: real time    0.0042
    CHARGE:  cpu time    1.6341: real time    0.4079
    MIXING:  cpu time    0.1328: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  126.7391: real time   32.0276

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2212346E-01  (-0.2215805E-01)
 number of electron    3071.9999427 magnetization 
 augmentation part      927.9339762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4205
  1.4057  1.0954  1.0954  0.9269  0.9269  0.8761  0.8761  0.7151  0.7151  0.6166
  0.6166  0.4932  0.4932  0.3567  0.0922  0.0977  0.1826  0.1826  0.1293  0.1293
  0.2558  0.2558  0.2796  0.1456  0.1540  0.2635  0.1870  0.1870  0.1950  0.2442
  0.2442  0.2042  0.2109  0.2109  0.2257  0.2257  0.2276  0.2397

  free energy =  -0.197228671318E+04  energy without entropy=  -0.197248900891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4191: real time    0.1117
    SETDIJ:  cpu time    0.3290: real time    0.0826
     EDDAV:  cpu time  125.1421: real time   31.6246
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6112: real time    0.4029
    MIXING:  cpu time    0.1364: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  127.6555: real time   32.2604

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1240441E-02  (-0.1395173E-02)
 number of electron    3071.9999427 magnetization 
 augmentation part      927.9403805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4242
  1.3798  1.0951  1.0951  0.9702  0.9702  0.8761  0.8761  0.7216  0.7216  0.6340
  0.6340  0.4981  0.4981  0.4732  0.3463  0.0921  0.0984  0.1287  0.1287  0.2185
  0.2185  0.1449  0.1558  0.2566  0.2566  0.2679  0.2444  0.2444  0.1752  0.2429
  0.1837  0.1886  0.1974  0.1998  0.2327  0.2232  0.2232  0.2135  0.2178

  free energy =  -0.197228547273E+04  energy without entropy=  -0.197248670209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4184: real time    0.1098
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  134.7079: real time   34.0215
       DOS:  cpu time    0.0184: real time    0.0047
    CHARGE:  cpu time    1.6437: real time    0.4110
    MIXING:  cpu time    0.1484: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  137.2632: real time   34.6659

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.8351251E-04  (-0.2017549E-03)
 number of electron    3071.9999427 magnetization 
 augmentation part      927.9409964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  1.3387  1.0067  1.0067  1.0232  0.8889  0.8889  0.7269  0.7269  0.5658  0.5658
  0.5562  0.3482  0.3166  0.3166  0.1002  0.1002  0.2418  0.2418  0.1340  0.1340
  0.1489  0.1596  0.1672  0.2601  0.2502  0.2502  0.2419  0.1922  0.1922  0.1991
  0.2236  0.2236  0.2117  0.2191  0.2191

  free energy =  -0.197228555625E+04  energy without entropy=  -0.197248677167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4143: real time    0.1081
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  101.7179: real time   25.7562
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  102.4757: real time   25.9503

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.1937681E-04  (-0.9590293E-04)
 number of electron    3071.9999427 magnetization 
 augmentation part      927.9409964 magnetization 

  free energy =  -0.197228553687E+04  energy without entropy=  -0.197248716480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5963: real time    0.3991
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6680: real time    2.1680
    FORCOR:  cpu time    1.0567: real time    0.2649
    FORHAR:  cpu time    0.6086: real time    0.1520
    MIXING:  cpu time    0.1215: real time    0.0304
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.28553687 eV

  energy  without entropy=    -1972.48716480  energy(sigma->0) =    -1972.35274618
 
 d Force =-0.1644648E-01[-0.131E+00, 0.981E-01]  d Energy =-0.1661202E-01 0.166E-03
 d Force = 0.9521361E+01[-0.701E+00, 0.197E+02]  d Ewald  = 0.9521280E+01 0.808E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0958: real time    0.2849


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0412: real time    0.0145

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.285537  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.916337 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.3109: real time   10.9577
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   14.0831: real time    3.5222
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  692.4613: real time  176.2534


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0327: real time    0.2602
    SETDIJ:  cpu time    1.3354: real time    0.3348
     EDDAV:  cpu time  123.8777: real time   31.3487
       DOS:  cpu time    0.5138: real time    0.1279
    CHARGE:  cpu time    1.5874: real time    0.3969
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  128.3949: real time   32.4806

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.4718682E-01  (-0.2003287E-01)
 number of electron    3071.9999560 magnetization 
 augmentation part      927.9720332 magnetization 

  free energy =  -0.197223836943E+04  energy without entropy=  -0.197242998095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1090
    SETDIJ:  cpu time    0.3276: real time    0.0822
     EDDAV:  cpu time  125.2310: real time   31.6443
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6166: real time    0.4042
    MIXING:  cpu time    0.1281: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  127.7293: real time   32.2761

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2218680E-01  (-0.2248973E-01)
 number of electron    3071.9999560 magnetization 
 augmentation part      927.9647239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4118
  1.3523  1.0468  1.0138  1.0138  0.8533  0.8533  0.7525  0.7525  0.6153  0.6153
  0.5053  0.4254  0.4254  0.3402  0.0944  0.3198  0.1044  0.1307  0.1307  0.2559
  0.2559  0.1453  0.1604  0.1738  0.2584  0.2431  0.2431  0.2444  0.1916  0.1916
  0.2016  0.2280  0.2193  0.2193  0.2193  0.2205  0.2205

  free energy =  -0.197226055623E+04  energy without entropy=  -0.197245203047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4369: real time    0.1144
    SETDIJ:  cpu time    0.3351: real time    0.0846
     EDDAV:  cpu time  121.5571: real time   30.7227
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6381: real time    0.4096
    MIXING:  cpu time    0.1311: real time    0.0328
    --------------------------------------------
      LOOP:  cpu time  124.1159: real time   31.3686

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4369056E-03  (-0.1034050E-02)
 number of electron    3071.9999560 magnetization 
 augmentation part      927.9592978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4244
  1.4083  1.1244  0.9889  0.9889  0.9131  0.9131  0.8971  0.7633  0.7633  0.6775
  0.5408  0.5408  0.3452  0.3452  0.3312  0.0938  0.1044  0.1311  0.1311  0.2420
  0.2420  0.1443  0.2665  0.2665  0.2587  0.1603  0.1724  0.2434  0.2197  0.2197
  0.2285  0.2285  0.2209  0.2209  0.1928  0.1928  0.2023  0.2023

  free energy =  -0.197226011932E+04  energy without entropy=  -0.197245181873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4149: real time    0.1086
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  121.1045: real time   30.6139
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6287: real time    0.4072
    MIXING:  cpu time    0.1367: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  123.6291: real time   31.2502

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2661778E-04  (-0.1732173E-03)
 number of electron    3071.9999560 magnetization 
 augmentation part      927.9577912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4263
  1.4074  1.1392  0.9900  0.9900  0.9691  0.9691  0.9866  0.7440  0.7440  0.6819
  0.5493  0.5493  0.3411  0.3411  0.3376  0.0926  0.2834  0.2834  0.1054  0.1292
  0.1292  0.2784  0.2784  0.1443  0.1563  0.1706  0.2555  0.2433  0.1879  0.1918
  0.2013  0.2183  0.2183  0.2104  0.2104  0.2237  0.2237  0.2275  0.2229

  free energy =  -0.197226009271E+04  energy without entropy=  -0.197245183872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4251: real time    0.1117
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time   95.0651: real time   24.0954
       DOS:  cpu time    0.0160: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   95.8312: real time   24.2932

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.5698774E-04  (-0.5917409E-04)
 number of electron    3071.9999560 magnetization 
 augmentation part      927.9577912 magnetization 

  free energy =  -0.197226003572E+04  energy without entropy=  -0.197245196239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6230: real time    0.4055
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6159: real time    2.1559
    FORCOR:  cpu time    1.0479: real time    0.2617
    FORHAR:  cpu time    0.6077: real time    0.1520
    MIXING:  cpu time    0.1472: real time    0.0368
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.26003572 eV

  energy  without entropy=    -1972.45196239  energy(sigma->0) =    -1972.32401127
 
 d Force =-0.2532867E-01[-0.140E+00, 0.893E-01]  d Energy =-0.2550115E-01 0.172E-03
 d Force = 0.7668266E+01[-0.258E+01, 0.179E+02]  d Ewald  = 0.7668390E+01-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1643: real time    0.3131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0107: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.260036  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.890835 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3985: real time   11.0102
    FEWALD:  cpu time    0.1511: real time    0.0384
    ORTHCH:  cpu time   14.0588: real time    3.5156
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  667.0833: real time  169.9615


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time    1.3469: real time    0.3385
    SETDIJ:  cpu time    1.1194: real time    0.2800
     EDDAV:  cpu time  119.5221: real time   30.2241
       DOS:  cpu time    0.7573: real time    0.2225
    CHARGE:  cpu time    1.5599: real time    0.3923
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  124.3537: real time   31.4695

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.5445107E-01  (-0.1854626E-01)
 number of electron    3071.9999717 magnetization 
 augmentation part      927.9674633 magnetization 

  free energy =  -0.197220564164E+04  energy without entropy=  -0.197238652480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4231: real time    0.1113
    SETDIJ:  cpu time    0.3265: real time    0.0819
     EDDAV:  cpu time  124.0010: real time   31.3383
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6288: real time    0.4072
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  126.5205: real time   31.9743

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2277475E-01  (-0.2196270E-01)
 number of electron    3071.9999715 magnetization 
 augmentation part      927.9528754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4282
  1.3977  1.2025  0.9528  0.9528  0.9531  0.9531  0.7284  0.7284  0.6204  0.6204
  0.5317  0.5317  0.4624  0.3337  0.1003  0.2967  0.1298  0.1298  0.2671  0.2671
  0.1424  0.1484  0.1639  0.2418  0.2418  0.1847  0.1920  0.1958  0.2121  0.2121
  0.2084  0.2131  0.2183  0.2268  0.2268  0.2259

  free energy =  -0.197222841638E+04  energy without entropy=  -0.197241174840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4151: real time    0.1084
    SETDIJ:  cpu time    0.3277: real time    0.0820
     EDDAV:  cpu time  125.0728: real time   31.6049
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6251: real time    0.4064
    MIXING:  cpu time    0.1276: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.5843: real time   32.2376

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3534589E-02  (-0.3070507E-02)
 number of electron    3071.9999717 magnetization 
 augmentation part      927.9554531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4302
  1.5727  1.1846  0.9607  0.9607  0.9535  0.9535  0.7110  0.7110  0.6348  0.6348
  0.5393  0.5393  0.4749  0.3714  0.3312  0.1004  0.1261  0.1261  0.2703  0.2538
  0.2538  0.1435  0.1495  0.1537  0.2503  0.2503  0.2158  0.2158  0.1847  0.2253
  0.2253  0.2206  0.2206  0.2106  0.1912  0.1986  0.1958

  free energy =  -0.197222488180E+04  energy without entropy=  -0.197240643569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4011: real time    0.1054
    SETDIJ:  cpu time    0.3329: real time    0.0837
     EDDAV:  cpu time  126.2215: real time   31.8857
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6300: real time    0.4076
    MIXING:  cpu time    0.1319: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  128.7440: real time   32.5228

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3935891E-04  (-0.4407026E-03)
 number of electron    3071.9999717 magnetization 
 augmentation part      927.9563850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4298
  1.6557  1.2079  0.9639  0.9639  0.9703  0.9703  0.7099  0.7099  0.6440  0.5524
  0.5524  0.5713  0.5713  0.3840  0.3414  0.1003  0.1199  0.1199  0.1369  0.2712
  0.2547  0.2547  0.1511  0.1550  0.2532  0.2532  0.1751  0.2150  0.2150  0.1858
  0.1898  0.1982  0.2048  0.2249  0.2249  0.2179  0.2179  0.2239

  free energy =  -0.197222484244E+04  energy without entropy=  -0.197240630346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4259: real time    0.1119
    SETDIJ:  cpu time    0.3369: real time    0.0853
     EDDAV:  cpu time  118.8200: real time   30.0383
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  119.5915: real time   30.2371

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.9760226E-04  (-0.9918228E-04)
 number of electron    3071.9999717 magnetization 
 augmentation part      927.9563850 magnetization 

  free energy =  -0.197222474483E+04  energy without entropy=  -0.197240616643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6036: real time    0.4009
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6351: real time    2.1597
    FORCOR:  cpu time    1.0521: real time    0.2631
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1334: real time    0.0334
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.22474483 eV

  energy  without entropy=    -1972.40616643  energy(sigma->0) =    -1972.28521870
 
 d Force =-0.3481410E-01[-0.150E+00, 0.805E-01]  d Energy =-0.3529088E-01 0.477E-03
 d Force = 0.5742488E+01[-0.452E+01, 0.160E+02]  d Ewald  = 0.5742711E+01-0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0644: real time    0.2746


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0488: real time    0.0164

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.224745  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.855545 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.8282: real time   10.9614
    FEWALD:  cpu time    0.1493: real time    0.0379
    ORTHCH:  cpu time   14.0851: real time    3.5229
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  694.4187: real time  176.6310


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7491: real time    0.1890
    SETDIJ:  cpu time    1.3449: real time    0.3366
     EDDAV:  cpu time  120.2175: real time   30.4230
       DOS:  cpu time    0.3530: real time    0.0883
    CHARGE:  cpu time    1.6030: real time    0.4008
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  124.3176: real time   31.4503

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.6388310E-01  (-0.1896487E-01)
 number of electron    3071.9999801 magnetization 
 augmentation part      927.9364212 magnetization 

  free energy =  -0.197216095934E+04  energy without entropy=  -0.197233211101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4094: real time    0.1070
    SETDIJ:  cpu time    0.3358: real time    0.0848
     EDDAV:  cpu time  125.3596: real time   31.6815
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6204: real time    0.4052
    MIXING:  cpu time    0.1529: real time    0.0386
    --------------------------------------------
      LOOP:  cpu time  127.8955: real time   32.3215

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2082613E-01  (-0.2178141E-01)
 number of electron    3071.9999800 magnetization 
 augmentation part      927.9489655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4194
  1.8452  0.9378  0.9378  0.8838  0.8838  0.8541  0.8541  0.6053  0.6053  0.4799
  0.4799  0.4238  0.4238  0.3349  0.1069  0.1069  0.1308  0.1386  0.1386  0.2239
  0.2239  0.2560  0.2560  0.2546  0.2546  0.1781  0.1825  0.1905  0.1977  0.1977
  0.2256  0.2256  0.2051  0.2183  0.2183

  free energy =  -0.197218178546E+04  energy without entropy=  -0.197235192028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3999: real time    0.1070
    SETDIJ:  cpu time    0.3310: real time    0.0834
     EDDAV:  cpu time  121.7290: real time   30.7689
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6297: real time    0.4075
    MIXING:  cpu time    0.1238: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  124.2309: real time   31.4022

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1171337E-03  (-0.1111725E-02)
 number of electron    3071.9999801 magnetization 
 augmentation part      927.9573981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4210
  1.8135  0.9399  0.9399  0.9040  0.9040  0.8700  0.8700  0.7059  0.7059  0.4375
  0.4375  0.4741  0.4741  0.3613  0.1058  0.1058  0.1333  0.1333  0.1303  0.2593
  0.2593  0.2301  0.2301  0.2523  0.2523  0.1776  0.1820  0.1957  0.1957  0.1912
  0.1912  0.2279  0.2279  0.2078  0.2154  0.2154

  free energy =  -0.197218166833E+04  energy without entropy=  -0.197235228885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4065: real time    0.1058
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  121.5532: real time   30.7260
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6268: real time    0.4068
    MIXING:  cpu time    0.1274: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  124.0571: real time   31.3565

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2193411E-03  (-0.2728261E-03)
 number of electron    3071.9999801 magnetization 
 augmentation part      927.9601541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4246
  1.8016  1.0586  1.0586  0.9261  0.9261  0.8633  0.8633  0.7241  0.7241  0.4951
  0.4951  0.4233  0.4233  0.3814  0.1056  0.1056  0.1330  0.1330  0.1305  0.2279
  0.2279  0.2597  0.2597  0.2562  0.2533  0.2377  0.2274  0.2274  0.2074  0.2074
  0.1777  0.2121  0.1885  0.1885  0.1967  0.1909  0.1909

  free energy =  -0.197218144899E+04  energy without entropy=  -0.197235215456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4109: real time    0.1078
    SETDIJ:  cpu time    0.3329: real time    0.0840
     EDDAV:  cpu time  101.4363: real time   25.6876
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6348: real time    0.4090
    MIXING:  cpu time    0.1250: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  103.9549: real time   26.3251

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) : 0.1009749E-03  (-0.6981099E-04)
 number of electron    3071.9999801 magnetization 
 augmentation part      927.9607402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4306
  1.7938  1.1360  1.1360  0.9192  0.9192  0.8589  0.8589  0.7160  0.7160  0.6835
  0.4399  0.4399  0.4512  0.4512  0.3156  0.1054  0.1054  0.1353  0.1353  0.1312
  0.2606  0.2606  0.2249  0.2249  0.2524  0.2524  0.1711  0.2297  0.2297  0.2236
  0.2236  0.1823  0.1905  0.1905  0.1972  0.1972  0.1913  0.2119

  free energy =  -0.197218134801E+04  energy without entropy=  -0.197235180734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1073
    SETDIJ:  cpu time    0.3289: real time    0.0817
     EDDAV:  cpu time   82.4225: real time   20.9232
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.1814: real time   21.1166

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2900267E-04  (-0.3065577E-04)
 number of electron    3071.9999801 magnetization 
 augmentation part      927.9607402 magnetization 

  free energy =  -0.197218131901E+04  energy without entropy=  -0.197235170130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6034: real time    0.4009
    FORLOC:  cpu time    0.5473: real time    0.1376
    FORNL :  cpu time    8.6546: real time    2.1633
    FORCOR:  cpu time    1.0493: real time    0.2627
    FORHAR:  cpu time    0.6089: real time    0.1522
    MIXING:  cpu time    0.1332: real time    0.0333
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.18131901 eV

  energy  without entropy=    -1972.35170130  energy(sigma->0) =    -1972.23811311
 
 d Force =-0.4451485E-01[-0.160E+00, 0.707E-01]  d Energy =-0.4342582E-01-0.109E-02
 d Force = 0.3797511E+01[-0.648E+01, 0.141E+02]  d Ewald  = 0.3798043E+01-0.532E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0771: real time    0.2787


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0279: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.181319  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.812119 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3506: real time   11.1392
    FEWALD:  cpu time    0.1510: real time    0.0384
    ORTHCH:  cpu time   14.1082: real time    3.5298
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  754.4701: real time  192.2566


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3881: real time    0.0991
    SETDIJ:  cpu time    1.2600: real time    0.3151
     EDDAV:  cpu time  120.7591: real time   30.5218
       DOS:  cpu time    0.4699: real time    0.1844
    CHARGE:  cpu time    1.6127: real time    0.4056
    MIXING:  cpu time    0.0481: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  124.5405: real time   31.5388

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.7348620E-01  (-0.2012385E-01)
 number of electron    3071.9999992 magnetization 
 augmentation part      927.9777141 magnetization 

  free energy =  -0.197210786181E+04  energy without entropy=  -0.197226669537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4386: real time    0.1188
    SETDIJ:  cpu time    0.3323: real time    0.0838
     EDDAV:  cpu time  126.9498: real time   32.0712
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1509: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  129.5101: real time   32.7213

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2322523E-01  (-0.2290556E-01)
 number of electron    3071.9999994 magnetization 
 augmentation part      927.9776554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4402
  1.7371  1.2024  1.2024  0.8595  0.8595  0.8151  0.8151  0.7475  0.7475  0.5433
  0.4305  0.4305  0.3867  0.3016  0.3016  0.2929  0.1276  0.1335  0.1335  0.2393
  0.2393  0.2524  0.2524  0.1648  0.1648  0.2347  0.1736  0.1782  0.2129  0.2129
  0.1902  0.1971  0.1971  0.2174  0.2138

  free energy =  -0.197213108704E+04  energy without entropy=  -0.197229077236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4204: real time    0.1138
    SETDIJ:  cpu time    0.3313: real time    0.0834
     EDDAV:  cpu time  124.8604: real time   31.5508
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6350: real time    0.4088
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  127.3879: real time   32.1921

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1787182E-02  (-0.2102223E-02)
 number of electron    3071.9999992 magnetization 
 augmentation part      927.9786033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  1.7536  1.2065  1.2065  0.8559  0.8559  0.8357  0.8357  0.7276  0.7276  0.4630
  0.4630  0.4820  0.4820  0.3891  0.3248  0.1302  0.1302  0.1275  0.2879  0.1513
  0.2528  0.2528  0.2641  0.1699  0.1699  0.2395  0.2395  0.1790  0.1907  0.1907
  0.2237  0.2159  0.2159  0.2145  0.2031  0.1958

  free energy =  -0.197212929986E+04  energy without entropy=  -0.197228874106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4109: real time    0.1074
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  127.6735: real time   32.2519
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6224: real time    0.4057
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  130.1793: real time   32.8834

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1134098E-03  (-0.3770971E-03)
 number of electron    3071.9999992 magnetization 
 augmentation part      927.9776693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4409
  1.7695  1.2120  1.2120  0.8677  0.8677  0.8376  0.8376  0.7455  0.7455  0.5088
  0.5088  0.5511  0.5511  0.3885  0.3197  0.1220  0.1220  0.2897  0.1278  0.2540
  0.2540  0.2643  0.1442  0.1535  0.2373  0.2373  0.1743  0.1743  0.1783  0.1904
  0.1904  0.2245  0.2168  0.2168  0.2157  0.2051  0.1986

  free energy =  -0.197212941327E+04  energy without entropy=  -0.197228877497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4140: real time    0.1097
    SETDIJ:  cpu time    0.3325: real time    0.0839
     EDDAV:  cpu time  121.8518: real time   30.7975
       DOS:  cpu time    0.5377: real time    1.6245
    CHARGE:  cpu time    1.5543: real time    0.3922
    MIXING:  cpu time    0.1325: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  124.8234: real time   33.0411

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1095291E-03  (-0.1924077E-03)
 number of electron    3071.9999992 magnetization 
 augmentation part      927.9740220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4432
  1.7781  1.2348  1.2348  0.9133  0.9133  0.8299  0.8299  0.7833  0.7833  0.5695
  0.5695  0.5410  0.5410  0.3911  0.3234  0.0984  0.1204  0.1331  0.1331  0.2640
  0.2640  0.2710  0.2710  0.1502  0.2636  0.1584  0.1765  0.1803  0.1803  0.2374
  0.2374  0.1955  0.1955  0.2252  0.2037  0.2157  0.2157  0.2139

  free energy =  -0.197212930374E+04  energy without entropy=  -0.197228864995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4127: real time    0.1081
    SETDIJ:  cpu time    0.3352: real time    0.0847
     EDDAV:  cpu time   94.8185: real time   24.0316
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6180: real time    0.4047
    MIXING:  cpu time    0.1370: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time   97.3381: real time   24.6676

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1336407E-03  (-0.7228546E-04)
 number of electron    3071.9999992 magnetization 
 augmentation part      927.9733276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4569
  1.8105  1.2876  1.2876  0.9535  0.9535  0.8889  0.8889  0.7999  0.7999  0.6862
  0.6862  0.5583  0.4688  0.4688  0.3931  0.0885  0.3212  0.1238  0.1343  0.1343
  0.2873  0.2567  0.2567  0.2644  0.1497  0.1576  0.2362  0.2362  0.2373  0.1806
  0.1806  0.1898  0.1898  0.1881  0.2234  0.2053  0.2148  0.2148  0.2140

  free energy =  -0.197212917010E+04  energy without entropy=  -0.197228865511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   7)  ---------------------------------------


    POTLOK:  cpu time    0.4053: real time    0.1059
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   96.3955: real time   24.4244
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   97.1444: real time   24.6164

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.5621871E-05  (-0.5846239E-04)
 number of electron    3071.9999992 magnetization 
 augmentation part      927.9733276 magnetization 

  free energy =  -0.197212917572E+04  energy without entropy=  -0.197228841373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6094: real time    0.4026
    FORLOC:  cpu time    0.5516: real time    0.1375
    FORNL :  cpu time    8.6349: real time    2.1604
    FORCOR:  cpu time    1.0461: real time    0.2613
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1470: real time    0.0367
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.12917572 eV

  energy  without entropy=    -1972.28841373  energy(sigma->0) =    -1972.18225506
 
 d Force =-0.5244874E-01[-0.166E+00, 0.615E-01]  d Energy =-0.5214329E-01-0.305E-03
 d Force = 0.1848574E+01[-0.843E+01, 0.121E+02]  d Ewald  = 0.1849422E+01-0.848E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0685: real time    0.2765


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0361: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.129176  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.759975 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3772: real time   11.0248
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   14.0794: real time    3.5215
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  898.0263: real time  229.8899


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5752: real time    0.3957
    SETDIJ:  cpu time    1.2640: real time    0.3161
     EDDAV:  cpu time  126.8912: real time   32.1032
       DOS:  cpu time    0.6169: real time    0.1543
    CHARGE:  cpu time    1.6340: real time    0.4086
    MIXING:  cpu time    0.0448: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  132.0286: real time   33.3900

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.8352389E-01  (-0.2262415E-01)
 number of electron    3072.0000358 magnetization 
 augmentation part      927.9947028 magnetization 

  free energy =  -0.197204564621E+04  energy without entropy=  -0.197219605212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4118: real time    0.1079
    SETDIJ:  cpu time    0.3353: real time    0.0849
     EDDAV:  cpu time  126.6571: real time   32.0021
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6348: real time    0.4089
    MIXING:  cpu time    0.1246: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.1804: real time   32.6392

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3117873E-01  (-0.2702569E-01)
 number of electron    3072.0000358 magnetization 
 augmentation part      927.9826080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4615
  1.8159  1.4159  1.2273  1.2273  0.8397  0.8397  0.8221  0.8221  0.7479  0.7479
  0.6237  0.4223  0.4223  0.0886  0.3109  0.1174  0.1279  0.1297  0.2798  0.2565
  0.2565  0.2649  0.1524  0.1597  0.1718  0.1718  0.2486  0.2373  0.2304  0.2195
  0.2195  0.2100  0.2100  0.1859  0.1925  0.1995

  free energy =  -0.197207682494E+04  energy without entropy=  -0.197222403361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4142: real time    0.1082
    SETDIJ:  cpu time    0.3373: real time    0.0853
     EDDAV:  cpu time  127.9889: real time   32.3307
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6175: real time    0.4044
    MIXING:  cpu time    0.1299: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  130.5049: real time   32.9655

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.8723642E-02  (-0.5170259E-02)
 number of electron    3072.0000358 magnetization 
 augmentation part      927.9945806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4601
  1.8890  1.4629  1.2286  1.2286  0.8345  0.8345  0.8214  0.8214  0.7461  0.7461
  0.6396  0.4312  0.4312  0.3330  0.0886  0.1207  0.1207  0.1268  0.2639  0.2639
  0.2760  0.2618  0.2521  0.2521  0.1535  0.1592  0.1592  0.2327  0.2327  0.2198
  0.2198  0.1802  0.2020  0.2020  0.1907  0.1953  0.2021

  free energy =  -0.197206810129E+04  energy without entropy=  -0.197221746915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4119: real time    0.1079
    SETDIJ:  cpu time    0.3336: real time    0.0842
     EDDAV:  cpu time  133.6564: real time   33.7473
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6300: real time    0.4076
    MIXING:  cpu time    0.1327: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  136.1795: real time   34.3847

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.8317066E-04  (-0.5869065E-03)
 number of electron    3072.0000358 magnetization 
 augmentation part      927.9872900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4603
  1.8809  1.6355  1.1682  1.1682  0.8582  0.8582  0.8506  0.7564  0.7564  0.7385
  0.7385  0.4528  0.4123  0.4123  0.0885  0.1068  0.1241  0.1241  0.2671  0.2671
  0.2722  0.2628  0.2585  0.2585  0.1501  0.1650  0.1691  0.1691  0.2384  0.2384
  0.2064  0.2064  0.2214  0.2214  0.1814  0.2116  0.1946  0.1993

  free energy =  -0.197206818447E+04  energy without entropy=  -0.197221777405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4137: real time    0.1100
    SETDIJ:  cpu time    0.3455: real time    0.0854
     EDDAV:  cpu time  118.4634: real time   29.9493
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6219: real time    0.4056
    MIXING:  cpu time    0.1369: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  121.0001: real time   30.5887

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.4437985E-05  (-0.1040544E-03)
 number of electron    3072.0000358 magnetization 
 augmentation part      927.9867525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4593
  1.8632  1.6386  1.1362  1.1362  0.9384  0.9384  0.9106  0.7719  0.7719  0.7072
  0.7072  0.4649  0.3961  0.3961  0.0838  0.3151  0.3151  0.1046  0.1251  0.1251
  0.2739  0.2739  0.2537  0.2537  0.1376  0.1584  0.1584  0.2485  0.2485  0.2161
  0.2161  0.2223  0.2223  0.1814  0.1974  0.1974  0.1919  0.1987  0.2162

  free energy =  -0.197206818003E+04  energy without entropy=  -0.197221762768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3947: real time    0.1057
    SETDIJ:  cpu time    0.3598: real time    0.0929
     EDDAV:  cpu time   75.2692: real time   19.1430
       DOS:  cpu time    0.0191: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   76.0426: real time   19.3467

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.1436681E-04  (-0.1728346E-04)
 number of electron    3072.0000358 magnetization 
 augmentation part      927.9867525 magnetization 

  free energy =  -0.197206816566E+04  energy without entropy=  -0.197221765290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6115: real time    0.4029
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6596: real time    2.1657
    FORCOR:  cpu time    1.0581: real time    0.2651
    FORHAR:  cpu time    0.5953: real time    0.1516
    MIXING:  cpu time    0.1440: real time    0.0359
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1972.06816566 eV

  energy  without entropy=    -1972.21765290  energy(sigma->0) =    -1972.11799474
 
 d Force =-0.6066752E-01[-0.177E+00, 0.553E-01]  d Energy =-0.6101006E-01 0.343E-03
 d Force =-0.5986413E-01[-0.103E+02, 0.102E+02]  d Ewald  =-0.5867955E-01-0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0889: real time    0.2837


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0353: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1972.068166  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.698965 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.2906: real time   10.9491
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.6836: real time    3.4215
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  791.7074: real time  201.4126


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8409: real time    0.2122
    SETDIJ:  cpu time    1.2557: real time    0.3141
     EDDAV:  cpu time  126.3430: real time   31.9489
       DOS:  cpu time    0.4360: real time    0.1554
    CHARGE:  cpu time    1.7320: real time    0.4352
    MIXING:  cpu time    0.0451: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  130.6549: real time   33.0776

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.9128588E-01  (-0.2112179E-01)
 number of electron    3072.0000445 magnetization 
 augmentation part      928.0022443 magnetization 

  free energy =  -0.197197689415E+04  energy without entropy=  -0.197211699407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4163: real time    0.1091
    SETDIJ:  cpu time    0.3277: real time    0.0820
     EDDAV:  cpu time  127.2954: real time   32.1634
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6423: real time    0.4107
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.8241: real time   32.8010

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2116415E-01  (-0.2189168E-01)
 number of electron    3072.0000446 magnetization 
 augmentation part      927.9985760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4600
  1.8186  1.8186  1.1341  1.1341  0.9385  0.9385  0.8396  0.7287  0.5878  0.5878
  0.5395  0.4381  0.4381  0.0864  0.1064  0.1242  0.1242  0.1425  0.2609  0.2609
  0.2767  0.2631  0.2631  0.2489  0.2489  0.1670  0.1670  0.2408  0.2269  0.2001
  0.2001  0.1877  0.2189  0.2091  0.1953  0.2000

  free energy =  -0.197199805830E+04  energy without entropy=  -0.197213855746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4247: real time    0.1113
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  121.7742: real time   30.7747
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6216: real time    0.4057
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  124.2910: real time   31.4094

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4777499E-03  (-0.1023925E-02)
 number of electron    3072.0000445 magnetization 
 augmentation part      927.9967203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4618
  1.8217  1.8217  1.1330  1.1330  0.9422  0.9422  0.8503  0.7046  0.6391  0.6391
  0.4878  0.4878  0.4554  0.4554  0.0876  0.1047  0.1210  0.1210  0.1425  0.2821
  0.2619  0.2619  0.2598  0.2478  0.2478  0.1664  0.1664  0.2420  0.2039  0.2039
  0.1893  0.2256  0.1952  0.2002  0.2192  0.2137  0.2090

  free energy =  -0.197199758055E+04  energy without entropy=  -0.197213851682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4128: real time    0.1080
    SETDIJ:  cpu time    0.3293: real time    0.0829
     EDDAV:  cpu time  128.7317: real time   32.5193
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6322: real time    0.4088
    MIXING:  cpu time    0.1282: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  131.2503: real time   33.1560

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.3361912E-04  (-0.1416877E-03)
 number of electron    3072.0000445 magnetization 
 augmentation part      927.9966752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4620
  1.8184  1.8184  1.1650  1.1650  0.9437  0.9437  0.8700  0.6787  0.6673  0.6673
  0.5473  0.5473  0.4420  0.4420  0.0861  0.1022  0.1164  0.1164  0.2860  0.2860
  0.1422  0.2615  0.2615  0.2653  0.1667  0.1667  0.2398  0.2398  0.2410  0.2333
  0.2333  0.1846  0.2043  0.2043  0.1915  0.2094  0.1977  0.2024

  free energy =  -0.197199761417E+04  energy without entropy=  -0.197213822080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4448: real time    0.1168
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time   81.3179: real time   20.6519
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.1122: real time   20.8562

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4347623E-04  (-0.3159964E-04)
 number of electron    3072.0000445 magnetization 
 augmentation part      927.9966752 magnetization 

  free energy =  -0.197199757069E+04  energy without entropy=  -0.197213845748E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6009: real time    0.4002
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6502: real time    2.1650
    FORCOR:  cpu time    1.0550: real time    0.2623
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1328: real time    0.0332
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.99757069 eV

  energy  without entropy=    -1972.13845748  energy(sigma->0) =    -1972.04453296
 
 d Force =-0.7127209E-01[-0.188E+00, 0.451E-01]  d Energy =-0.7059497E-01-0.677E-03
 d Force =-0.1945177E+01[-0.122E+02, 0.834E+01]  d Ewald  =-0.1943630E+01-0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0896: real time    0.2830


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0967: real time    0.0324

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.997571  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.628370 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3454: real time   10.9333
    FEWALD:  cpu time    0.1570: real time    0.0383
    ORTHCH:  cpu time   13.7044: real time    3.4260
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  664.6798: real time  169.3116


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7189: real time    0.1818
    SETDIJ:  cpu time    1.0082: real time    0.2524
     EDDAV:  cpu time  124.5878: real time   31.5072
       DOS:  cpu time    0.0027: real time    0.0030
    CHARGE:  cpu time    1.5687: real time    0.3946
    MIXING:  cpu time    0.0480: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  127.9367: real time   32.3517

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1007606E+00  (-0.1948095E-01)
 number of electron    3072.0000085 magnetization 
 augmentation part      928.0036600 magnetization 

  free energy =  -0.197189685355E+04  energy without entropy=  -0.197203111332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4170: real time    0.1093
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  127.4116: real time   32.1883
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6133: real time    0.4046
    MIXING:  cpu time    0.1447: real time    0.0369
    --------------------------------------------
      LOOP:  cpu time  129.9290: real time   32.8253

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1977313E-01  (-0.2025175E-01)
 number of electron    3072.0000085 magnetization 
 augmentation part      927.9987143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4700
  1.8785  1.6999  1.3309  1.3309  0.7524  0.7524  0.8113  0.7393  0.7393  0.5754
  0.5754  0.4365  0.4365  0.0853  0.1011  0.1199  0.1385  0.1474  0.2696  0.2696
  0.2636  0.2636  0.1656  0.2571  0.2474  0.2350  0.2350  0.1778  0.1826  0.1927
  0.1927  0.1951  0.2217  0.2201  0.2094

  free energy =  -0.197191662668E+04  energy without entropy=  -0.197205110288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4247: real time    0.1108
    SETDIJ:  cpu time    0.3269: real time    0.0819
     EDDAV:  cpu time  121.4911: real time   30.7053
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6368: real time    0.4092
    MIXING:  cpu time    0.1225: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  124.0220: real time   31.3425

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2540621E-03  (-0.8800410E-03)
 number of electron    3072.0000085 magnetization 
 augmentation part      928.0006249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4691
  1.8757  1.6832  1.3388  1.3388  0.7758  0.7758  0.8403  0.7461  0.7461  0.5914
  0.5914  0.4423  0.4423  0.3450  0.0845  0.1008  0.2994  0.1198  0.1392  0.2467
  0.2467  0.2594  0.2536  0.2536  0.1478  0.1639  0.1639  0.2450  0.2252  0.2252
  0.1868  0.1900  0.1900  0.2028  0.2028  0.2075

  free energy =  -0.197191637262E+04  energy without entropy=  -0.197205048417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4096: real time    0.1082
    SETDIJ:  cpu time    0.3279: real time    0.0813
     EDDAV:  cpu time  121.4584: real time   30.6966
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6185: real time    0.4048
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  123.9603: real time   31.3275

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1762051E-04  (-0.1587137E-03)
 number of electron    3072.0000085 magnetization 
 augmentation part      927.9988526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4666
  1.8863  1.5926  1.4241  1.2852  0.9371  0.8198  0.8198  0.7453  0.7453  0.5739
  0.5739  0.4924  0.4353  0.3459  0.0854  0.3223  0.1001  0.1162  0.1310  0.1391
  0.2523  0.2523  0.2623  0.2591  0.2591  0.2418  0.1677  0.1687  0.1687  0.2260
  0.2260  0.1887  0.1887  0.2129  0.2129  0.2029  0.2048

  free energy =  -0.197191635500E+04  energy without entropy=  -0.197205086658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4355: real time    0.1177
    SETDIJ:  cpu time    0.3328: real time    0.0821
     EDDAV:  cpu time   84.0786: real time   21.3488
       DOS:  cpu time    0.0174: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   84.8643: real time   21.5531

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3475120E-04  (-0.3288261E-04)
 number of electron    3072.0000085 magnetization 
 augmentation part      927.9988526 magnetization 

  free energy =  -0.197191632025E+04  energy without entropy=  -0.197205058571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6024: real time    0.4006
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6290: real time    2.1586
    FORCOR:  cpu time    1.0477: real time    0.2618
    FORHAR:  cpu time    0.6067: real time    0.1517
    MIXING:  cpu time    0.1297: real time    0.0324
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.91632025 eV

  energy  without entropy=    -1972.05058571  energy(sigma->0) =    -1971.96107540
 
 d Force =-0.8174838E-01[-0.198E+00, 0.346E-01]  d Energy =-0.8125045E-01-0.498E-03
 d Force =-0.3743778E+01[-0.140E+02, 0.654E+01]  d Ewald  =-0.3742028E+01-0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0987: real time    0.2864


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0099

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.916320  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.547120 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4308: real time   10.9600
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.0144: real time    3.5045
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  657.8214: real time  167.5901


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1555: real time    0.2907
    SETDIJ:  cpu time    1.3160: real time    0.3300
     EDDAV:  cpu time  125.7264: real time   31.7839
       DOS:  cpu time    0.3403: real time    0.0852
    CHARGE:  cpu time    1.6354: real time    0.4100
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  130.2232: real time   32.9121

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1127135E+00  (-0.2021355E-01)
 number of electron    3071.9999648 magnetization 
 augmentation part      927.9920340 magnetization 

  free energy =  -0.197180364151E+04  energy without entropy=  -0.197193406720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4496: real time    0.1177
    SETDIJ:  cpu time    0.3312: real time    0.0834
     EDDAV:  cpu time  127.2005: real time   32.1320
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6334: real time    0.4084
    MIXING:  cpu time    0.1374: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.7689: real time   32.7803

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2053505E-01  (-0.2102390E-01)
 number of electron    3071.9999648 magnetization 
 augmentation part      927.9966697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4647
  1.9143  1.6433  1.6433  1.1619  0.9283  0.8354  0.8354  0.7402  0.7402  0.5699
  0.5699  0.4284  0.4284  0.4514  0.4514  0.0813  0.1071  0.1101  0.1347  0.1347
  0.2843  0.1540  0.2753  0.2568  0.2568  0.2582  0.2582  0.1629  0.2385  0.2385
  0.1823  0.1823  0.2206  0.2206  0.2225  0.1914  0.2038  0.2038  0.2047

  free energy =  -0.197182417656E+04  energy without entropy=  -0.197195403487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4088: real time    0.1068
    SETDIJ:  cpu time    0.3272: real time    0.0820
     EDDAV:  cpu time  123.0931: real time   31.1073
       DOS:  cpu time    0.0186: real time    0.0048
    CHARGE:  cpu time    1.6170: real time    0.4043
    MIXING:  cpu time    0.1487: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  125.6139: real time   31.7426

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6799255E-03  (-0.1082042E-02)
 number of electron    3071.9999647 magnetization 
 augmentation part      927.9980589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4649
  1.7086  1.6895  1.6895  1.1854  0.8262  0.8262  0.8228  0.7223  0.5717  0.4734
  0.4734  0.4130  0.3512  0.3512  0.0844  0.1051  0.1185  0.2923  0.1326  0.2695
  0.2595  0.2547  0.2547  0.1565  0.1572  0.2331  0.2331  0.1755  0.2263  0.1930
  0.1930  0.2090  0.2090  0.2008  0.2093

  free energy =  -0.197182349663E+04  energy without entropy=  -0.197195366591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4242: real time    0.1110
    SETDIJ:  cpu time    0.3312: real time    0.0834
     EDDAV:  cpu time  127.6531: real time   32.2452
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6343: real time    0.4086
    MIXING:  cpu time    0.1236: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  130.1835: real time   32.8834

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1277785E-03  (-0.2045597E-03)
 number of electron    3071.9999647 magnetization 
 augmentation part      927.9981297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4594
  1.7368  1.6794  1.6794  1.1322  0.8381  0.8381  0.8516  0.7215  0.6120  0.4872
  0.4872  0.4213  0.3482  0.3482  0.0838  0.1051  0.1130  0.1302  0.2922  0.1548
  0.1599  0.2715  0.2582  0.2544  0.2544  0.1728  0.2324  0.2324  0.1893  0.1893
  0.2215  0.2215  0.2058  0.2058  0.2012  0.2093

  free energy =  -0.197182362441E+04  energy without entropy=  -0.197195367164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4410: real time    0.1169
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time   97.4041: real time   24.6754
       DOS:  cpu time    0.0176: real time    0.0044
    CHARGE:  cpu time    1.6200: real time    0.4051
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time   99.9388: real time   25.3160

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.1421741E-03  (-0.7378290E-04)
 number of electron    3071.9999647 magnetization 
 augmentation part      927.9987869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4601
  1.7393  1.6814  1.6814  1.0956  0.8496  0.8496  0.8740  0.7188  0.5582  0.5582
  0.5008  0.5008  0.3801  0.3450  0.3450  0.0837  0.1054  0.1091  0.2885  0.1320
  0.2682  0.2598  0.2598  0.1538  0.2543  0.1604  0.2332  0.2332  0.1727  0.2095
  0.2095  0.1905  0.1956  0.1956  0.1992  0.2246  0.2090

  free energy =  -0.197182348224E+04  energy without entropy=  -0.197195364463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4188: real time    0.1097
    SETDIJ:  cpu time    0.3367: real time    0.0851
     EDDAV:  cpu time   73.3606: real time   18.6602
       DOS:  cpu time    0.0172: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   74.1329: real time   18.8592

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.4507368E-05  (-0.1527097E-04)
 number of electron    3071.9999647 magnetization 
 augmentation part      927.9987869 magnetization 

  free energy =  -0.197182347773E+04  energy without entropy=  -0.197195355234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6214: real time    0.4054
    FORLOC:  cpu time    0.5498: real time    0.1375
    FORNL :  cpu time    8.6599: real time    2.1660
    FORCOR:  cpu time    1.0482: real time    0.2617
    FORHAR:  cpu time    0.6087: real time    0.1522
    MIXING:  cpu time    0.1299: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.82347773 eV

  energy  without entropy=    -1971.95355234  energy(sigma->0) =    -1971.86683593
 
 d Force =-0.9323168E-01[-0.211E+00, 0.247E-01]  d Energy =-0.9284252E-01-0.389E-03
 d Force =-0.5438364E+01[-0.157E+02, 0.483E+01]  d Ewald  =-0.5436345E+01-0.202E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2629: real time    0.4113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0094

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.823478  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.454277 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3149: real time   11.0111
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.1085: real time    3.5296
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  756.8530: real time  192.7879


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2493: real time    0.3145
    SETDIJ:  cpu time    1.2842: real time    0.3213
     EDDAV:  cpu time  130.6876: real time   33.0023
       DOS:  cpu time    0.4419: real time    0.1815
    CHARGE:  cpu time    1.5703: real time    0.3947
    MIXING:  cpu time    0.0473: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  135.2832: real time   34.2269

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1266888E+00  (-0.2340035E-01)
 number of electron    3071.9999311 magnetization 
 augmentation part      928.0017965 magnetization 

  free energy =  -0.197169679348E+04  energy without entropy=  -0.197182487401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4078: real time    0.1085
    SETDIJ:  cpu time    0.3378: real time    0.0854
     EDDAV:  cpu time  127.2730: real time   32.1534
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6351: real time    0.4089
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.8081: real time   32.7948

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2141158E-01  (-0.2175632E-01)
 number of electron    3071.9999311 magnetization 
 augmentation part      927.9958023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4714
  1.9365  1.6432  1.6432  1.0645  1.0645  0.8593  0.8593  0.7875  0.7875  0.7255
  0.4786  0.4786  0.4494  0.3799  0.3799  0.0834  0.1051  0.1093  0.1292  0.2927
  0.2743  0.2743  0.1458  0.2647  0.2563  0.2367  0.2367  0.1622  0.2451  0.2275
  0.2275  0.1772  0.1891  0.1891  0.1972  0.1972  0.2086  0.2086  0.2099

  free energy =  -0.197171820506E+04  energy without entropy=  -0.197184600035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4266: real time    0.1115
    SETDIJ:  cpu time    0.3301: real time    0.0827
     EDDAV:  cpu time  134.2881: real time   33.9103
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6236: real time    0.4076
    MIXING:  cpu time    0.1445: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time  136.8285: real time   34.5531

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.8343719E-05  (-0.6138113E-03)
 number of electron    3071.9999311 magnetization 
 augmentation part      927.9966511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4722
  1.9261  1.4424  1.2312  1.0798  1.0798  0.7873  0.7873  0.7153  0.7153  0.6866
  0.5791  0.5791  0.4650  0.0860  0.1006  0.1098  0.1445  0.1478  0.2766  0.2766
  0.2788  0.1599  0.2647  0.2647  0.2551  0.1729  0.2385  0.2281  0.2281  0.1900
  0.1900  0.2154  0.2154  0.2040  0.2040

  free energy =  -0.197171819672E+04  energy without entropy=  -0.197184619562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4126: real time    0.1071
    SETDIJ:  cpu time    0.3318: real time    0.0818
     EDDAV:  cpu time  115.5813: real time   29.2298
       DOS:  cpu time    0.0159: real time    0.0040
    CHARGE:  cpu time    1.6395: real time    0.4089
    MIXING:  cpu time    0.1231: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  118.1063: real time   29.8625

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1508021E-04  (-0.1023018E-03)
 number of electron    3071.9999311 magnetization 
 augmentation part      927.9971129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4684
  1.9284  1.4394  1.2350  1.0788  1.0788  0.7882  0.7882  0.7278  0.7278  0.6955
  0.6130  0.6130  0.4503  0.0856  0.0983  0.1098  0.2804  0.2804  0.2898  0.1419
  0.1453  0.2766  0.1579  0.2670  0.2491  0.2491  0.1723  0.2390  0.2253  0.2253
  0.1885  0.1885  0.2149  0.2031  0.2031  0.2065

  free energy =  -0.197171821180E+04  energy without entropy=  -0.197184634041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4234: real time    0.1111
    SETDIJ:  cpu time    0.3333: real time    0.0841
     EDDAV:  cpu time   89.4675: real time   22.6929
       DOS:  cpu time    0.0177: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   90.2419: real time   22.8926

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.6495952E-04  (-0.4380548E-04)
 number of electron    3071.9999311 magnetization 
 augmentation part      927.9971129 magnetization 

  free energy =  -0.197171814684E+04  energy without entropy=  -0.197184623298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5982: real time    0.3996
    FORLOC:  cpu time    0.5496: real time    0.1375
    FORNL :  cpu time    8.6654: real time    2.1678
    FORCOR:  cpu time    1.0490: real time    0.2619
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1251: real time    0.0313
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.71814684 eV

  energy  without entropy=    -1971.84623298  energy(sigma->0) =    -1971.76084222
 
 d Force =-0.1054937E+00[-0.223E+00, 0.124E-01]  d Energy =-0.1053309E+00-0.163E-03
 d Force =-0.6989051E+01[-0.172E+02, 0.327E+01]  d Ewald  =-0.6986920E+01-0.213E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0689: real time    0.2760


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.718147  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.348947 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.7168: real time   10.9791
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.9585: real time    3.4943
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  677.5830: real time  172.4820


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7448: real time    0.1879
    SETDIJ:  cpu time    1.2598: real time    0.3157
     EDDAV:  cpu time  132.7514: real time   33.6216
       DOS:  cpu time    0.3999: real time    0.1001
    CHARGE:  cpu time    1.6055: real time    0.4015
    MIXING:  cpu time    0.0474: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  136.8145: real time   34.6406

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1376047E+00  (-0.2265749E-01)
 number of electron    3071.9999110 magnetization 
 augmentation part      927.9949556 magnetization 

  free energy =  -0.197158060705E+04  energy without entropy=  -0.197170876377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4323: real time    0.1140
    SETDIJ:  cpu time    0.3298: real time    0.0828
     EDDAV:  cpu time  127.2107: real time   32.1424
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6181: real time    0.4046
    MIXING:  cpu time    0.1338: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  129.7389: real time   32.7806

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2089288E-01  (-0.2086846E-01)
 number of electron    3071.9999110 magnetization 
 augmentation part      927.9963961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4707
  1.9164  1.4621  1.2433  1.1436  1.1436  0.8423  0.8423  0.7354  0.7354  0.7526
  0.6143  0.6143  0.5274  0.4140  0.0853  0.0998  0.1052  0.3018  0.3018  0.1433
  0.1433  0.1538  0.2745  0.2657  0.2556  0.2556  0.1695  0.2407  0.2395  0.2349
  0.1831  0.1901  0.2176  0.2176  0.2147  0.2009  0.2009  0.2053

  free energy =  -0.197160149992E+04  energy without entropy=  -0.197173010171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4220: real time    0.1099
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  127.7946: real time   32.2860
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.1380: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  130.3298: real time   32.9244

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.5164161E-03  (-0.9015957E-03)
 number of electron    3071.9999110 magnetization 
 augmentation part      928.0012076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4716
  1.9166  1.4597  1.2252  1.1526  1.1526  0.8722  0.8722  0.7604  0.7604  0.6535
  0.6535  0.6388  0.6388  0.4875  0.0845  0.2957  0.2957  0.1063  0.0997  0.1272
  0.1442  0.2852  0.2640  0.2640  0.2708  0.2658  0.1567  0.1692  0.1692  0.2427
  0.2379  0.2268  0.2268  0.1903  0.2155  0.2020  0.2020  0.2009  0.2066

  free energy =  -0.197160098351E+04  energy without entropy=  -0.197172927211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4150: real time    0.1088
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  125.6776: real time   31.7572
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6193: real time    0.4049
    MIXING:  cpu time    0.1479: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time  128.2041: real time   32.3942

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3296492E-04  (-0.1104997E-03)
 number of electron    3071.9999110 magnetization 
 augmentation part      927.9986985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4437
  1.7045  1.2691  1.0346  1.0346  0.9675  0.8093  0.7438  0.7438  0.6843  0.6843
  0.5039  0.5039  0.3167  0.3167  0.0851  0.1068  0.1187  0.2818  0.2818  0.1447
  0.2687  0.2687  0.1572  0.1707  0.1707  0.2454  0.2367  0.2312  0.2237  0.2237
  0.2055  0.2055  0.2023  0.1933  0.1915

  free energy =  -0.197160101647E+04  energy without entropy=  -0.197172926427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4174: real time    0.1129
    SETDIJ:  cpu time    0.3320: real time    0.0836
     EDDAV:  cpu time   83.0348: real time   21.0805
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.8012: real time   21.2812

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.3080058E-05  (-0.2768608E-04)
 number of electron    3071.9999110 magnetization 
 augmentation part      927.9986985 magnetization 

  free energy =  -0.197160101955E+04  energy without entropy=  -0.197172931649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6191: real time    0.4048
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6338: real time    2.1588
    FORCOR:  cpu time    1.0410: real time    0.2621
    FORHAR:  cpu time    0.6127: real time    0.1517
    MIXING:  cpu time    0.1227: real time    0.0307
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.60101955 eV

  energy  without entropy=    -1971.72931649  energy(sigma->0) =    -1971.64378520
 
 d Force =-0.1169624E+00[-0.235E+00, 0.130E-02]  d Energy =-0.1171273E+00 0.165E-03
 d Force =-0.8359177E+01[-0.186E+02, 0.188E+01]  d Ewald  =-0.8357009E+01-0.217E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0779: real time    0.2791


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0210: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.601020  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.231819 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4412: real time   10.9480
    FEWALD:  cpu time    0.1492: real time    0.0378
    ORTHCH:  cpu time   13.9547: real time    3.4898
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time  675.6296: real time  172.0638


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1183: real time    0.2818
    SETDIJ:  cpu time    1.2683: real time    0.3173
     EDDAV:  cpu time  117.9814: real time   29.8446
       DOS:  cpu time    0.3897: real time    0.1082
    CHARGE:  cpu time    1.5572: real time    0.3916
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  122.3638: real time   30.9558

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) : 0.1463303E+00  (-0.1927494E-01)
 number of electron    3071.9999213 magnetization 
 augmentation part      928.0033799 magnetization 

  free energy =  -0.197145468621E+04  energy without entropy=  -0.197158494295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4065: real time    0.1083
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  127.0195: real time   32.0912
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6191: real time    0.4074
    MIXING:  cpu time    0.1389: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.5279: real time   32.7253

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1904177E-01  (-0.1973798E-01)
 number of electron    3071.9999214 magnetization 
 augmentation part      928.0005280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4387
  1.7114  1.2813  1.0388  1.0388  0.9442  0.8485  0.7573  0.7573  0.7049  0.7049
  0.5235  0.5235  0.3461  0.3461  0.0850  0.1071  0.1217  0.3030  0.3030  0.1359
  0.1567  0.1567  0.2729  0.2590  0.2590  0.1707  0.2457  0.2264  0.2264  0.2316
  0.2316  0.1901  0.2052  0.2052  0.1951  0.1980  0.2208

  free energy =  -0.197147372798E+04  energy without entropy=  -0.197160399496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4119: real time    0.1078
    SETDIJ:  cpu time    0.3359: real time    0.0849
     EDDAV:  cpu time  124.7509: real time   31.5207
       DOS:  cpu time    0.0170: real time    0.0044
    CHARGE:  cpu time    1.6196: real time    0.4050
    MIXING:  cpu time    0.1333: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  127.2689: real time   32.1561

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2677442E-03  (-0.7886702E-03)
 number of electron    3071.9999213 magnetization 
 augmentation part      927.9996934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  1.7191  1.3018  1.0246  1.0246  0.9824  0.8540  0.7742  0.7742  0.6938  0.6938
  0.5715  0.5715  0.3977  0.3977  0.0850  0.1006  0.1216  0.2940  0.2940  0.2803
  0.2803  0.2717  0.1400  0.1546  0.1546  0.1706  0.2419  0.2419  0.2461  0.2398
  0.2247  0.2247  0.2052  0.2052  0.1940  0.1940  0.1939  0.1939

  free energy =  -0.197147346024E+04  energy without entropy=  -0.197160353570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4274: real time    0.1119
    SETDIJ:  cpu time    0.3351: real time    0.0847
     EDDAV:  cpu time  121.5721: real time   30.7313
       DOS:  cpu time    0.0183: real time    0.0047
    CHARGE:  cpu time    1.6337: real time    0.4085
    MIXING:  cpu time    0.1386: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  124.1258: real time   31.3759

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2848334E-04  (-0.1063709E-03)
 number of electron    3071.9999214 magnetization 
 augmentation part      927.9987460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4383
  1.7318  1.3046  1.0377  1.0060  1.0060  0.8477  0.7782  0.7782  0.6893  0.6893
  0.5700  0.5700  0.4589  0.4589  0.0850  0.1005  0.1149  0.2980  0.2980  0.2716
  0.2716  0.1328  0.1539  0.1539  0.2707  0.2663  0.1685  0.2409  0.2409  0.2322
  0.2322  0.1883  0.1921  0.2076  0.2076  0.2005  0.2079  0.2079  0.2240

  free energy =  -0.197147348872E+04  energy without entropy=  -0.197160349833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4169: real time    0.1095
    SETDIJ:  cpu time    0.3310: real time    0.0833
     EDDAV:  cpu time   77.6811: real time   19.7375
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   78.4442: real time   19.9341

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3082544E-04  (-0.1932054E-04)
 number of electron    3071.9999214 magnetization 
 augmentation part      927.9987460 magnetization 

  free energy =  -0.197147345789E+04  energy without entropy=  -0.197160345619E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6056: real time    0.4014
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6751: real time    2.1694
    FORCOR:  cpu time    1.0861: real time    0.2752
    FORHAR:  cpu time    0.6082: real time    0.1521
    MIXING:  cpu time    0.1480: real time    0.0370
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.47345789 eV

  energy  without entropy=    -1971.60345619  energy(sigma->0) =    -1971.51679066
 
 d Force =-0.1283864E+00[-0.247E+00,-0.939E-02]  d Energy =-0.1275617E+00-0.825E-03
 d Force =-0.9521403E+01[-0.197E+02, 0.692E+00]  d Ewald  =-0.9519300E+01-0.210E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0797: real time    0.2796


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0167: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.473458  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1945.104258 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3225: real time   10.9395
    FEWALD:  cpu time    0.1570: real time    0.0404
    ORTHCH:  cpu time   14.1420: real time    3.5358
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  648.6451: real time  165.2626


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7447: real time    0.1879
    SETDIJ:  cpu time    1.0918: real time    0.2734
     EDDAV:  cpu time  124.5350: real time   31.4978
       DOS:  cpu time    0.6659: real time    0.1666
    CHARGE:  cpu time    1.5755: real time    0.3942
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  128.6618: real time   32.5324

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.1570198E+00  (-0.1987344E-01)
 number of electron    3071.9999653 magnetization 
 augmentation part      927.9991250 magnetization 

  free energy =  -0.197131646891E+04  energy without entropy=  -0.197144927762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4458: real time    0.1185
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  126.9577: real time   32.0758
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6069: real time    0.4043
    MIXING:  cpu time    0.1264: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time  129.4786: real time   32.7155

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1938075E-01  (-0.1965108E-01)
 number of electron    3071.9999652 magnetization 
 augmentation part      927.9940338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4362
  1.6937  1.1121  1.0294  1.0294  0.8121  0.8121  0.8474  0.8474  0.6993  0.6220
  0.6220  0.4798  0.0863  0.2940  0.2940  0.1136  0.1157  0.3098  0.3098  0.1445
  0.1445  0.1732  0.1732  0.2622  0.2622  0.1890  0.1890  0.2349  0.2349  0.2414
  0.2414  0.2009  0.2146  0.2146  0.2300  0.2236

  free energy =  -0.197133584966E+04  energy without entropy=  -0.197146936651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5360: real time    0.1387
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  126.3017: real time   31.9167
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6323: real time    0.4081
    MIXING:  cpu time    0.1285: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  128.9447: real time   32.5818

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2666998E-03  (-0.8078378E-03)
 number of electron    3071.9999653 magnetization 
 augmentation part      927.9947235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4390
  1.7105  1.1130  1.0467  1.0467  0.8387  0.8387  0.8260  0.8260  0.7246  0.6173
  0.6173  0.5188  0.5188  0.0853  0.2832  0.2832  0.3101  0.3101  0.1043  0.1169
  0.1435  0.1435  0.2712  0.2401  0.2401  0.1701  0.1826  0.1837  0.1837  0.2372
  0.2372  0.2302  0.2156  0.2156  0.2194  0.2003  0.1946

  free energy =  -0.197133558296E+04  energy without entropy=  -0.197146865894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4338: real time    0.1140
    SETDIJ:  cpu time    0.3519: real time    0.0904
     EDDAV:  cpu time  127.3538: real time   32.1728
       DOS:  cpu time    0.0180: real time    0.0046
    CHARGE:  cpu time    1.6237: real time    0.4060
    MIXING:  cpu time    0.1320: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  129.9139: real time   32.8210

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2983725E-06  (-0.1162367E-03)
 number of electron    3071.9999652 magnetization 
 augmentation part      927.9934806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4378
  1.7517  1.1304  1.0847  1.0847  0.8531  0.8531  0.8182  0.8182  0.6801  0.6401
  0.6401  0.5222  0.5222  0.3270  0.2834  0.2834  0.0855  0.2939  0.1051  0.1191
  0.2500  0.2500  0.2646  0.2513  0.2513  0.1360  0.1425  0.1458  0.2343  0.2302
  0.1815  0.1851  0.1851  0.2153  0.2211  0.1987  0.1987  0.1992

  free energy =  -0.197133558325E+04  energy without entropy=  -0.197146850279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4443: real time    0.1175
    SETDIJ:  cpu time    0.3258: real time    0.0815
     EDDAV:  cpu time   79.0865: real time   20.0945
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   79.8720: real time   20.2974

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.4092779E-04  (-0.1977724E-04)
 number of electron    3071.9999652 magnetization 
 augmentation part      927.9934806 magnetization 

  free energy =  -0.197133554233E+04  energy without entropy=  -0.197146863244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6515: real time    0.4132
    FORLOC:  cpu time    0.5472: real time    0.1374
    FORNL :  cpu time    8.6548: real time    2.1638
    FORCOR:  cpu time    1.0463: real time    0.2615
    FORHAR:  cpu time    0.6053: real time    0.1514
    MIXING:  cpu time    0.1345: real time    0.0336
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.33554233 eV

  energy  without entropy=    -1971.46863244  energy(sigma->0) =    -1971.37990570
 
 d Force =-0.1384565E+00[-0.257E+00,-0.201E-01]  d Energy =-0.1379156E+00-0.541E-03
 d Force =-0.1044622E+02[-0.206E+02,-0.261E+00]  d Ewald  =-0.1044419E+02-0.203E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2873: real time    0.3605


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.335542  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.966342 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.7562: real time   11.1630
    FEWALD:  cpu time    0.1509: real time    0.0383
    ORTHCH:  cpu time   13.6880: real time    3.4237
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  664.2364: real time  169.3153


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7276: real time    0.1817
    SETDIJ:  cpu time    1.2092: real time    0.3031
     EDDAV:  cpu time  119.2147: real time   30.1640
       DOS:  cpu time    0.5170: real time    0.1294
    CHARGE:  cpu time    1.5815: real time    0.3954
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  123.3010: real time   31.1864

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.1654548E+00  (-0.1904147E-01)
 number of electron    3072.0000133 magnetization 
 augmentation part      927.9833608 magnetization 

  free energy =  -0.197117012847E+04  energy without entropy=  -0.197130717625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4201: real time    0.1099
    SETDIJ:  cpu time    0.3363: real time    0.0852
     EDDAV:  cpu time  125.6978: real time   31.7594
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6343: real time    0.4087
    MIXING:  cpu time    0.1492: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  128.2552: real time   32.4049

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1853510E-01  (-0.1914614E-01)
 number of electron    3072.0000133 magnetization 
 augmentation part      927.9902017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4384
  1.4504  1.1479  1.1479  0.9048  0.9048  0.9412  0.6695  0.6695  0.6419  0.6419
  0.5045  0.5045  0.4263  0.3452  0.2783  0.2783  0.1072  0.1155  0.2796  0.2796
  0.1383  0.1503  0.2769  0.1638  0.2486  0.2486  0.2523  0.1852  0.1852  0.1905
  0.1956  0.2000  0.2285  0.2210  0.2210

  free energy =  -0.197118866357E+04  energy without entropy=  -0.197132571522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1073
    SETDIJ:  cpu time    0.3243: real time    0.0812
     EDDAV:  cpu time  125.9968: real time   31.8332
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6186: real time    0.4048
    MIXING:  cpu time    0.1237: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  128.4917: real time   32.4623

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1433509E-04  (-0.6304936E-03)
 number of electron    3072.0000133 magnetization 
 augmentation part      927.9920485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4402
  1.4684  1.1479  1.1479  0.9091  0.9091  0.9436  0.6823  0.6823  0.6973  0.6973
  0.5238  0.5238  0.4675  0.3756  0.2791  0.2791  0.1021  0.1179  0.2928  0.2809
  0.2809  0.1383  0.1500  0.1638  0.2490  0.2490  0.2510  0.1839  0.1839  0.1858
  0.1955  0.2019  0.2289  0.2214  0.2214  0.2138

  free energy =  -0.197118867791E+04  energy without entropy=  -0.197132575660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4370: real time    0.1159
    SETDIJ:  cpu time    0.3689: real time    0.0961
     EDDAV:  cpu time  120.1899: real time   30.3771
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6380: real time    0.4097
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  122.7783: real time   31.0351

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1511624E-04  (-0.1103686E-03)
 number of electron    3072.0000133 magnetization 
 augmentation part      927.9922781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  1.4758  1.1251  1.1251  1.0115  0.9120  0.9120  0.7606  0.7606  0.6896  0.6896
  0.5653  0.5653  0.4635  0.3796  0.2762  0.2762  0.1013  0.1148  0.2817  0.2817
  0.1375  0.1475  0.2716  0.2716  0.1648  0.2488  0.2488  0.2360  0.2360  0.1810
  0.1810  0.1890  0.1969  0.1969  0.2060  0.2220  0.2220

  free energy =  -0.197118866279E+04  energy without entropy=  -0.197132558275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5174: real time    0.1475
    SETDIJ:  cpu time    0.3372: real time    0.0853
     EDDAV:  cpu time   80.4322: real time   20.4274
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   81.3037: real time   20.6645

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2713833E-04  (-0.2799085E-04)
 number of electron    3072.0000133 magnetization 
 augmentation part      927.9922781 magnetization 

  free energy =  -0.197118863565E+04  energy without entropy=  -0.197132558352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6020: real time    0.4006
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6450: real time    2.1621
    FORCOR:  cpu time    1.0458: real time    0.2612
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1314: real time    0.0328
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.18863565 eV

  energy  without entropy=    -1971.32558352  energy(sigma->0) =    -1971.23428494
 
 d Force =-0.1472788E+00[-0.266E+00,-0.281E-01]  d Energy =-0.1469067E+00-0.372E-03
 d Force =-0.1112573E+02[-0.213E+02,-0.971E+00]  d Ewald  =-0.1112387E+02-0.186E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1732: real time    0.3110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0240: real time    0.0098

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.188636  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.819435 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2246: real time   11.0077
    FEWALD:  cpu time    0.1508: real time    0.0383
    ORTHCH:  cpu time   13.7075: real time    3.4307
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  651.1540: real time  165.9957


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2954: real time    0.3259
    SETDIJ:  cpu time    1.2681: real time    0.3171
     EDDAV:  cpu time  119.3026: real time   30.1687
       DOS:  cpu time    0.6465: real time    0.1617
    CHARGE:  cpu time    1.5805: real time    0.3952
    MIXING:  cpu time    0.0480: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  124.1440: real time   31.3815

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1730034E+00  (-0.1705793E-01)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.9977719 magnetization 

  free energy =  -0.197101565939E+04  energy without entropy=  -0.197115755399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4227: real time    0.1127
    SETDIJ:  cpu time    0.3279: real time    0.0822
     EDDAV:  cpu time  127.0950: real time   32.1166
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6224: real time    0.4060
    MIXING:  cpu time    0.1388: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  129.6226: real time   32.7562

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1760438E-01  (-0.1799639E-01)
 number of electron    3072.0000366 magnetization 
 augmentation part      927.9914228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4369
  1.4665  1.0971  1.0971  1.0461  0.9215  0.9215  0.8030  0.8030  0.6980  0.6980
  0.6178  0.6178  0.4747  0.3667  0.3667  0.0990  0.2726  0.2726  0.1167  0.2921
  0.2921  0.1398  0.1442  0.1550  0.1644  0.2660  0.2426  0.2426  0.2535  0.1884
  0.1884  0.1959  0.1959  0.2336  0.2305  0.2088  0.2088  0.2229  0.2178

  free energy =  -0.197103326377E+04  energy without entropy=  -0.197117446425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1073
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  120.5052: real time   30.4605
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6393: real time    0.4099
    MIXING:  cpu time    0.1384: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  123.0345: real time   31.1013

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2734727E-03  (-0.6999092E-03)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.9892975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4153
  1.1961  1.1961  0.9410  0.9410  0.8061  0.8061  0.7315  0.6523  0.6523  0.5279
  0.5279  0.4250  0.4250  0.2648  0.2648  0.1018  0.3170  0.2538  0.2538  0.2719
  0.2719  0.1379  0.1546  0.1546  0.1620  0.1698  0.2405  0.1848  0.2222  0.2222
  0.1972  0.2009  0.2220  0.2220  0.2150

  free energy =  -0.197103299030E+04  energy without entropy=  -0.197117447227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4119: real time    0.1054
    SETDIJ:  cpu time    0.3335: real time    0.0837
     EDDAV:  cpu time  120.6044: real time   30.4881
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6198: real time    0.4050
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  123.1128: real time   31.1176

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4761992E-04  (-0.1218938E-03)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.9895465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4127
  1.1849  1.1849  0.9430  0.9430  0.8276  0.8276  0.7755  0.6477  0.6477  0.5341
  0.5341  0.4570  0.4570  0.2608  0.2608  0.1024  0.2962  0.2962  0.2482  0.2482
  0.1315  0.1471  0.1508  0.1508  0.1621  0.2635  0.1893  0.1893  0.2468  0.2323
  0.2323  0.2052  0.2103  0.2311  0.2162  0.2218

  free energy =  -0.197103303792E+04  energy without entropy=  -0.197117475119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4121: real time    0.1113
    SETDIJ:  cpu time    0.3334: real time    0.0841
     EDDAV:  cpu time   83.1010: real time   21.0959
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   83.8638: real time   21.2958

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.6496406E-04  (-0.3975101E-04)
 number of electron    3072.0000367 magnetization 
 augmentation part      927.9895465 magnetization 

  free energy =  -0.197103297295E+04  energy without entropy=  -0.197117455854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6153: real time    0.4039
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6284: real time    2.1577
    FORCOR:  cpu time    1.0514: real time    0.2634
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1253: real time    0.0313
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1971.03297295 eV

  energy  without entropy=    -1971.17455854  energy(sigma->0) =    -1971.08016815
 
 d Force =-0.1554530E+00[-0.275E+00,-0.361E-01]  d Energy =-0.1556627E+00 0.210E-03
 d Force =-0.1154219E+02[-0.217E+02,-0.142E+01]  d Ewald  =-0.1154059E+02-0.160E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0814: real time    0.2801


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0070: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1971.032973  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.663773 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5783: real time   10.9351
    FEWALD:  cpu time    0.1569: real time    0.0397
    ORTHCH:  cpu time   13.9716: real time    3.4923
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  650.7233: real time  165.7053


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7003: real time    0.1801
    SETDIJ:  cpu time    0.3467: real time    0.0846
     EDDAV:  cpu time  123.2037: real time   31.1786
       DOS:  cpu time    0.5028: real time    0.1258
    CHARGE:  cpu time    1.5643: real time    0.3913
    MIXING:  cpu time    0.0481: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  126.3683: real time   31.9731

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1809369E+00  (-0.1700789E-01)
 number of electron    3072.0000411 magnetization 
 augmentation part      927.9838617 magnetization 

  free energy =  -0.197085210098E+04  energy without entropy=  -0.197099811079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4279: real time    0.1123
    SETDIJ:  cpu time    0.3568: real time    0.0918
     EDDAV:  cpu time  125.3954: real time   31.6884
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6355: real time    0.4090
    MIXING:  cpu time    0.1335: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  127.9673: real time   32.3395

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1860359E-01  (-0.1868692E-01)
 number of electron    3072.0000412 magnetization 
 augmentation part      927.9800292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4130
  1.1943  1.1943  0.8904  0.8904  0.8907  0.8907  0.8042  0.7171  0.7171  0.5428
  0.5428  0.4887  0.4887  0.3773  0.2623  0.2623  0.0960  0.1099  0.1364  0.2590
  0.2590  0.2751  0.2751  0.1548  0.1548  0.1632  0.2698  0.1861  0.1888  0.2297
  0.2297  0.2411  0.2000  0.2299  0.2299  0.2174  0.2174  0.2174

  free energy =  -0.197087070458E+04  energy without entropy=  -0.197101821663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4159: real time    0.1117
    SETDIJ:  cpu time    0.3272: real time    0.0821
     EDDAV:  cpu time  121.7982: real time   30.7842
       DOS:  cpu time    0.0164: real time    0.0042
    CHARGE:  cpu time    1.6194: real time    0.4049
    MIXING:  cpu time    0.1364: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  124.3129: real time   31.4211

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4295555E-03  (-0.7494033E-03)
 number of electron    3072.0000411 magnetization 
 augmentation part      927.9828435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4182
  1.2191  1.2191  0.9215  0.9215  0.9068  0.9068  0.8060  0.7069  0.7069  0.5880
  0.5880  0.4860  0.4860  0.4998  0.3577  0.0933  0.2639  0.2639  0.1131  0.1359
  0.2593  0.2593  0.1537  0.1537  0.2618  0.2618  0.2384  0.2384  0.1650  0.2410
  0.2298  0.2298  0.2209  0.2209  0.2138  0.2048  0.1894  0.1894  0.1882

  free energy =  -0.197087027502E+04  energy without entropy=  -0.197101664405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4031: real time    0.1073
    SETDIJ:  cpu time    0.3341: real time    0.0843
     EDDAV:  cpu time  120.6155: real time   30.4911
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6260: real time    0.4066
    MIXING:  cpu time    0.1491: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  123.1456: real time   31.1311

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.3774511E-04  (-0.1029317E-03)
 number of electron    3072.0000411 magnetization 
 augmentation part      927.9823361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4081
  1.1442  1.1442  0.9641  0.9641  0.8554  0.8169  0.6644  0.6644  0.6188  0.6188
  0.4123  0.4123  0.4290  0.0942  0.2841  0.2841  0.1208  0.2412  0.2412  0.1402
  0.2587  0.2587  0.1513  0.1611  0.1673  0.1819  0.2445  0.2361  0.2361  0.2364
  0.1992  0.1992  0.2110  0.2110  0.2162

  free energy =  -0.197087031276E+04  energy without entropy=  -0.197101696130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4259: real time    0.1116
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time   81.4572: real time   20.6896
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   82.2263: real time   20.8872

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2699450E-04  (-0.2657609E-04)
 number of electron    3072.0000411 magnetization 
 augmentation part      927.9823361 magnetization 

  free energy =  -0.197087028577E+04  energy without entropy=  -0.197101686644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6021: real time    0.4006
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6153: real time    2.1548
    FORCOR:  cpu time    1.0495: real time    0.2624
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1205: real time    0.0301
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.87028577 eV

  energy  without entropy=    -1971.01686644  energy(sigma->0) =    -1970.91914599
 
 d Force =-0.1621769E+00[-0.282E+00,-0.427E-01]  d Energy =-0.1626872E+00 0.510E-03
 d Force =-0.1168277E+02[-0.218E+02,-0.160E+01]  d Ewald  =-0.1168142E+02-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1432: real time    0.3012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0235: real time    0.0084

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.870286  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.501086 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.1401: real time   10.9799
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   13.9852: real time    3.4974
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  650.8324: real time  165.9330


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7122: real time    0.1798
    SETDIJ:  cpu time    1.5151: real time    0.4243
     EDDAV:  cpu time  124.2066: real time   31.3840
       DOS:  cpu time    0.0048: real time    0.0051
    CHARGE:  cpu time    1.6485: real time    0.4151
    MIXING:  cpu time    0.0461: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  128.1361: real time   32.4207

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1862283E+00  (-0.1798589E-01)
 number of electron    3072.0000439 magnetization 
 augmentation part      927.9712004 magnetization 

  free energy =  -0.197068408444E+04  energy without entropy=  -0.197083705119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4327: real time    0.1130
    SETDIJ:  cpu time    0.3277: real time    0.0821
     EDDAV:  cpu time  126.9604: real time   32.0760
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6166: real time    0.4042
    MIXING:  cpu time    0.1298: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  129.4845: real time   32.7120

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1958755E-01  (-0.1983995E-01)
 number of electron    3072.0000441 magnetization 
 augmentation part      927.9761854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4068
  1.1336  1.1336  1.0043  1.0043  0.8669  0.8115  0.6472  0.6472  0.6665  0.6665
  0.5148  0.4091  0.4091  0.3248  0.2953  0.2953  0.0954  0.1114  0.2611  0.2611
  0.1410  0.1458  0.2630  0.1625  0.1664  0.2416  0.2416  0.1756  0.2444  0.2384
  0.2336  0.2082  0.2082  0.1927  0.2194  0.2075  0.2018

  free energy =  -0.197070367200E+04  energy without entropy=  -0.197085622306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4062: real time    0.1092
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  128.2141: real time   32.3917
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6355: real time    0.4089
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  130.7333: real time   33.0295

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.3026730E-03  (-0.7415779E-03)
 number of electron    3072.0000440 magnetization 
 augmentation part      927.9717957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4097
  1.1304  1.1304  1.0358  1.0358  0.8664  0.8040  0.6340  0.6340  0.6621  0.6621
  0.5689  0.5689  0.4077  0.4077  0.2910  0.2910  0.3126  0.1007  0.0921  0.2516
  0.2516  0.1354  0.2607  0.1447  0.1516  0.1574  0.2383  0.2383  0.1822  0.1822
  0.2345  0.2345  0.2330  0.2107  0.2107  0.2113  0.2014  0.2014

  free energy =  -0.197070336932E+04  energy without entropy=  -0.197085610811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4233: real time    0.1106
    SETDIJ:  cpu time    0.3302: real time    0.0830
     EDDAV:  cpu time  121.8703: real time   30.8038
       DOS:  cpu time    0.0166: real time    0.0042
    CHARGE:  cpu time    1.6210: real time    0.4054
    MIXING:  cpu time    0.1375: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  124.3986: real time   31.4413

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1862086E-04  (-0.1128116E-03)
 number of electron    3072.0000440 magnetization 
 augmentation part      927.9752572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4094
  1.1253  1.1253  1.0597  1.0597  0.8751  0.6375  0.6375  0.7566  0.7566  0.6628
  0.6628  0.5432  0.4022  0.4022  0.0862  0.0974  0.2951  0.2951  0.3164  0.2445
  0.2445  0.1370  0.1433  0.1511  0.1570  0.2550  0.2550  0.2405  0.2405  0.2390
  0.2390  0.1796  0.1796  0.2322  0.2104  0.2104  0.2096  0.2006  0.2018

  free energy =  -0.197070338795E+04  energy without entropy=  -0.197085605934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4279: real time    0.1125
    SETDIJ:  cpu time    0.3259: real time    0.0817
     EDDAV:  cpu time   80.4121: real time   20.4278
       DOS:  cpu time    0.0351: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   81.2319: real time   20.6425

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4089164E-04  (-0.2306084E-04)
 number of electron    3072.0000440 magnetization 
 augmentation part      927.9752572 magnetization 

  free energy =  -0.197070334705E+04  energy without entropy=  -0.197085601440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5978: real time    0.4004
    FORLOC:  cpu time    0.5542: real time    0.1372
    FORNL :  cpu time    8.6331: real time    2.1592
    FORCOR:  cpu time    1.0488: real time    0.2621
    FORHAR:  cpu time    0.6100: real time    0.1527
    MIXING:  cpu time    0.1479: real time    0.0370
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.70334705 eV

  energy  without entropy=    -1970.85601440  energy(sigma->0) =    -1970.75423617
 
 d Force =-0.1668365E+00[-0.286E+00,-0.478E-01]  d Energy =-0.1669387E+00 0.102E-03
 d Force =-0.1155369E+02[-0.216E+02,-0.150E+01]  d Ewald  =-0.1155262E+02-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0694: real time    0.2763


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0274: real time    0.0096

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.703347  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.334147 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3972: real time   10.9757
    FEWALD:  cpu time    0.1496: real time    0.0379
    ORTHCH:  cpu time   14.0855: real time    3.5229
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  660.8478: real time  168.3691


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time    1.9179: real time    0.4946
    SETDIJ:  cpu time    1.5389: real time    0.3977
     EDDAV:  cpu time  119.1129: real time   30.1332
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.5862: real time    0.3966
    MIXING:  cpu time    0.0488: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time  124.2240: real time   31.4395

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1891515E+00  (-0.1954855E-01)
 number of electron    3072.0000561 magnetization 
 augmentation part      927.9744906 magnetization 

  free energy =  -0.197051423644E+04  energy without entropy=  -0.197067419550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4288: real time    0.1121
    SETDIJ:  cpu time    0.3271: real time    0.0819
     EDDAV:  cpu time  127.4021: real time   32.1823
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6385: real time    0.4097
    MIXING:  cpu time    0.1250: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  129.9389: real time   32.8216

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2114896E-01  (-0.2099985E-01)
 number of electron    3072.0000560 magnetization 
 augmentation part      927.9695884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4080
  1.0287  1.0287  1.0165  1.0165  0.7425  0.7425  0.6727  0.6727  0.6755  0.6755
  0.5498  0.4860  0.3718  0.3718  0.0837  0.2785  0.2785  0.1125  0.2964  0.2631
  0.2631  0.1446  0.1502  0.1629  0.1648  0.2582  0.1841  0.2391  0.2391  0.2341
  0.2341  0.1991  0.2013  0.2118  0.2118  0.2259

  free energy =  -0.197053538539E+04  energy without entropy=  -0.197069422962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4403: real time    0.1157
    SETDIJ:  cpu time    0.3327: real time    0.0838
     EDDAV:  cpu time  126.7702: real time   32.0302
       DOS:  cpu time    0.0183: real time    0.0047
    CHARGE:  cpu time    1.6168: real time    0.4045
    MIXING:  cpu time    0.1293: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.3076: real time   32.6714

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.5873891E-03  (-0.9024437E-03)
 number of electron    3072.0000560 magnetization 
 augmentation part      927.9702454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4124
  1.0423  1.0423  1.0142  1.0142  0.7589  0.7589  0.7356  0.6496  0.6496  0.6530
  0.6530  0.5053  0.5053  0.3565  0.3565  0.0837  0.1088  0.2481  0.2481  0.2957
  0.1402  0.1495  0.1563  0.1563  0.2629  0.2629  0.2663  0.1786  0.1841  0.2543
  0.2035  0.2054  0.2379  0.2379  0.2327  0.2327  0.2178

  free energy =  -0.197053479801E+04  energy without entropy=  -0.197069462491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4060: real time    0.1078
    SETDIJ:  cpu time    0.3345: real time    0.0844
     EDDAV:  cpu time  126.2228: real time   31.8868
       DOS:  cpu time    0.0175: real time    0.0045
    CHARGE:  cpu time    1.6356: real time    0.4089
    MIXING:  cpu time    0.1303: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  128.7446: real time   32.5255

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.4066172E-04  (-0.1251107E-03)
 number of electron    3072.0000560 magnetization 
 augmentation part      927.9709733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4125
  1.0578  1.0578  1.0101  1.0101  0.8283  0.8283  0.7417  0.6558  0.6558  0.6446
  0.6446  0.5330  0.5330  0.3565  0.3565  0.0845  0.1071  0.2430  0.2430  0.2957
  0.1388  0.1509  0.1509  0.1504  0.2615  0.2615  0.2701  0.1823  0.1823  0.2486
  0.2423  0.2423  0.2366  0.2366  0.2007  0.2070  0.2085  0.2176

  free energy =  -0.197053483867E+04  energy without entropy=  -0.197069457415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1090
    SETDIJ:  cpu time    0.3696: real time    0.0935
     EDDAV:  cpu time   77.6169: real time   19.7228
       DOS:  cpu time    0.5382: real time   75.4408
    --------------------------------------------
      LOOP:  cpu time   78.9297: real time   95.3739

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4899147E-04  (-0.2208050E-04)
 number of electron    3072.0000560 magnetization 
 augmentation part      927.9709733 magnetization 

  free energy =  -0.197053478968E+04  energy without entropy=  -0.197069443315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5440: real time    0.3877
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.4810: real time    2.1220
    FORCOR:  cpu time    1.0927: real time    0.2758
    FORHAR:  cpu time    0.6082: real time    0.1521
    MIXING:  cpu time    0.1354: real time    0.0339
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.53478968 eV

  energy  without entropy=    -1970.69443315  energy(sigma->0) =    -1970.58800417
 
 d Force =-0.1688663E+00[-0.288E+00,-0.501E-01]  d Energy =-0.1685574E+00-0.309E-03
 d Force =-0.1115599E+02[-0.212E+02,-0.113E+01]  d Ewald  =-0.1115526E+02-0.737E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0744: real time    0.2779


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0215: real time    0.0098

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.534790  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1944.165589 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4276: real time   10.8962
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   14.1568: real time    3.5384
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  658.3753: real time  243.1494


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7208: real time    0.1947
    SETDIJ:  cpu time    1.3527: real time    0.3387
     EDDAV:  cpu time  124.9336: real time   31.5773
       DOS:  cpu time    0.3786: real time    0.1868
    CHARGE:  cpu time    1.5626: real time    0.3931
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  128.9984: real time   32.7032

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1893519E+00  (-0.1868227E-01)
 number of electron    3072.0000729 magnetization 
 augmentation part      927.9673273 magnetization 

  free energy =  -0.197034548680E+04  energy without entropy=  -0.197051295953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4005: real time    0.1075
    SETDIJ:  cpu time    0.3309: real time    0.0832
     EDDAV:  cpu time  125.1734: real time   31.6283
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6201: real time    0.4051
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  127.6933: real time   32.2664

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2023742E-01  (-0.2058614E-01)
 number of electron    3072.0000729 magnetization 
 augmentation part      927.9672492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4016
  1.1115  1.1115  0.9006  0.9006  0.7630  0.7630  0.6772  0.6772  0.5088  0.5088
  0.5009  0.5009  0.3264  0.3264  0.3590  0.0872  0.1198  0.2973  0.2665  0.2665
  0.1387  0.1590  0.1590  0.2495  0.2495  0.1728  0.1859  0.1859  0.2346  0.2346
  0.2366  0.2136  0.2217  0.2217  0.2181

  free energy =  -0.197036572422E+04  energy without entropy=  -0.197053321035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4114: real time    0.1077
    SETDIJ:  cpu time    0.3355: real time    0.0848
     EDDAV:  cpu time  121.5777: real time   30.7295
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6301: real time    0.4076
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  124.0953: real time   31.3649

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5229237E-04  (-0.5170446E-03)
 number of electron    3072.0000729 magnetization 
 augmentation part      927.9655679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4063
  1.1342  1.1342  0.9129  0.9129  0.6767  0.6767  0.7571  0.7571  0.7287  0.5551
  0.5551  0.3371  0.3371  0.3846  0.3846  0.0859  0.3482  0.1200  0.2511  0.2511
  0.1387  0.2727  0.2727  0.1596  0.1596  0.1709  0.1820  0.1820  0.2023  0.2344
  0.2344  0.2353  0.2129  0.2215  0.2215  0.2243

  free energy =  -0.197036577651E+04  energy without entropy=  -0.197053368308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1062
    SETDIJ:  cpu time    0.3373: real time    0.0854
     EDDAV:  cpu time  112.6379: real time   28.4917
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  113.3981: real time   28.6874

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) :-0.1251837E-04  (-0.8283861E-04)
 number of electron    3072.0000729 magnetization 
 augmentation part      927.9655679 magnetization 

  free energy =  -0.197036578903E+04  energy without entropy=  -0.197053339450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5950: real time    0.3988
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6404: real time    2.1611
    FORCOR:  cpu time    1.0482: real time    0.2617
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1249: real time    0.0312
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.36578903 eV

  energy  without entropy=    -1970.53339450  energy(sigma->0) =    -1970.42165752
 
 d Force =-0.1695643E+00[-0.289E+00,-0.503E-01]  d Energy =-0.1690006E+00-0.564E-03
 d Force =-0.1051392E+02[-0.205E+02,-0.516E+00]  d Ewald  =-0.1051342E+02-0.507E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0655: real time    0.2752


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0178: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.365789  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.996589 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4007: real time   10.9070
    FEWALD:  cpu time    0.1515: real time    0.0385
    ORTHCH:  cpu time   13.6682: real time    3.4183
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time  561.0782: real time  175.8782


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6882: real time    0.1737
    SETDIJ:  cpu time    1.1214: real time    0.2806
     EDDAV:  cpu time  124.2540: real time   31.4185
       DOS:  cpu time    0.4786: real time    0.1966
    CHARGE:  cpu time    1.5571: real time    0.3921
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  128.1504: real time   32.4745

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) : 0.1878339E+00  (-0.1789135E-01)
 number of electron    3072.0000605 magnetization 
 augmentation part      927.9571703 magnetization 

  free energy =  -0.197017794262E+04  energy without entropy=  -0.197035499315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4114: real time    0.1097
    SETDIJ:  cpu time    0.3344: real time    0.0847
     EDDAV:  cpu time  125.1621: real time   31.6232
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6144: real time    0.4036
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  127.6698: real time   32.2579

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1952971E-01  (-0.1981847E-01)
 number of electron    3072.0000604 magnetization 
 augmentation part      927.9572888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4005
  1.1486  1.1486  0.9163  0.9163  0.7007  0.7007  0.7575  0.7575  0.7369  0.5852
  0.5852  0.3340  0.3340  0.3733  0.3733  0.0841  0.2704  0.2704  0.3121  0.1192
  0.1283  0.2888  0.2757  0.2757  0.1487  0.1619  0.1619  0.1726  0.1782  0.2038
  0.2083  0.2083  0.2226  0.2226  0.2365  0.2365  0.2341  0.2286

  free energy =  -0.197019747233E+04  energy without entropy=  -0.197037471889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4055: real time    0.1089
    SETDIJ:  cpu time    0.3290: real time    0.0826
     EDDAV:  cpu time  121.1400: real time   30.6205
       DOS:  cpu time    0.0160: real time    0.0041
    CHARGE:  cpu time    1.6386: real time    0.4090
    MIXING:  cpu time    0.1383: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  123.6671: real time   31.2596

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1497816E-03  (-0.6578586E-03)
 number of electron    3072.0000604 magnetization 
 augmentation part      927.9586812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4071
  1.1606  1.1606  0.9773  0.9773  0.7216  0.7216  0.7669  0.7669  0.6253  0.6253
  0.6244  0.4761  0.4761  0.3355  0.3355  0.3604  0.3604  0.0843  0.1105  0.2599
  0.2599  0.1264  0.1466  0.2649  0.2649  0.1639  0.1639  0.1738  0.1738  0.1965
  0.2069  0.2069  0.2380  0.2380  0.2147  0.2253  0.2253  0.2249  0.2357

  free energy =  -0.197019732255E+04  energy without entropy=  -0.197037446337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4262: real time    0.1122
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  120.0139: real time   30.3337
       DOS:  cpu time    0.0177: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time  120.7839: real time   30.5320

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1920317E-04  (-0.8872627E-04)
 number of electron    3072.0000604 magnetization 
 augmentation part      927.9586812 magnetization 

  free energy =  -0.197019734175E+04  energy without entropy=  -0.197037440318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5960: real time    0.4015
    FORLOC:  cpu time    0.5577: real time    0.1384
    FORNL :  cpu time    8.6607: real time    2.1638
    FORCOR:  cpu time    1.0467: real time    0.2623
    FORHAR:  cpu time    0.6061: real time    0.1515
    MIXING:  cpu time    0.1483: real time    0.0371
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.19734175 eV

  energy  without entropy=    -1970.37440318  energy(sigma->0) =    -1970.25636223
 
 d Force =-0.1694147E+00[-0.289E+00,-0.499E-01]  d Energy =-0.1684473E+00-0.967E-03
 d Force =-0.9646041E+01[-0.196E+02, 0.331E+00]  d Ewald  =-0.9645880E+01-0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0844: real time    0.2811


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0211: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.197342  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.828142 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4692: real time   11.0111
    FEWALD:  cpu time    0.1503: real time    0.0381
    ORTHCH:  cpu time   14.1960: real time    3.5505
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  567.3139: real time  144.7080


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7160: real time    0.1785
    SETDIJ:  cpu time    1.3505: real time    0.3387
     EDDAV:  cpu time  128.6882: real time   32.5833
       DOS:  cpu time    0.3386: real time    0.0848
    CHARGE:  cpu time    1.5691: real time    0.3934
    MIXING:  cpu time    0.0460: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  132.7109: real time   33.5909

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1864829E+00  (-0.1779254E-01)
 number of electron    3072.0000228 magnetization 
 augmentation part      927.9553318 magnetization 

  free energy =  -0.197001083969E+04  energy without entropy=  -0.197019848173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1078
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  127.1357: real time   32.1210
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6165: real time    0.4042
    MIXING:  cpu time    0.1247: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  129.6231: real time   32.7506

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2124284E-01  (-0.2041451E-01)
 number of electron    3072.0000229 magnetization 
 augmentation part      927.9493606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3964
  1.1030  1.1030  0.9371  0.9371  0.7195  0.7195  0.7049  0.7049  0.6280  0.4542
  0.4542  0.4599  0.4599  0.3721  0.0886  0.3167  0.1266  0.1266  0.2467  0.2467
  0.2559  0.2559  0.1465  0.1562  0.1673  0.1777  0.1777  0.2576  0.2435  0.2435
  0.2028  0.2028  0.2173  0.2173  0.2198  0.2208

  free energy =  -0.197003208253E+04  energy without entropy=  -0.197021913009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4097: real time    0.1084
    SETDIJ:  cpu time    0.3259: real time    0.0816
     EDDAV:  cpu time  126.7796: real time   32.0289
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6354: real time    0.4091
    MIXING:  cpu time    0.1284: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.2957: real time   32.6644

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1647331E-02  (-0.1466931E-02)
 number of electron    3072.0000228 magnetization 
 augmentation part      927.9554237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4005
  1.1005  1.1005  0.9575  0.9575  0.7481  0.7481  0.7220  0.7220  0.6275  0.5337
  0.5337  0.4483  0.4483  0.3694  0.0889  0.3204  0.3204  0.1178  0.2426  0.2426
  0.1327  0.1407  0.2643  0.2643  0.1532  0.1622  0.2480  0.2480  0.1695  0.1837
  0.1837  0.2313  0.2313  0.2069  0.2176  0.2157  0.2157

  free energy =  -0.197003043520E+04  energy without entropy=  -0.197021787353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4131: real time    0.1085
    SETDIJ:  cpu time    0.3677: real time    0.0955
     EDDAV:  cpu time  127.0186: real time   32.0905
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6127: real time    0.4032
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  129.5630: real time   32.7356

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.6036140E-04  (-0.1707391E-03)
 number of electron    3072.0000228 magnetization 
 augmentation part      927.9539650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4026
  1.0968  1.0968  0.9642  0.9642  0.8127  0.8127  0.7333  0.7333  0.6264  0.5576
  0.5576  0.4727  0.4727  0.3703  0.3261  0.3261  0.0870  0.1167  0.2426  0.2426
  0.2690  0.2690  0.1346  0.1410  0.1542  0.2455  0.2455  0.2297  0.2297  0.2332
  0.1643  0.2181  0.2099  0.2099  0.1710  0.1745  0.1928  0.1928

  free energy =  -0.197003049556E+04  energy without entropy=  -0.197021791619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4122: real time    0.1089
    SETDIJ:  cpu time    0.3322: real time    0.0838
     EDDAV:  cpu time   82.8177: real time   21.0263
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   83.5786: real time   21.2232

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3667182E-04  (-0.2809373E-04)
 number of electron    3072.0000228 magnetization 
 augmentation part      927.9539650 magnetization 

  free energy =  -0.197003045889E+04  energy without entropy=  -0.197021787026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6136: real time    0.4035
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6280: real time    2.1582
    FORCOR:  cpu time    1.0444: real time    0.2608
    FORHAR:  cpu time    0.6072: real time    0.1518
    MIXING:  cpu time    0.1350: real time    0.0338
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.03045889 eV

  energy  without entropy=    -1970.21787026  energy(sigma->0) =    -1970.09292935
 
 d Force =-0.1672654E+00[-0.286E+00,-0.488E-01]  d Energy =-0.1668829E+00-0.382E-03
 d Force =-0.8598641E+01[-0.186E+02, 0.136E+01]  d Ewald  =-0.8598685E+01 0.441E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0886: real time    0.2828


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0178: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.030459  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.661259 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.0987: real time   10.9195
    FEWALD:  cpu time    0.1511: real time    0.0384
    ORTHCH:  cpu time   14.0493: real time    3.5136
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  671.2676: real time  171.0115


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3900: real time    0.0999
    SETDIJ:  cpu time    1.3009: real time    0.3256
     EDDAV:  cpu time  126.0133: real time   31.9304
       DOS:  cpu time    0.3489: real time    0.0873
    CHARGE:  cpu time    1.5926: real time    0.3982
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  129.6956: real time   32.8541

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1834083E+00  (-0.1871588E-01)
 number of electron    3071.9999821 magnetization 
 augmentation part      927.9529683 magnetization 

  free energy =  -0.196984708725E+04  energy without entropy=  -0.197004472569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4171: real time    0.1089
    SETDIJ:  cpu time    0.3311: real time    0.0832
     EDDAV:  cpu time  127.0711: real time   32.1004
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6423: real time    0.4106
    MIXING:  cpu time    0.1485: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  129.6279: real time   32.7449

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2115802E-01  (-0.2137678E-01)
 number of electron    3071.9999821 magnetization 
 augmentation part      927.9499356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4070
  1.0649  1.0649  0.9484  0.9484  0.8987  0.8049  0.8049  0.6632  0.6632  0.5009
  0.5009  0.4078  0.4078  0.3794  0.0919  0.2753  0.2753  0.2263  0.2263  0.1287
  0.1374  0.1491  0.1491  0.1589  0.2455  0.2401  0.2401  0.1841  0.1841  0.1906
  0.2284  0.2111  0.2111  0.2198  0.2143

  free energy =  -0.196986824526E+04  energy without entropy=  -0.197006694158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4309: real time    0.1133
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time  118.2408: real time   29.8931
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6120: real time    0.4060
    MIXING:  cpu time    0.1262: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time  120.7525: real time   30.5290

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2569823E-03  (-0.7542209E-03)
 number of electron    3071.9999821 magnetization 
 augmentation part      927.9469253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4075
  1.0703  1.0703  0.9453  0.9453  0.8991  0.8067  0.8067  0.6658  0.6658  0.4950
  0.4950  0.4838  0.4113  0.4113  0.3766  0.0916  0.1270  0.1361  0.1490  0.1490
  0.1541  0.2315  0.2315  0.2567  0.2567  0.1831  0.1831  0.1973  0.1973  0.2395
  0.2340  0.2340  0.2153  0.2153  0.2194  0.2194

  free energy =  -0.196986798828E+04  energy without entropy=  -0.197006591053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4338: real time    0.1122
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  121.6814: real time   30.7535
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6241: real time    0.4073
    MIXING:  cpu time    0.1272: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  124.2121: real time   31.3909

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.1164764E-04  (-0.1163401E-03)
 number of electron    3071.9999821 magnetization 
 augmentation part      927.9479227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4091
  1.0718  1.0718  0.9680  0.9680  0.8968  0.8509  0.8509  0.6820  0.6820  0.4929
  0.4929  0.5705  0.4154  0.4154  0.3768  0.0923  0.1240  0.2378  0.2378  0.1360
  0.1360  0.1515  0.1515  0.2492  0.2492  0.2497  0.2497  0.1807  0.1807  0.2191
  0.2191  0.1971  0.1971  0.2244  0.2244  0.2122  0.2122

  free energy =  -0.196986799993E+04  energy without entropy=  -0.197006590336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4066: real time    0.1066
    SETDIJ:  cpu time    0.3353: real time    0.0847
     EDDAV:  cpu time   77.5633: real time   19.7144
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   78.3229: real time   19.9097

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3316009E-04  (-0.1920470E-04)
 number of electron    3071.9999821 magnetization 
 augmentation part      927.9479227 magnetization 

  free energy =  -0.196986796677E+04  energy without entropy=  -0.197006601589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5995: real time    0.3999
    FORLOC:  cpu time    0.5500: real time    0.1375
    FORNL :  cpu time    8.6450: real time    2.1623
    FORCOR:  cpu time    1.0513: real time    0.2630
    FORHAR:  cpu time    0.6069: real time    0.1517
    MIXING:  cpu time    0.1304: real time    0.0326
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.86796677 eV

  energy  without entropy=    -1970.06601589  energy(sigma->0) =    -1969.93398314
 
 d Force =-0.1628289E+00[-0.281E+00,-0.445E-01]  d Energy =-0.1624921E+00-0.337E-03
 d Force =-0.7403574E+01[-0.174E+02, 0.256E+01]  d Ewald  =-0.7403756E+01 0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0929: real time    0.2843


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0324: real time    0.0129

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.867967  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.498767 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3471: real time   10.9621
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   14.0066: real time    3.5032
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  649.6247: real time  165.5855


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7089: real time    0.1798
    SETDIJ:  cpu time    1.1270: real time    0.2838
     EDDAV:  cpu time  128.4298: real time   32.4990
       DOS:  cpu time    0.4082: real time    0.1468
    CHARGE:  cpu time    1.5682: real time    0.3944
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  132.2926: real time   33.5166

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1790135E+00  (-0.1941275E-01)
 number of electron    3071.9999762 magnetization 
 augmentation part      927.9390693 magnetization 

  free energy =  -0.196968898643E+04  energy without entropy=  -0.196989767179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4335: real time    0.1150
    SETDIJ:  cpu time    0.3272: real time    0.0819
     EDDAV:  cpu time  127.5482: real time   32.2210
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6197: real time    0.4050
    MIXING:  cpu time    0.1385: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  130.0840: real time   32.8618

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2133373E-01  (-0.2165403E-01)
 number of electron    3071.9999761 magnetization 
 augmentation part      927.9356479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4121
  1.0041  1.0041  1.0638  1.0638  0.9370  0.9370  0.8962  0.4993  0.4993  0.6240
  0.6240  0.6100  0.6100  0.3852  0.3852  0.3844  0.0925  0.1231  0.1375  0.1467
  0.1467  0.2329  0.2329  0.1543  0.1604  0.2575  0.2575  0.1860  0.1934  0.1934
  0.2417  0.2417  0.2421  0.2170  0.2170  0.2316  0.2051  0.2157  0.2157

  free energy =  -0.196971032016E+04  energy without entropy=  -0.196991797528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4527: real time    0.1181
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  123.3222: real time   31.1637
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6310: real time    0.4078
    MIXING:  cpu time    0.1487: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  125.8981: real time   31.8128

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.3519583E-03  (-0.8170765E-03)
 number of electron    3071.9999761 magnetization 
 augmentation part      927.9373455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3945
  1.0658  1.0658  1.0130  1.0130  0.6919  0.6919  0.6944  0.6944  0.6752  0.4508
  0.4508  0.3359  0.3359  0.3673  0.3673  0.0988  0.1260  0.1304  0.1384  0.2457
  0.2457  0.1508  0.1586  0.1835  0.1912  0.1912  0.2437  0.2340  0.2340  0.2302
  0.2302  0.2031  0.2251  0.2206  0.2129

  free energy =  -0.196970996820E+04  energy without entropy=  -0.196991881364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3846: real time    0.1024
    SETDIJ:  cpu time    0.3289: real time    0.0826
     EDDAV:  cpu time  123.1114: real time   31.1120
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6176: real time    0.4045
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.5839: real time   31.7369

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5975337E-04  (-0.1445602E-03)
 number of electron    3071.9999761 magnetization 
 augmentation part      927.9361479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3934
  1.0243  1.0243  1.0660  1.0660  0.7062  0.7062  0.7250  0.7250  0.7060  0.4468
  0.4468  0.3307  0.3307  0.3734  0.3734  0.0988  0.1210  0.1281  0.1363  0.1513
  0.1598  0.1822  0.1887  0.1887  0.2347  0.2347  0.2449  0.2449  0.1979  0.2382
  0.2382  0.2286  0.2286  0.2277  0.2203  0.2176

  free energy =  -0.196971002796E+04  energy without entropy=  -0.196991867279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1048
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time   92.0102: real time   23.3266
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   92.7558: real time   23.5174

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.6780797E-04  (-0.4483215E-04)
 number of electron    3071.9999761 magnetization 
 augmentation part      927.9361479 magnetization 

  free energy =  -0.196970996015E+04  energy without entropy=  -0.196991860909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6243: real time    0.4061
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6796: real time    2.1750
    FORCOR:  cpu time    1.0480: real time    0.2617
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1241: real time    0.0310
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.70996015 eV

  energy  without entropy=    -1969.91860909  energy(sigma->0) =    -1969.77950980
 
 d Force =-0.1581562E+00[-0.277E+00,-0.390E-01]  d Energy =-0.1580066E+00-0.150E-03
 d Force =-0.6106096E+01[-0.161E+02, 0.386E+01]  d Ewald  =-0.6106481E+01 0.386E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1332: real time    0.2975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0353: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.709960  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.340760 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2237: real time   10.9079
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   14.1499: real time    3.5384
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  673.7564: real time  171.6188


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0561: real time    0.2658
    SETDIJ:  cpu time    1.0895: real time    0.2728
     EDDAV:  cpu time  124.4668: real time   31.4486
       DOS:  cpu time    0.7360: real time    0.1986
    CHARGE:  cpu time    1.5548: real time    0.3911
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  128.9526: real time   32.5894

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.1740826E+00  (-0.1977393E-01)
 number of electron    3072.0000123 magnetization 
 augmentation part      927.9235425 magnetization 

  free energy =  -0.196953594540E+04  energy without entropy=  -0.196975462185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4239: real time    0.1110
    SETDIJ:  cpu time    0.3412: real time    0.0868
     EDDAV:  cpu time  125.5862: real time   31.7254
       DOS:  cpu time    0.0188: real time    0.0048
    CHARGE:  cpu time    1.6336: real time    0.4085
    MIXING:  cpu time    0.1330: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  128.1364: real time   32.3696

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2116583E-01  (-0.2149417E-01)
 number of electron    3072.0000124 magnetization 
 augmentation part      927.9272289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4001
  1.1164  1.1164  1.0616  1.0616  0.7472  0.7472  0.7520  0.7520  0.7001  0.4739
  0.4739  0.3722  0.3722  0.3135  0.3135  0.3521  0.1014  0.3025  0.3025  0.1162
  0.1248  0.1369  0.1512  0.2749  0.1628  0.1823  0.1823  0.2362  0.2362  0.2405
  0.2228  0.2228  0.1986  0.2037  0.2258  0.2212  0.2156  0.2156

  free energy =  -0.196955711123E+04  energy without entropy=  -0.196977519722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4070: real time    0.1064
    SETDIJ:  cpu time    0.3263: real time    0.0818
     EDDAV:  cpu time  124.6075: real time   31.4841
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6278: real time    0.4071
    MIXING:  cpu time    0.1381: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  127.1239: real time   32.1182

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3197038E-04  (-0.6072376E-03)
 number of electron    3072.0000123 magnetization 
 augmentation part      927.9262776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4076
  1.1177  1.1177  1.0679  1.0679  0.8123  0.8123  0.7555  0.7555  0.7040  0.6069
  0.5017  0.4307  0.4307  0.3147  0.3147  0.3520  0.3520  0.1000  0.1163  0.3041
  0.1257  0.1381  0.1513  0.1612  0.2362  0.2362  0.1780  0.2473  0.2473  0.1861
  0.2372  0.2288  0.2288  0.1951  0.2020  0.2115  0.2115  0.2201  0.2201

  free energy =  -0.196955707926E+04  energy without entropy=  -0.196977544452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4029: real time    0.1053
    SETDIJ:  cpu time    0.3350: real time    0.0847
     EDDAV:  cpu time  115.7418: real time   29.2685
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  116.4974: real time   29.4630

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2750260E-04  (-0.7920174E-04)
 number of electron    3072.0000123 magnetization 
 augmentation part      927.9262776 magnetization 

  free energy =  -0.196955710676E+04  energy without entropy=  -0.196977540783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6137: real time    0.4035
    FORLOC:  cpu time    0.5491: real time    0.1373
    FORNL :  cpu time    8.6557: real time    2.1648
    FORCOR:  cpu time    1.0458: real time    0.2611
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1471: real time    0.0368
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.55710676 eV

  energy  without entropy=    -1969.77540783  energy(sigma->0) =    -1969.62987378
 
 d Force =-0.1534301E+00[-0.272E+00,-0.344E-01]  d Energy =-0.1528534E+00-0.577E-03
 d Force =-0.4743452E+01[-0.147E+02, 0.523E+01]  d Ewald  =-0.4743976E+01 0.524E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0787: real time    0.2795


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.557107  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.187907 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6045: real time   10.9260
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.7271: real time    3.4351
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  567.4354: real time  144.5238


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7450: real time    0.1884
    SETDIJ:  cpu time    0.7649: real time    0.1914
     EDDAV:  cpu time  129.3721: real time   32.7281
       DOS:  cpu time    0.4623: real time    0.1156
    CHARGE:  cpu time    1.5669: real time    0.3920
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  132.9591: real time   33.6275

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1669270E+00  (-0.1992406E-01)
 number of electron    3072.0000542 magnetization 
 augmentation part      927.9199462 magnetization 

  free energy =  -0.196939015227E+04  energy without entropy=  -0.196961635558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4438: real time    0.1162
    SETDIJ:  cpu time    0.3447: real time    0.0878
     EDDAV:  cpu time  125.6179: real time   31.7453
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6351: real time    0.4091
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  128.1830: real time   32.3939

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2125067E-01  (-0.2077676E-01)
 number of electron    3072.0000542 magnetization 
 augmentation part      927.9143083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3925
  1.1220  1.1220  0.8986  0.8986  0.7166  0.7166  0.7429  0.7429  0.4277  0.4277
  0.5342  0.5191  0.3464  0.3300  0.3300  0.3050  0.3050  0.1071  0.1211  0.1332
  0.1425  0.2322  0.2322  0.2492  0.1698  0.1698  0.2378  0.2299  0.1824  0.2158
  0.2158  0.2073  0.2073  0.2046  0.1980  0.1897

  free energy =  -0.196941140295E+04  energy without entropy=  -0.196963670005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1094
    SETDIJ:  cpu time    0.3453: real time    0.0849
     EDDAV:  cpu time  125.1676: real time   31.6285
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6185: real time    0.4047
    MIXING:  cpu time    0.1280: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  127.6811: real time   32.2638

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1115095E-02  (-0.1201628E-02)
 number of electron    3072.0000542 magnetization 
 augmentation part      927.9151475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3932
  1.1238  1.1238  0.8983  0.8983  0.7444  0.7444  0.7462  0.7462  0.5557  0.4297
  0.4297  0.5040  0.3960  0.3492  0.3492  0.3187  0.3187  0.1072  0.1202  0.1269
  0.1320  0.2760  0.2282  0.2282  0.1622  0.1731  0.1731  0.2431  0.2311  0.2311
  0.2165  0.2165  0.2055  0.2055  0.2077  0.1963  0.1904

  free energy =  -0.196941028785E+04  energy without entropy=  -0.196963681386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4163: real time    0.1092
    SETDIJ:  cpu time    0.3248: real time    0.0813
     EDDAV:  cpu time  125.9896: real time   31.8341
       DOS:  cpu time    0.0190: real time    0.0049
    CHARGE:  cpu time    1.6379: real time    0.4098
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  128.5200: real time   32.4725

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2776226E-04  (-0.1727735E-03)
 number of electron    3072.0000542 magnetization 
 augmentation part      927.9129114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3955
  1.1447  1.1447  0.9007  0.9007  0.7787  0.7787  0.7386  0.7386  0.6741  0.4302
  0.4302  0.4731  0.4731  0.3599  0.3599  0.3165  0.3165  0.1077  0.1121  0.1205
  0.1346  0.2320  0.2320  0.1591  0.1723  0.1723  0.2568  0.1850  0.2401  0.2353
  0.2353  0.1954  0.2059  0.2080  0.2080  0.2182  0.2182  0.2211

  free energy =  -0.196941031562E+04  energy without entropy=  -0.196963653490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   5)  ---------------------------------------


    POTLOK:  cpu time    0.5812: real time    0.1593
    SETDIJ:  cpu time    0.3287: real time    0.0827
     EDDAV:  cpu time   81.9438: real time   20.8100
       DOS:  cpu time    0.0177: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   82.8714: real time   21.0566

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4107738E-04  (-0.2934544E-04)
 number of electron    3072.0000542 magnetization 
 augmentation part      927.9129114 magnetization 

  free energy =  -0.196941027454E+04  energy without entropy=  -0.196963657930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6144: real time    0.4036
    FORLOC:  cpu time    0.5503: real time    0.1376
    FORNL :  cpu time    8.6958: real time    2.1761
    FORCOR:  cpu time    1.0517: real time    0.2613
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1356: real time    0.0340
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.41027454 eV

  energy  without entropy=    -1969.63657930  energy(sigma->0) =    -1969.48570946
 
 d Force =-0.1468970E+00[-0.265E+00,-0.285E-01]  d Energy =-0.1468322E+00-0.648E-04
 d Force =-0.3332758E+01[-0.133E+02, 0.666E+01]  d Ewald  =-0.3333390E+01 0.632E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1215: real time    0.2940


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.410275  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.041074 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.8002: real time   10.9926
    FEWALD:  cpu time    0.1450: real time    0.0374
    ORTHCH:  cpu time   13.8988: real time    3.4743
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  667.3845: real time  169.9243


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0426: real time    0.2625
    SETDIJ:  cpu time    1.6268: real time    0.4765
     EDDAV:  cpu time  133.7166: real time   33.7869
       DOS:  cpu time    0.3859: real time    0.0965
    CHARGE:  cpu time    1.5973: real time    0.3995
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  138.4198: real time   35.0347

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.1616796E+00  (-0.2051163E-01)
 number of electron    3072.0000697 magnetization 
 augmentation part      927.9020832 magnetization 

  free energy =  -0.196924863603E+04  energy without entropy=  -0.196948074579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4220: real time    0.1121
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  125.5928: real time   31.7366
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6140: real time    0.4036
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  128.1238: real time   32.3764

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2214696E-01  (-0.2249275E-01)
 number of electron    3072.0000697 magnetization 
 augmentation part      927.9009721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3898
  1.0669  1.0669  0.8157  0.8157  0.7487  0.7487  0.6948  0.6948  0.5526  0.5526
  0.4082  0.4082  0.3966  0.3966  0.2872  0.2872  0.1084  0.1174  0.1370  0.1489
  0.1532  0.2605  0.2338  0.2338  0.1813  0.1813  0.1860  0.2407  0.2266  0.2266
  0.2263  0.2047  0.2155  0.2088  0.2125

  free energy =  -0.196927078300E+04  energy without entropy=  -0.196950342736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4047: real time    0.1082
    SETDIJ:  cpu time    0.3358: real time    0.0848
     EDDAV:  cpu time  122.8463: real time   31.0492
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6401: real time    0.4087
    MIXING:  cpu time    0.1235: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.3655: real time   31.6859

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.6915967E-04  (-0.7255159E-03)
 number of electron    3072.0000697 magnetization 
 augmentation part      927.9024126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3919
  1.0648  1.0648  0.8008  0.8008  0.7846  0.7846  0.7181  0.6793  0.5608  0.5608
  0.4189  0.4189  0.4880  0.3944  0.3944  0.1087  0.1166  0.2506  0.2506  0.1349
  0.1510  0.1510  0.2481  0.2481  0.2384  0.2251  0.2251  0.1842  0.1842  0.1856
  0.2033  0.2033  0.2238  0.2197  0.2104  0.2104

  free energy =  -0.196927071384E+04  energy without entropy=  -0.196950317635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4113: real time    0.1097
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  121.7386: real time   30.7632
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6201: real time    0.4048
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  124.2420: real time   31.3963

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1407298E-04  (-0.1169888E-03)
 number of electron    3072.0000697 magnetization 
 augmentation part      927.9031287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3944
  1.1004  1.1004  0.8464  0.8464  0.7826  0.7826  0.7248  0.6735  0.5879  0.5879
  0.4236  0.4236  0.5067  0.4092  0.4092  0.1028  0.1150  0.1259  0.2582  0.2582
  0.1402  0.1564  0.2490  0.2490  0.2236  0.2236  0.1747  0.1877  0.1877  0.2400
  0.1996  0.1996  0.2243  0.2243  0.2094  0.2142  0.2238

  free energy =  -0.196927069976E+04  energy without entropy=  -0.196950307537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4182: real time    0.1134
    SETDIJ:  cpu time    0.3251: real time    0.0814
     EDDAV:  cpu time   81.7723: real time   20.7623
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   82.5315: real time   20.9611

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.3248046E-04  (-0.2160688E-04)
 number of electron    3072.0000697 magnetization 
 augmentation part      927.9031287 magnetization 

  free energy =  -0.196927066728E+04  energy without entropy=  -0.196950324786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6180: real time    0.4046
    FORLOC:  cpu time    0.5493: real time    0.1373
    FORNL :  cpu time    8.6267: real time    2.1580
    FORCOR:  cpu time    1.0481: real time    0.2619
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1310: real time    0.0327
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.27066728 eV

  energy  without entropy=    -1969.50324786  energy(sigma->0) =    -1969.34819414
 
 d Force =-0.1397841E+00[-0.259E+00,-0.206E-01]  d Energy =-0.1396073E+00-0.177E-03
 d Force =-0.1931520E+01[-0.120E+02, 0.809E+01]  d Ewald  =-0.1932225E+01 0.705E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0838: real time    0.2813


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0596: real time    0.0218

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.270667  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.901467 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.9171: real time   10.9951
    FEWALD:  cpu time    0.1489: real time    0.0376
    ORTHCH:  cpu time   14.2271: real time    3.5956
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  666.5583: real time  169.7547


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4401: real time    0.1175
    SETDIJ:  cpu time    1.2589: real time    0.3151
     EDDAV:  cpu time  136.4515: real time   34.4650
       DOS:  cpu time    0.3852: real time    0.1218
    CHARGE:  cpu time    1.5514: real time    0.3902
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  140.1370: real time   35.4222

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1529086E+00  (-0.2092735E-01)
 number of electron    3072.0000661 magnetization 
 augmentation part      927.8942277 magnetization 

  free energy =  -0.196911779118E+04  energy without entropy=  -0.196935432998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4309: real time    0.1132
    SETDIJ:  cpu time    0.3389: real time    0.0859
     EDDAV:  cpu time  125.8441: real time   31.8092
       DOS:  cpu time    0.0191: real time    0.0050
    CHARGE:  cpu time    1.6317: real time    0.4081
    MIXING:  cpu time    0.1373: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  128.4017: real time   32.4558

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2182152E-01  (-0.2197264E-01)
 number of electron    3072.0000661 magnetization 
 augmentation part      927.8936294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3965
  1.1245  1.1245  0.9291  0.9291  0.7984  0.7984  0.7167  0.6909  0.6105  0.6105
  0.4125  0.4125  0.4950  0.4160  0.4160  0.3530  0.1132  0.1132  0.1144  0.1394
  0.2757  0.2757  0.1540  0.1706  0.2547  0.2547  0.1854  0.1854  0.2311  0.2311
  0.2054  0.2054  0.1983  0.2024  0.2293  0.2293  0.2204  0.2204  0.2179

  free energy =  -0.196913961270E+04  energy without entropy=  -0.196937658613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4172: real time    0.1127
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  127.8147: real time   32.2879
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6238: real time    0.4062
    MIXING:  cpu time    0.1493: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  130.3495: real time   32.9305

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.3409575E-03  (-0.8303726E-03)
 number of electron    3072.0000661 magnetization 
 augmentation part      927.8930314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3910
  0.9882  0.9882  0.9572  0.9572  0.6760  0.6760  0.6598  0.6598  0.5417  0.5417
  0.4314  0.4314  0.4750  0.3976  0.2905  0.2905  0.1117  0.1230  0.1290  0.1590
  0.1590  0.2414  0.2414  0.2473  0.2308  0.2308  0.2342  0.1874  0.1874  0.1950
  0.2013  0.2013  0.2176  0.2176  0.2056

  free energy =  -0.196913927174E+04  energy without entropy=  -0.196937602800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4186: real time    0.1120
    SETDIJ:  cpu time    0.3270: real time    0.0819
     EDDAV:  cpu time  124.5692: real time   31.4887
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6279: real time    0.4071
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  127.0826: real time   32.1247

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.5669123E-04  (-0.1152596E-03)
 number of electron    3072.0000661 magnetization 
 augmentation part      927.8932283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3913
  0.9950  0.9950  0.9636  0.9636  0.6694  0.6694  0.6654  0.6654  0.6048  0.6048
  0.4333  0.4333  0.4654  0.3987  0.2857  0.2857  0.2940  0.1124  0.1151  0.1289
  0.2401  0.2401  0.1587  0.1628  0.2423  0.2307  0.2307  0.2356  0.1879  0.1879
  0.2190  0.2190  0.1869  0.1955  0.1955  0.2047

  free energy =  -0.196913932843E+04  energy without entropy=  -0.196937589342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3994: real time    0.1071
    SETDIJ:  cpu time    0.3359: real time    0.0850
     EDDAV:  cpu time   86.8489: real time   22.0336
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   87.6016: real time   22.2302

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4609139E-04  (-0.3451272E-04)
 number of electron    3072.0000661 magnetization 
 augmentation part      927.8932283 magnetization 

  free energy =  -0.196913928234E+04  energy without entropy=  -0.196937603465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5909: real time    0.3977
    FORLOC:  cpu time    0.5496: real time    0.1374
    FORNL :  cpu time    8.6786: real time    2.1779
    FORCOR:  cpu time    1.0480: real time    0.2617
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1283: real time    0.0322
    OFIELD:  cpu time    0.0016: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.13928234 eV

  energy  without entropy=    -1969.37603465  energy(sigma->0) =    -1969.21819978
 
 d Force =-0.1314989E+00[-0.250E+00,-0.134E-01]  d Energy =-0.1313849E+00-0.114E-03
 d Force =-0.5604594E+00[-0.106E+02, 0.950E+01]  d Ewald  =-0.5612855E+00 0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1331: real time    0.3030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0028: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.139282  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.770082 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5260: real time   10.9535
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   14.1316: real time    3.5342
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  680.7193: real time  173.3251


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7127: real time    0.1801
    SETDIJ:  cpu time    1.2571: real time    0.3144
     EDDAV:  cpu time  125.4536: real time   31.7171
       DOS:  cpu time    0.4288: real time    0.1472
    CHARGE:  cpu time    1.5670: real time    0.3941
    MIXING:  cpu time    0.0467: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  129.4683: real time   32.7653

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.1405753E+00  (-0.2020675E-01)
 number of electron    3072.0000454 magnetization 
 augmentation part      927.8857393 magnetization 

  free energy =  -0.196899875315E+04  energy without entropy=  -0.196923776677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4225: real time    0.1147
    SETDIJ:  cpu time    0.3376: real time    0.0854
     EDDAV:  cpu time  124.0416: real time   31.3486
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6195: real time    0.4050
    MIXING:  cpu time    0.1326: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  126.5707: real time   31.9911

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2079676E-01  (-0.2115122E-01)
 number of electron    3072.0000453 magnetization 
 augmentation part      927.8856674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3965
  1.0824  1.0824  0.8602  0.8602  0.8970  0.8970  0.6638  0.6638  0.6103  0.6103
  0.4429  0.4429  0.3938  0.3938  0.4028  0.2956  0.2956  0.1128  0.1132  0.1275
  0.2509  0.2509  0.1529  0.1622  0.1817  0.1817  0.2048  0.2048  0.1973  0.1973
  0.2285  0.2285  0.2404  0.2404  0.2171  0.2298  0.2251  0.2251

  free energy =  -0.196901954991E+04  energy without entropy=  -0.196925848398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4165: real time    0.1091
    SETDIJ:  cpu time    0.3327: real time    0.0839
     EDDAV:  cpu time  125.0936: real time   31.6111
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6333: real time    0.4084
    MIXING:  cpu time    0.1361: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  127.6298: real time   32.2510

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7297547E-04  (-0.6614883E-03)
 number of electron    3072.0000454 magnetization 
 augmentation part      927.8831183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3994
  1.0870  1.0870  0.8908  0.8908  0.7709  0.7709  0.7027  0.7027  0.6097  0.6097
  0.5215  0.5215  0.4465  0.4465  0.3984  0.3984  0.2813  0.2813  0.1122  0.1137
  0.1241  0.2500  0.2500  0.1570  0.2537  0.1622  0.2340  0.2340  0.1821  0.1821
  0.2041  0.2041  0.1954  0.1954  0.2110  0.2110  0.2287  0.2287  0.2251

  free energy =  -0.196901947694E+04  energy without entropy=  -0.196925836091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4335: real time    0.1140
    SETDIJ:  cpu time    0.3253: real time    0.0814
     EDDAV:  cpu time  120.5043: real time   30.4638
       DOS:  cpu time    0.0181: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time  121.2815: real time   30.6639

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.3628776E-04  (-0.8275540E-04)
 number of electron    3072.0000454 magnetization 
 augmentation part      927.8831183 magnetization 

  free energy =  -0.196901951322E+04  energy without entropy=  -0.196925848902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5938: real time    0.3985
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6563: real time    2.1650
    FORCOR:  cpu time    1.0471: real time    0.2617
    FORHAR:  cpu time    0.6079: real time    0.1519
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.01951322 eV

  energy  without entropy=    -1969.25848902  energy(sigma->0) =    -1969.09917182
 
 d Force =-0.1205704E+00[-0.238E+00,-0.324E-02]  d Energy =-0.1197691E+00-0.801E-03
 d Force = 0.7373786E+00[-0.936E+01, 0.108E+02]  d Ewald  = 0.7365290E+00 0.850E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1127: real time    0.2907


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0215: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.019513  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.650313 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5009: real time   11.0027
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0957: real time    3.5258
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  571.9645: real time  145.8352


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2138: real time    0.3055
    SETDIJ:  cpu time    1.3097: real time    0.3282
     EDDAV:  cpu time  129.0714: real time   32.6806
       DOS:  cpu time    0.0186: real time    0.0047
    CHARGE:  cpu time    1.5789: real time    0.3950
    MIXING:  cpu time    0.0455: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  133.2405: real time   33.7260

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1268581E+00  (-0.1998179E-01)
 number of electron    3072.0000109 magnetization 
 augmentation part      927.8796784 magnetization 

  free energy =  -0.196889261883E+04  energy without entropy=  -0.196913176827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4705: real time    0.1255
    SETDIJ:  cpu time    0.3332: real time    0.0827
     EDDAV:  cpu time  125.6933: real time   31.7580
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6171: real time    0.4043
    MIXING:  cpu time    0.1252: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  128.2564: real time   32.4063

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2152072E-01  (-0.2109671E-01)
 number of electron    3072.0000108 magnetization 
 augmentation part      927.8811652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3795
  1.0820  1.0820  0.8371  0.8371  0.8372  0.6772  0.6772  0.6184  0.6184  0.3990
  0.3990  0.3840  0.3840  0.3029  0.3029  0.1121  0.1250  0.2480  0.2480  0.1413
  0.1551  0.1590  0.1685  0.2529  0.2529  0.2577  0.1872  0.1922  0.2100  0.2100
  0.2315  0.2239  0.2239  0.2061  0.2097  0.2097

  free energy =  -0.196891413955E+04  energy without entropy=  -0.196915352740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4275: real time    0.1121
    SETDIJ:  cpu time    0.3253: real time    0.0814
     EDDAV:  cpu time  125.2802: real time   31.6588
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6344: real time    0.4087
    MIXING:  cpu time    0.1292: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  127.8141: real time   32.2978

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1178473E-02  (-0.1210436E-02)
 number of electron    3072.0000109 magnetization 
 augmentation part      927.8748907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3826
  1.0856  1.0856  0.8959  0.8959  0.8214  0.6264  0.6264  0.6473  0.6473  0.4416
  0.4416  0.3992  0.3992  0.3554  0.0960  0.2965  0.2965  0.2482  0.2482  0.1246
  0.1339  0.1459  0.1576  0.2538  0.2538  0.1716  0.2469  0.2316  0.2316  0.1898
  0.1913  0.2039  0.2039  0.2060  0.2157  0.2157  0.2250

  free energy =  -0.196891296108E+04  energy without entropy=  -0.196915220750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4239: real time    0.1109
    SETDIJ:  cpu time    0.3274: real time    0.0820
     EDDAV:  cpu time  128.7407: real time   32.5185
       DOS:  cpu time    0.0175: real time    0.0046
    CHARGE:  cpu time    1.6213: real time    0.4053
    MIXING:  cpu time    0.1333: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  131.2645: real time   33.1548

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.5594711E-04  (-0.1642856E-03)
 number of electron    3072.0000109 magnetization 
 augmentation part      927.8768418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3864
  1.1212  1.1212  0.9371  0.9371  0.7621  0.7249  0.7249  0.5977  0.5977  0.4986
  0.4619  0.4619  0.3697  0.3697  0.0955  0.2971  0.2971  0.2426  0.2426  0.1237
  0.1311  0.1454  0.1564  0.2655  0.2540  0.2540  0.1734  0.1855  0.2264  0.2264
  0.1909  0.2295  0.2252  0.2027  0.2027  0.2038  0.2123  0.2123

  free energy =  -0.196891301702E+04  energy without entropy=  -0.196915221364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4542: real time    0.1195
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time   82.9089: real time   21.0506
       DOS:  cpu time    0.0163: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   83.7059: real time   21.2561

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4529353E-04  (-0.2873022E-04)
 number of electron    3072.0000109 magnetization 
 augmentation part      927.8768418 magnetization 

  free energy =  -0.196891297173E+04  energy without entropy=  -0.196915225269E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6320: real time    0.4080
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6976: real time    2.1750
    FORCOR:  cpu time    1.0533: real time    0.2643
    FORHAR:  cpu time    0.6061: real time    0.1515
    MIXING:  cpu time    0.1343: real time    0.0336
    OFIELD:  cpu time    0.0019: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.91297173 eV

  energy  without entropy=    -1969.15225269  energy(sigma->0) =    -1968.99273205
 
 d Force =-0.1070645E+00[-0.223E+00, 0.931E-02]  d Energy =-0.1065415E+00-0.523E-03
 d Force = 0.1933596E+01[-0.822E+01, 0.121E+02]  d Ewald  = 0.1932675E+01 0.921E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1025: real time    0.2859


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0222: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.912972  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.543771 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.9131: real time   10.9938
    FEWALD:  cpu time    0.1528: real time    0.0390
    ORTHCH:  cpu time   14.1227: real time    3.5294
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  672.4118: real time  171.1651


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7168: real time    0.1815
    SETDIJ:  cpu time    1.2959: real time    0.3243
     EDDAV:  cpu time  130.5182: real time   33.0118
       DOS:  cpu time    0.4870: real time    0.1245
    CHARGE:  cpu time    1.7544: real time    0.4361
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  134.8233: real time   34.0910

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1126457E+00  (-0.2132157E-01)
 number of electron    3071.9999633 magnetization 
 augmentation part      927.8745608 magnetization 

  free energy =  -0.196880037132E+04  energy without entropy=  -0.196903883519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4117: real time    0.1097
    SETDIJ:  cpu time    0.3540: real time    0.0909
     EDDAV:  cpu time  127.3700: real time   32.1748
       DOS:  cpu time    0.0248: real time    0.0069
    CHARGE:  cpu time    1.6346: real time    0.4087
    MIXING:  cpu time    0.1506: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  129.9458: real time   32.8288

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2287028E-01  (-0.2297940E-01)
 number of electron    3071.9999633 magnetization 
 augmentation part      927.8695259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3929
  1.0186  1.0186  0.9812  0.9812  0.7044  0.7044  0.6887  0.5606  0.5606  0.5524
  0.5524  0.4061  0.4061  0.1037  0.2934  0.2934  0.2887  0.2887  0.1312  0.2158
  0.2158  0.1458  0.1580  0.1722  0.1722  0.2411  0.1844  0.1938  0.2262  0.2119
  0.2119  0.2186  0.2186  0.2149  0.2149

  free energy =  -0.196882324160E+04  energy without entropy=  -0.196906157003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4361: real time    0.1193
    SETDIJ:  cpu time    0.3451: real time    0.0846
     EDDAV:  cpu time  122.1043: real time   30.8604
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6252: real time    0.4064
    MIXING:  cpu time    0.1242: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  124.6511: real time   31.5059

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2482067E-03  (-0.7605598E-03)
 number of electron    3071.9999633 magnetization 
 augmentation part      927.8680699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4000
  1.0448  1.0448  0.9874  0.9874  0.8040  0.8040  0.6338  0.6338  0.5372  0.5372
  0.5024  0.5024  0.4580  0.3769  0.3164  0.3164  0.1028  0.1301  0.2170  0.2170
  0.1463  0.1573  0.2560  0.2560  0.1742  0.1742  0.1847  0.1847  0.1966  0.2262
  0.2117  0.2117  0.2181  0.2181  0.2159  0.2159

  free energy =  -0.196882299340E+04  energy without entropy=  -0.196906147071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3964: real time    0.1079
    SETDIJ:  cpu time    0.3328: real time    0.0820
     EDDAV:  cpu time  119.5789: real time   30.2275
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6393: real time    0.4099
    MIXING:  cpu time    0.1297: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time  122.0946: real time   30.8641

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.4753168E-04  (-0.1170165E-03)
 number of electron    3071.9999633 magnetization 
 augmentation part      927.8682188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4041
  1.0786  1.0786  0.9894  0.9894  0.8900  0.8900  0.6536  0.6536  0.5388  0.5388
  0.5124  0.5124  0.4482  0.3815  0.3178  0.3178  0.1006  0.2252  0.2252  0.1303
  0.1436  0.2602  0.1634  0.1634  0.1617  0.2409  0.2271  0.2271  0.2299  0.2299
  0.1818  0.1935  0.1935  0.2068  0.2186  0.2186  0.2194

  free energy =  -0.196882304093E+04  energy without entropy=  -0.196906126108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4193: real time    0.1096
    SETDIJ:  cpu time    0.3330: real time    0.0841
     EDDAV:  cpu time   84.2165: real time   21.3781
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   84.9866: real time   21.5764

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4717306E-04  (-0.3324471E-04)
 number of electron    3071.9999633 magnetization 
 augmentation part      927.8682188 magnetization 

  free energy =  -0.196882299375E+04  energy without entropy=  -0.196906122842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6005: real time    0.4001
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6403: real time    2.1630
    FORCOR:  cpu time    1.0642: real time    0.2646
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1308: real time    0.0327
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.82299375 eV

  energy  without entropy=    -1969.06122842  energy(sigma->0) =    -1968.90240531
 
 d Force =-0.9061713E-01[-0.206E+00, 0.245E-01]  d Energy =-0.8997798E-01-0.639E-03
 d Force = 0.3002245E+01[-0.720E+01, 0.132E+02]  d Ewald  = 0.3001186E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1255: real time    0.2951


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0214: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.822994  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.453794 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3487: real time   10.9524
    FEWALD:  cpu time    0.1456: real time    0.0384
    ORTHCH:  cpu time   13.9842: real time    3.4969
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  663.2439: real time  168.9460


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1352: real time    0.2875
    SETDIJ:  cpu time    0.9982: real time    0.2489
     EDDAV:  cpu time  135.8914: real time   34.3457
       DOS:  cpu time    0.4846: real time    0.2032
    CHARGE:  cpu time    1.5655: real time    0.3936
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  140.1250: real time   35.4915

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.9487669E-01  (-0.2301546E-01)
 number of electron    3071.9999253 magnetization 
 augmentation part      927.8587989 magnetization 

  free energy =  -0.196872816423E+04  energy without entropy=  -0.196896476516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4245: real time    0.1131
    SETDIJ:  cpu time    0.3334: real time    0.0826
     EDDAV:  cpu time  127.1193: real time   32.1178
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6208: real time    0.4053
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.6517: real time   32.7573

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2480624E-01  (-0.2439086E-01)
 number of electron    3071.9999253 magnetization 
 augmentation part      927.8498417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4108
  1.1602  1.1602  1.0101  1.0101  0.9435  0.9435  0.6742  0.6742  0.5735  0.5735
  0.5334  0.5334  0.5071  0.4129  0.3632  0.3149  0.3149  0.0969  0.1219  0.1258
  0.1453  0.2258  0.2258  0.1651  0.1651  0.2562  0.2562  0.1734  0.1957  0.1957
  0.2095  0.2095  0.2090  0.2090  0.2222  0.2222  0.2324  0.2304  0.2244

  free energy =  -0.196875297048E+04  energy without entropy=  -0.196898831296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4118: real time    0.1080
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  125.4938: real time   31.7041
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6343: real time    0.4086
    MIXING:  cpu time    0.1499: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  128.0342: real time   32.3445

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1320097E-02  (-0.1392327E-02)
 number of electron    3071.9999253 magnetization 
 augmentation part      927.8577463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3991
  1.0422  1.0422  0.8836  0.8836  0.9153  0.9153  0.6435  0.6435  0.5634  0.5634
  0.5479  0.3871  0.3296  0.3296  0.3206  0.0992  0.2468  0.2468  0.1278  0.1278
  0.1692  0.1692  0.1981  0.1981  0.1771  0.2476  0.2358  0.2358  0.2327  0.1935
  0.2173  0.2173  0.2150  0.2018  0.2018

  free energy =  -0.196875165038E+04  energy without entropy=  -0.196898776142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4130: real time    0.1117
    SETDIJ:  cpu time    0.3272: real time    0.0822
     EDDAV:  cpu time  138.7569: real time   35.0241
       DOS:  cpu time    0.0157: real time    0.0043
    CHARGE:  cpu time    1.6203: real time    0.4048
    MIXING:  cpu time    0.1236: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  141.2574: real time   35.6583

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.1007444E-03  (-0.1984031E-03)
 number of electron    3071.9999253 magnetization 
 augmentation part      927.8572483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3972
  1.0555  1.0555  0.9032  0.9032  0.8841  0.8841  0.6720  0.6720  0.5649  0.5649
  0.5676  0.3975  0.3258  0.3258  0.0991  0.3186  0.2515  0.2515  0.1202  0.1274
  0.2127  0.2127  0.1699  0.1699  0.1771  0.2486  0.2354  0.2354  0.2363  0.1905
  0.2200  0.2200  0.2157  0.2093  0.2026  0.2001

  free energy =  -0.196875175113E+04  energy without entropy=  -0.196898787565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4185: real time    0.1091
    SETDIJ:  cpu time    0.3292: real time    0.0828
     EDDAV:  cpu time   94.5349: real time   23.9583
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   95.3002: real time   24.1547

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6041263E-04  (-0.6133997E-04)
 number of electron    3071.9999253 magnetization 
 augmentation part      927.8572483 magnetization 

  free energy =  -0.196875169071E+04  energy without entropy=  -0.196898771209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6248: real time    0.4063
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6679: real time    2.1682
    FORCOR:  cpu time    1.0481: real time    0.2618
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1275: real time    0.0320
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.75169071 eV

  energy  without entropy=    -1968.98771209  energy(sigma->0) =    -1968.83036451
 
 d Force =-0.7132656E-01[-0.186E+00, 0.429E-01]  d Energy =-0.7130304E-01-0.235E-04
 d Force = 0.3923653E+01[-0.634E+01, 0.142E+02]  d Ewald  = 0.3922491E+01 0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1004: real time    0.2870


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.751691  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.382490 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3271: real time   10.9923
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   13.9483: real time    3.4872
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  701.6854: real time  178.6716


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8513: real time    0.2175
    SETDIJ:  cpu time    0.7058: real time    0.1741
     EDDAV:  cpu time  132.6253: real time   33.5062
       DOS:  cpu time    0.3907: real time    0.1109
    CHARGE:  cpu time    1.5563: real time    0.3916
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  136.1787: real time   34.4126

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.7418097E-01  (-0.2332985E-01)
 number of electron    3071.9999135 magnetization 
 augmentation part      927.8416113 magnetization 

  free energy =  -0.196867757016E+04  energy without entropy=  -0.196890953428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4222: real time    0.1108
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  127.5259: real time   32.2200
       DOS:  cpu time    0.0168: real time    0.0043
    CHARGE:  cpu time    1.6349: real time    0.4088
    MIXING:  cpu time    0.1332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  130.0595: real time   32.8588

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2306524E-01  (-0.2383331E-01)
 number of electron    3071.9999135 magnetization 
 augmentation part      927.8426331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3985
  1.0263  1.0263  0.9612  0.9612  0.9159  0.9159  0.6837  0.6837  0.5773  0.5773
  0.5194  0.3997  0.3997  0.3646  0.3646  0.0990  0.3200  0.1198  0.1261  0.2717
  0.2717  0.1603  0.1603  0.2330  0.2330  0.1732  0.1796  0.2431  0.2431  0.2282
  0.2282  0.1906  0.2036  0.2074  0.2210  0.2210  0.2124  0.2184

  free energy =  -0.196870063540E+04  energy without entropy=  -0.196893333638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4134: real time    0.1081
    SETDIJ:  cpu time    0.3313: real time    0.0834
     EDDAV:  cpu time  130.2981: real time   32.9137
       DOS:  cpu time    0.0162: real time    0.0045
    CHARGE:  cpu time    1.6299: real time    0.4057
    MIXING:  cpu time    0.1359: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  132.8258: real time   33.5498

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1023317E-03  (-0.8369719E-03)
 number of electron    3071.9999135 magnetization 
 augmentation part      927.8442326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4049
  1.1520  1.0524  1.0524  0.9192  0.9192  0.7967  0.7166  0.7166  0.5996  0.5996
  0.5418  0.5418  0.4971  0.3484  0.3484  0.0990  0.3231  0.2970  0.1209  0.1258
  0.2393  0.2393  0.1609  0.1609  0.1668  0.1774  0.2389  0.2389  0.2430  0.2430
  0.2427  0.1921  0.2013  0.2013  0.2064  0.2214  0.2214  0.2127  0.2159

  free energy =  -0.196870053307E+04  energy without entropy=  -0.196893331220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4213: real time    0.1102
    SETDIJ:  cpu time    0.3325: real time    0.0838
     EDDAV:  cpu time  125.0568: real time   31.6009
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6405: real time    0.4102
    MIXING:  cpu time    0.1524: real time    0.0384
    --------------------------------------------
      LOOP:  cpu time  127.6201: real time   32.2478

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.4224252E-04  (-0.1499717E-03)
 number of electron    3071.9999135 magnetization 
 augmentation part      927.8443329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4056
  1.2157  1.0288  1.0288  0.9048  0.9048  0.7346  0.7346  0.6369  0.5497  0.5497
  0.4741  0.3469  0.3469  0.3764  0.1092  0.3058  0.1236  0.1379  0.2689  0.2560
  0.2560  0.2348  0.2348  0.2489  0.1656  0.1674  0.2310  0.2310  0.1847  0.1847
  0.2106  0.2106  0.1983  0.1983  0.2070

  free energy =  -0.196870057531E+04  energy without entropy=  -0.196893337315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4539: real time    0.1198
    SETDIJ:  cpu time    0.3276: real time    0.0822
     EDDAV:  cpu time  101.1275: real time   25.6063
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6252: real time    0.4064
    MIXING:  cpu time    0.1100: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  103.6716: real time   26.2495

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.3000919E-04  (-0.1000046E-03)
 number of electron    3071.9999135 magnetization 
 augmentation part      927.8454215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  1.2259  1.0622  1.0622  0.9098  0.9098  0.7685  0.7685  0.6461  0.5857  0.5857
  0.5058  0.3680  0.3680  0.4077  0.3214  0.3214  0.1086  0.1230  0.1388  0.1506
  0.2702  0.1631  0.2359  0.2359  0.1729  0.2494  0.2407  0.2368  0.2368  0.1831
  0.1979  0.2021  0.2021  0.2124  0.2124  0.2255

  free energy =  -0.196870054530E+04  energy without entropy=  -0.196893336456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4121: real time    0.1076
    SETDIJ:  cpu time    0.3363: real time    0.0817
     EDDAV:  cpu time   96.9227: real time   24.5565
       DOS:  cpu time    0.0163: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   97.6789: real time   24.7505

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1191738E-04  (-0.8579455E-04)
 number of electron    3071.9999135 magnetization 
 augmentation part      927.8454215 magnetization 

  free energy =  -0.196870053338E+04  energy without entropy=  -0.196893346366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6161: real time    0.4040
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6456: real time    2.1652
    FORCOR:  cpu time    1.0634: real time    0.2641
    FORHAR:  cpu time    0.6059: real time    0.1515
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.70053338 eV

  energy  without entropy=    -1968.93346366  energy(sigma->0) =    -1968.77817681
 
 d Force =-0.5029886E-01[-0.164E+00, 0.635E-01]  d Energy =-0.5115733E-01 0.858E-03
 d Force = 0.4661131E+01[-0.567E+01, 0.150E+02]  d Ewald  = 0.4659858E+01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1170: real time    0.2925


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0224: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.700533  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.331333 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5385: real time   11.0359
    FEWALD:  cpu time    0.1451: real time    0.0380
    ORTHCH:  cpu time   13.9686: real time    3.4921
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  795.4239: real time  202.3474


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3923: real time    0.1009
    SETDIJ:  cpu time    1.1349: real time    0.2847
     EDDAV:  cpu time  139.0952: real time   35.1315
       DOS:  cpu time    0.4432: real time    0.1595
    CHARGE:  cpu time    1.5559: real time    0.3914
    MIXING:  cpu time    0.0467: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  142.6706: real time   36.0804

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.5336174E-01  (-0.2439604E-01)
 number of electron    3071.9999098 magnetization 
 augmentation part      927.8396620 magnetization 

  free energy =  -0.196864718356E+04  energy without entropy=  -0.196887538004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4194: real time    0.1131
    SETDIJ:  cpu time    0.3716: real time    0.0968
     EDDAV:  cpu time  126.9871: real time   32.0790
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6360: real time    0.4091
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  129.5647: real time   32.7357

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2720037E-01  (-0.2583448E-01)
 number of electron    3071.9999097 magnetization 
 augmentation part      927.8291972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4304
  1.7759  1.2658  0.9633  0.9633  0.9479  0.9479  0.7395  0.7395  0.6236  0.5871
  0.5871  0.4353  0.3741  0.3741  0.3263  0.3263  0.1090  0.1213  0.1294  0.1455
  0.1529  0.2385  0.2385  0.1650  0.2582  0.2582  0.2489  0.2489  0.1751  0.1880
  0.1968  0.1968  0.2295  0.2295  0.2142  0.2142  0.2073  0.2117

  free energy =  -0.196867438393E+04  energy without entropy=  -0.196890378889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4050: real time    0.1071
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  125.0511: real time   31.5984
       DOS:  cpu time    0.0158: real time    0.0041
    CHARGE:  cpu time    1.6380: real time    0.4092
    MIXING:  cpu time    0.1379: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  127.5733: real time   32.2347

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3042880E-02  (-0.2748034E-02)
 number of electron    3071.9999098 magnetization 
 augmentation part      927.8350588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4309
  1.8519  1.2595  0.9622  0.9622  0.9487  0.9487  0.7659  0.7659  0.6241  0.6241
  0.5604  0.4279  0.4279  0.3626  0.3626  0.3268  0.1081  0.1132  0.3106  0.1286
  0.1449  0.1492  0.2370  0.2370  0.1641  0.2552  0.2552  0.2376  0.2376  0.1748
  0.1848  0.2284  0.2284  0.1923  0.1986  0.1986  0.2136  0.2136  0.2119

  free energy =  -0.196867134105E+04  energy without entropy=  -0.196889925635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4034: real time    0.1074
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  136.1261: real time   34.3694
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6326: real time    0.4082
    MIXING:  cpu time    0.1515: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time  138.6568: real time   35.0091

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.3645726E-04  (-0.4200408E-03)
 number of electron    3071.9999098 magnetization 
 augmentation part      927.8315310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4355
  1.8249  1.1884  1.1884  0.9646  0.8624  0.8624  0.6832  0.6369  0.6369  0.4790
  0.4790  0.4566  0.3908  0.3442  0.3442  0.1091  0.1115  0.1351  0.1487  0.1572
  0.1572  0.1612  0.2697  0.2543  0.2543  0.2457  0.2263  0.2263  0.2271  0.2271
  0.1834  0.2095  0.1938  0.2032  0.2002

  free energy =  -0.196867130459E+04  energy without entropy=  -0.196889955092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4452: real time    0.1176
    SETDIJ:  cpu time    0.3348: real time    0.0847
     EDDAV:  cpu time  118.6896: real time   30.0072
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  119.4865: real time   30.2137

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6459351E-04  (-0.8516379E-04)
 number of electron    3071.9999098 magnetization 
 augmentation part      927.8315310 magnetization 

  free energy =  -0.196867124000E+04  energy without entropy=  -0.196889957925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6113: real time    0.4029
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6414: real time    2.1609
    FORCOR:  cpu time    1.0375: real time    0.2625
    FORHAR:  cpu time    0.6168: real time    0.1516
    MIXING:  cpu time    0.1199: real time    0.0300
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.67124000 eV

  energy  without entropy=    -1968.89957925  energy(sigma->0) =    -1968.74735308
 
 d Force =-0.2893780E-01[-0.143E+00, 0.850E-01]  d Energy =-0.2929339E-01 0.356E-03
 d Force = 0.5191250E+01[-0.520E+01, 0.156E+02]  d Ewald  = 0.5189810E+01 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1465: real time    0.3022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0370: real time    0.0129

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.671240  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.302040 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.1270: real time   10.9516
    FEWALD:  cpu time    0.1657: real time    0.0434
    ORTHCH:  cpu time   13.9541: real time    3.4903
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  724.4946: real time  184.3622


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1986: real time    0.3018
    SETDIJ:  cpu time    0.8617: real time    0.2155
     EDDAV:  cpu time  137.9604: real time   34.8696
       DOS:  cpu time    0.5177: real time    0.1296
    CHARGE:  cpu time    1.5740: real time    0.3935
    MIXING:  cpu time    0.0449: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  142.1609: real time   35.9224

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.2750697E-01  (-0.2296704E-01)
 number of electron    3071.9999089 magnetization 
 augmentation part      927.8196450 magnetization 

  free energy =  -0.196864379762E+04  energy without entropy=  -0.196886634516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3972: real time    0.1079
    SETDIJ:  cpu time    0.3404: real time    0.0829
     EDDAV:  cpu time  124.2077: real time   31.3910
       DOS:  cpu time    0.0161: real time    0.0043
    CHARGE:  cpu time    1.6260: real time    0.4053
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  126.7149: real time   32.0233

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2122270E-01  (-0.2185402E-01)
 number of electron    3071.9999090 magnetization 
 augmentation part      927.8150518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4315
  1.8516  1.2121  1.2121  0.9702  0.8681  0.8681  0.7279  0.6047  0.6047  0.5786
  0.4826  0.4826  0.3694  0.3694  0.3311  0.3311  0.1084  0.1132  0.1322  0.1431
  0.1498  0.1662  0.1662  0.2649  0.2506  0.2506  0.2265  0.2265  0.1852  0.1918
  0.1985  0.1985  0.2099  0.2186  0.2186  0.2409  0.2398

  free energy =  -0.196866502032E+04  energy without entropy=  -0.196888862173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4255: real time    0.1120
    SETDIJ:  cpu time    0.3719: real time    0.0970
     EDDAV:  cpu time  129.4785: real time   32.7039
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6324: real time    0.4079
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  132.0582: real time   33.3587

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.3684401E-03  (-0.9833351E-03)
 number of electron    3071.9999089 magnetization 
 augmentation part      927.8137441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4350
  1.8491  1.2274  1.2274  0.9649  0.8533  0.8533  0.8166  0.6061  0.6061  0.6298
  0.4615  0.4615  0.5044  0.5044  0.3273  0.3273  0.1069  0.1108  0.1272  0.2756
  0.1380  0.2588  0.2588  0.1502  0.2120  0.2120  0.2463  0.2374  0.2374  0.1625
  0.1688  0.2241  0.1804  0.2128  0.1886  0.2037  0.2037  0.1948

  free energy =  -0.196866465188E+04  energy without entropy=  -0.196888697748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4394: real time    0.1166
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  126.1458: real time   31.8710
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6262: real time    0.4066
    MIXING:  cpu time    0.1364: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  128.6894: real time   32.5138

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.5219306E-05  (-0.1584822E-03)
 number of electron    3071.9999089 magnetization 
 augmentation part      927.8152630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4366
  1.8479  1.2459  1.2459  0.9919  0.9256  0.8406  0.8406  0.5991  0.5991  0.6257
  0.4992  0.4992  0.5200  0.5200  0.3307  0.3307  0.1056  0.1098  0.1224  0.2862
  0.1354  0.2617  0.2509  0.2509  0.2249  0.2249  0.1498  0.2454  0.2379  0.2379
  0.1664  0.1664  0.2116  0.2116  0.2019  0.2019  0.1797  0.1937  0.1879

  free energy =  -0.196866465710E+04  energy without entropy=  -0.196888729061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4251: real time    0.1145
    SETDIJ:  cpu time    0.3270: real time    0.0820
     EDDAV:  cpu time   90.9903: real time   23.0735
       DOS:  cpu time    0.0162: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   91.7582: real time   23.2741

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.6791478E-04  (-0.4355426E-04)
 number of electron    3071.9999089 magnetization 
 augmentation part      927.8152630 magnetization 

  free energy =  -0.196866458919E+04  energy without entropy=  -0.196888722166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6145: real time    0.4036
    FORLOC:  cpu time    0.5505: real time    0.1377
    FORNL :  cpu time    8.6579: real time    2.1653
    FORCOR:  cpu time    1.0453: real time    0.2612
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1467: real time    0.0367
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.66458919 eV

  energy  without entropy=    -1968.88722166  energy(sigma->0) =    -1968.73880001
 
 d Force =-0.7345538E-02[-0.121E+00, 0.106E+00]  d Energy =-0.6650810E-02-0.695E-03
 d Force = 0.5521377E+01[-0.494E+01, 0.160E+02]  d Ewald  = 0.5519815E+01 0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1310: real time    0.2969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.664589  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.295389 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.4758: real time   10.9835
    FEWALD:  cpu time    0.1567: real time    0.0381
    ORTHCH:  cpu time   13.9199: real time    3.4817
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  688.2817: real time  175.2080


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3845: real time    0.0983
    SETDIJ:  cpu time    1.1994: real time    0.3008
     EDDAV:  cpu time  134.0575: real time   33.8542
       DOS:  cpu time    0.7906: real time    0.2558
    CHARGE:  cpu time    1.5576: real time    0.3922
    MIXING:  cpu time    0.0508: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time  138.0431: real time   34.9154

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4097677E-02  (-0.2133234E-01)
 number of electron    3071.9999232 magnetization 
 augmentation part      927.7972467 magnetization 

  free energy =  -0.196866055943E+04  energy without entropy=  -0.196887609814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4236: real time    0.1115
    SETDIJ:  cpu time    0.3276: real time    0.0820
     EDDAV:  cpu time  125.9506: real time   31.8265
       DOS:  cpu time    0.0183: real time    0.0047
    CHARGE:  cpu time    1.6371: real time    0.4093
    MIXING:  cpu time    0.1247: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  128.4814: real time   32.4650

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2060897E-01  (-0.2054816E-01)
 number of electron    3071.9999231 magnetization 
 augmentation part      927.8054785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4281
  1.8206  1.2327  1.0127  0.9080  0.9080  0.8773  0.7652  0.7652  0.5960  0.5003
  0.5003  0.4505  0.4167  0.2418  0.2418  0.1095  0.1220  0.1373  0.1373  0.2698
  0.2698  0.1645  0.1645  0.2351  0.2351  0.1704  0.1711  0.2455  0.2321  0.2321
  0.1930  0.2151  0.2151  0.2149  0.1994  0.2404

  free energy =  -0.196868116839E+04  energy without entropy=  -0.196889642889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4056: real time    0.1060
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time  123.5699: real time   31.2265
       DOS:  cpu time    0.0162: real time    0.0041
    CHARGE:  cpu time    1.6203: real time    0.4052
    MIXING:  cpu time    0.1286: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  126.0664: real time   31.8554

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7612483E-03  (-0.1205251E-02)
 number of electron    3071.9999232 magnetization 
 augmentation part      927.8057733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4327
  1.8212  1.2188  1.0234  0.9146  0.9146  0.8850  0.7675  0.7675  0.6275  0.6275
  0.5011  0.5011  0.4353  0.4021  0.1063  0.1183  0.2591  0.2591  0.1371  0.1371
  0.1604  0.1604  0.1707  0.1707  0.2573  0.2447  0.2447  0.2461  0.2384  0.2232
  0.2232  0.2210  0.2210  0.2132  0.1941  0.1989  0.1989

  free energy =  -0.196868040714E+04  energy without entropy=  -0.196889622999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4101: real time    0.1075
    SETDIJ:  cpu time    0.3354: real time    0.0847
     EDDAV:  cpu time  131.7834: real time   33.2819
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6326: real time    0.4082
    MIXING:  cpu time    0.1331: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  134.3134: real time   33.9205

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.6174087E-04  (-0.1965192E-03)
 number of electron    3071.9999232 magnetization 
 augmentation part      927.8061985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4359
  1.8250  1.2113  1.0260  0.9604  0.9604  0.8868  0.8145  0.8145  0.6954  0.6954
  0.5011  0.5011  0.4357  0.4062  0.2719  0.2719  0.1033  0.1185  0.1340  0.1469
  0.1531  0.1531  0.1715  0.1715  0.2597  0.2458  0.2458  0.2457  0.2195  0.2195
  0.2385  0.2309  0.2232  0.2144  0.2144  0.1995  0.1935  0.1857

  free energy =  -0.196868046888E+04  energy without entropy=  -0.196889604811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4293: real time    0.1126
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time   93.7927: real time   23.7726
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6202: real time    0.4053
    MIXING:  cpu time    0.1401: real time    0.0352
    --------------------------------------------
      LOOP:  cpu time   96.3250: real time   24.4115

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1045847E-03  (-0.6226654E-04)
 number of electron    3071.9999232 magnetization 
 augmentation part      927.8076313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4430
  1.8273  1.2109  0.9931  0.9931  1.0270  0.8996  0.8131  0.8131  0.7630  0.7630
  0.5097  0.5097  0.5208  0.4365  0.3996  0.1000  0.2692  0.2692  0.1189  0.1339
  0.1339  0.1540  0.1540  0.1692  0.1692  0.2564  0.2207  0.2207  0.2437  0.2437
  0.2459  0.2389  0.2278  0.2222  0.2115  0.2115  0.1981  0.1936  0.1896

  free energy =  -0.196868036430E+04  energy without entropy=  -0.196889595105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4929: real time    0.1399
    SETDIJ:  cpu time    0.3331: real time    0.0840
     EDDAV:  cpu time   89.2764: real time   22.6488
       DOS:  cpu time    0.0179: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   90.1209: real time   22.8776

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.2309273E-05  (-0.3599479E-04)
 number of electron    3071.9999232 magnetization 
 augmentation part      927.8076313 magnetization 

  free energy =  -0.196868036199E+04  energy without entropy=  -0.196889584564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6225: real time    0.4056
    FORLOC:  cpu time    0.5472: real time    0.1374
    FORNL :  cpu time    8.6655: real time    2.1668
    FORCOR:  cpu time    1.0469: real time    0.2614
    FORHAR:  cpu time    0.6081: real time    0.1521
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.68036199 eV

  energy  without entropy=    -1968.89584564  energy(sigma->0) =    -1968.75218987
 
 d Force = 0.1494743E-01[-0.977E-01, 0.128E+00]  d Energy = 0.1577280E-01-0.825E-03
 d Force = 0.5603359E+01[-0.492E+01, 0.161E+02]  d Ewald  = 0.5601660E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1074: real time    0.2897


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.680362  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.311162 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.7067: real time   10.9352
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.6956: real time    3.4251
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  780.4992: real time  198.5217


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8812: real time    0.2301
    SETDIJ:  cpu time    1.3388: real time    0.3409
     EDDAV:  cpu time  131.6931: real time   33.3468
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.5797: real time    0.3950
    MIXING:  cpu time    0.0461: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  135.5586: real time   34.3294

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1709316E-01  (-0.2180655E-01)
 number of electron    3071.9999504 magnetization 
 augmentation part      927.8116062 magnetization 

  free energy =  -0.196869745746E+04  energy without entropy=  -0.196890525607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1068
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  127.1600: real time   32.1293
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6256: real time    0.4065
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  129.6606: real time   32.7596

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2483650E-01  (-0.2329232E-01)
 number of electron    3071.9999503 magnetization 
 augmentation part      927.8006227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4535
  1.7797  1.2630  1.2630  0.9831  0.9831  0.9564  0.8411  0.8411  0.7282  0.7282
  0.4235  0.4143  0.4143  0.3026  0.3026  0.1085  0.1157  0.1428  0.1428  0.1528
  0.1528  0.1707  0.1760  0.1950  0.1950  0.2559  0.2549  0.2041  0.2206  0.2206
  0.2402  0.2402  0.2166  0.2330  0.2330  0.2289

  free energy =  -0.196872229397E+04  energy without entropy=  -0.196892705161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4191: real time    0.1099
    SETDIJ:  cpu time    0.3353: real time    0.0848
     EDDAV:  cpu time  126.7989: real time   32.0337
       DOS:  cpu time    0.0178: real time    0.0046
    CHARGE:  cpu time    1.6245: real time    0.4064
    MIXING:  cpu time    0.1271: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  129.3231: real time   32.6712

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.3456139E-02  (-0.2687655E-02)
 number of electron    3071.9999504 magnetization 
 augmentation part      927.8039613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4537
  1.8007  1.3035  1.3035  1.0088  1.0088  0.9730  0.8231  0.8231  0.7312  0.7312
  0.4218  0.4218  0.3961  0.3191  0.3191  0.3256  0.1041  0.1162  0.1467  0.1467
  0.1438  0.1438  0.1715  0.1766  0.2552  0.2552  0.1881  0.2173  0.2173  0.2006
  0.2006  0.2386  0.2386  0.2328  0.2328  0.2246  0.2246

  free energy =  -0.196871883783E+04  energy without entropy=  -0.196892631623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4125: real time    0.1100
    SETDIJ:  cpu time    0.3372: real time    0.0854
     EDDAV:  cpu time  126.0357: real time   31.8445
       DOS:  cpu time    0.0160: real time    0.0044
    CHARGE:  cpu time    1.6401: real time    0.4095
    MIXING:  cpu time    0.1327: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  128.5741: real time   32.4870

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1440640E-06  (-0.3628409E-03)
 number of electron    3071.9999504 magnetization 
 augmentation part      927.8030138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4515
  1.8055  1.2504  1.2504  1.1340  1.0100  1.0100  0.8228  0.8228  0.8424  0.6588
  0.4475  0.4274  0.4274  0.3584  0.3093  0.3093  0.1026  0.1170  0.1417  0.1417
  0.1397  0.1397  0.1604  0.1757  0.2165  0.2165  0.1939  0.1939  0.2010  0.2010
  0.2553  0.2553  0.2472  0.2472  0.2323  0.2323  0.2226  0.2358

  free energy =  -0.196871883797E+04  energy without entropy=  -0.196892616410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4203: real time    0.1099
    SETDIJ:  cpu time    0.3284: real time    0.0825
     EDDAV:  cpu time  109.2710: real time   27.6460
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  110.0367: real time   27.8427

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.2873695E-04  (-0.7502756E-04)
 number of electron    3071.9999504 magnetization 
 augmentation part      927.8030138 magnetization 

  free energy =  -0.196871880924E+04  energy without entropy=  -0.196892612370E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6022: real time    0.4006
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6628: real time    2.1661
    FORCOR:  cpu time    1.0485: real time    0.2627
    FORHAR:  cpu time    0.6070: real time    0.1519
    MIXING:  cpu time    0.1324: real time    0.0327
    OFIELD:  cpu time    0.0017: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.71880924 eV

  energy  without entropy=    -1968.92612370  energy(sigma->0) =    -1968.78791406
 
 d Force = 0.3762294E-01[-0.749E-01, 0.150E+00]  d Energy = 0.3844725E-01-0.824E-03
 d Force = 0.5440036E+01[-0.515E+01, 0.160E+02]  d Ewald  = 0.5438188E+01 0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0860: real time    0.2822


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0215: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.718809  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.349609 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3728: real time   10.9707
    FEWALD:  cpu time    0.1512: real time    0.0384
    ORTHCH:  cpu time   13.6904: real time    3.4237
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  699.9800: real time  178.2034


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1593: real time    0.2929
    SETDIJ:  cpu time    1.3436: real time    0.3406
     EDDAV:  cpu time  122.0984: real time   30.9963
       DOS:  cpu time    0.7329: real time    0.1980
    CHARGE:  cpu time    1.5539: real time    0.3928
    MIXING:  cpu time    0.0564: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  126.9469: real time   32.2333

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.3917993E-01  (-0.2118281E-01)
 number of electron    3071.9999874 magnetization 
 augmentation part      927.7998890 magnetization 

  free energy =  -0.196875801790E+04  energy without entropy=  -0.196895549806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4235: real time    0.1127
    SETDIJ:  cpu time    0.3356: real time    0.0847
     EDDAV:  cpu time  125.7556: real time   31.7819
       DOS:  cpu time    0.0184: real time    0.0048
    CHARGE:  cpu time    1.6247: real time    0.4063
    MIXING:  cpu time    0.1498: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  128.3080: real time   32.4280

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2032322E-01  (-0.2089661E-01)
 number of electron    3071.9999873 magnetization 
 augmentation part      927.7940934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4478
  1.8204  1.1437  1.1437  1.1739  1.0462  1.0462  0.7876  0.7465  0.7465  0.4920
  0.3987  0.3987  0.3077  0.3077  0.3034  0.1029  0.1237  0.1501  0.1501  0.1387
  0.1387  0.1502  0.2430  0.2430  0.2563  0.2563  0.1639  0.2359  0.2359  0.2248
  0.2137  0.2137  0.1824  0.1942  0.1942

  free energy =  -0.196877834112E+04  energy without entropy=  -0.196897654630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4003: real time    0.1045
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  124.9431: real time   31.5762
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6346: real time    0.4087
    MIXING:  cpu time    0.1233: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  127.4447: real time   32.2064

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1592437E-03  (-0.8563965E-03)
 number of electron    3071.9999873 magnetization 
 augmentation part      927.7952959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4512
  1.8481  1.2261  1.1307  1.1307  1.0436  1.0436  0.7880  0.7466  0.7466  0.5568
  0.5568  0.4546  0.3169  0.3169  0.3123  0.1021  0.1238  0.1415  0.1415  0.1389
  0.1389  0.1471  0.1662  0.2453  0.2453  0.2565  0.2565  0.2361  0.2332  0.2332
  0.2240  0.2203  0.1823  0.1941  0.1941  0.2031

  free energy =  -0.196877818187E+04  energy without entropy=  -0.196897627308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3987: real time    0.1103
    SETDIJ:  cpu time    0.3354: real time    0.0814
     EDDAV:  cpu time  123.3547: real time   31.1746
       DOS:  cpu time    0.0182: real time    0.0047
    CHARGE:  cpu time    1.6192: real time    0.4051
    MIXING:  cpu time    0.1275: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  125.8533: real time   31.8079

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2654560E-05  (-0.1355018E-03)
 number of electron    3071.9999874 magnetization 
 augmentation part      927.7959518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4514
  1.8469  1.3366  1.1361  1.1361  0.9983  0.9983  0.7768  0.7165  0.7165  0.6703
  0.6703  0.4658  0.3309  0.3309  0.0970  0.3061  0.1176  0.1421  0.1421  0.1382
  0.1382  0.1470  0.2741  0.1664  0.2427  0.2427  0.2510  0.2510  0.2415  0.2380
  0.2260  0.2260  0.1813  0.1930  0.1930  0.2130  0.2050

  free energy =  -0.196877818453E+04  energy without entropy=  -0.196897625763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3996: real time    0.1043
    SETDIJ:  cpu time    0.3295: real time    0.0829
     EDDAV:  cpu time   86.8847: real time   22.0460
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   87.6310: real time   22.2376

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.4650664E-04  (-0.4079414E-04)
 number of electron    3071.9999874 magnetization 
 augmentation part      927.7959518 magnetization 

  free energy =  -0.196877813802E+04  energy without entropy=  -0.196897637904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6153: real time    0.4038
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6578: real time    2.1653
    FORCOR:  cpu time    1.0340: real time    0.2611
    FORHAR:  cpu time    0.6177: real time    0.1516
    MIXING:  cpu time    0.1295: real time    0.0324
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.77813802 eV

  energy  without entropy=    -1968.97637904  energy(sigma->0) =    -1968.84421836
 
 d Force = 0.5884995E-01[-0.538E-01, 0.171E+00]  d Energy = 0.5932878E-01-0.479E-03
 d Force = 0.5005729E+01[-0.564E+01, 0.157E+02]  d Ewald  = 0.5003836E+01 0.189E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1035: real time    0.2877


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0072: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.778138  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.408938 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.4343: real time   10.9914
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   13.9674: real time    3.4933
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  662.9533: real time  169.0142


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0106: real time    0.2561
    SETDIJ:  cpu time    0.7448: real time    0.1863
     EDDAV:  cpu time  133.9571: real time   33.8592
       DOS:  cpu time    0.3734: real time    0.1198
    CHARGE:  cpu time    1.5950: real time    0.4011
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  137.7305: real time   34.8350

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.5759311E-01  (-0.2306899E-01)
 number of electron    3072.0000084 magnetization 
 augmentation part      927.7894899 magnetization 

  free energy =  -0.196883577764E+04  energy without entropy=  -0.196902451309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4230: real time    0.1110
    SETDIJ:  cpu time    0.3315: real time    0.0835
     EDDAV:  cpu time  124.1603: real time   31.3761
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1385: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  126.7063: real time   32.0188

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2078377E-01  (-0.2091905E-01)
 number of electron    3072.0000085 magnetization 
 augmentation part      927.7853714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4569
  1.8375  1.3171  1.1547  1.1547  1.0149  1.0149  0.8157  0.8157  0.7943  0.7336
  0.7336  0.5032  0.5032  0.3342  0.3342  0.3035  0.0982  0.1214  0.1366  0.1366
  0.1392  0.1392  0.1473  0.2505  0.2505  0.2532  0.2532  0.1669  0.1711  0.2488
  0.2342  0.2342  0.2341  0.2264  0.1922  0.1922  0.2009  0.2139  0.2139

  free energy =  -0.196885656141E+04  energy without entropy=  -0.196904492955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4158: real time    0.1095
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  132.1547: real time   33.3767
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6152: real time    0.4059
    MIXING:  cpu time    0.1446: real time    0.0367
    --------------------------------------------
      LOOP:  cpu time  134.6843: real time   34.0151

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.3243061E-03  (-0.8984471E-03)
 number of electron    3072.0000084 magnetization 
 augmentation part      927.7801034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4491
  1.8235  1.3001  1.1122  1.1122  0.9878  0.8417  0.8417  0.8740  0.6637  0.5372
  0.4560  0.4560  0.3201  0.3201  0.1019  0.1106  0.1248  0.1418  0.1538  0.1538
  0.2577  0.2577  0.1631  0.1684  0.2443  0.2443  0.2465  0.2355  0.2226  0.2226
  0.2273  0.1940  0.1954  0.2028  0.2028

  free energy =  -0.196885623710E+04  energy without entropy=  -0.196904501218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4226: real time    0.1079
    SETDIJ:  cpu time    0.3364: real time    0.0850
     EDDAV:  cpu time  123.3728: real time   31.1853
       DOS:  cpu time    0.0164: real time    0.0047
    CHARGE:  cpu time    1.6475: real time    0.4105
    MIXING:  cpu time    0.1234: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  125.9095: real time   31.8243

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.6133632E-04  (-0.1286632E-03)
 number of electron    3072.0000084 magnetization 
 augmentation part      927.7790544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4457
  1.8376  1.2469  1.1097  1.1097  1.0445  0.8365  0.8365  0.8429  0.7206  0.5751
  0.4657  0.4657  0.3178  0.3178  0.1016  0.1112  0.1248  0.1430  0.1528  0.1528
  0.1576  0.1677  0.2559  0.2559  0.2476  0.2476  0.2574  0.2522  0.2352  0.2272
  0.2272  0.2110  0.1940  0.1940  0.2042  0.1983

  free energy =  -0.196885629844E+04  energy without entropy=  -0.196904499904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4304: real time    0.1146
    SETDIJ:  cpu time    0.3271: real time    0.0820
     EDDAV:  cpu time   84.3908: real time   21.4213
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   85.1649: real time   21.6221

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4046224E-04  (-0.4197265E-04)
 number of electron    3072.0000084 magnetization 
 augmentation part      927.7790544 magnetization 

  free energy =  -0.196885625798E+04  energy without entropy=  -0.196904494531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6082: real time    0.4021
    FORLOC:  cpu time    0.5485: real time    0.1371
    FORNL :  cpu time    8.6616: real time    2.1664
    FORCOR:  cpu time    1.0459: real time    0.2612
    FORHAR:  cpu time    0.6080: real time    0.1520
    MIXING:  cpu time    0.1235: real time    0.0309
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.85625798 eV

  energy  without entropy=    -1969.04494531  energy(sigma->0) =    -1968.91915376
 
 d Force = 0.7820968E-01[-0.343E-01, 0.191E+00]  d Energy = 0.7811996E-01 0.897E-04
 d Force = 0.4295814E+01[-0.641E+01, 0.150E+02]  d Ewald  = 0.4293864E+01 0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0803: real time    0.2805


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0145: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.856258  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.487058 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3265: real time   10.9163
    FEWALD:  cpu time    0.1493: real time    0.0379
    ORTHCH:  cpu time   14.1458: real time    3.5373
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  677.0254: real time  172.3805


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1419: real time    0.2876
    SETDIJ:  cpu time    1.0648: real time    0.2663
     EDDAV:  cpu time  132.6166: real time   33.5054
       DOS:  cpu time    0.4940: real time    0.1236
    CHARGE:  cpu time    1.5924: real time    0.3992
    MIXING:  cpu time    0.0476: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  136.9577: real time   34.5943

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.7352130E-01  (-0.2331007E-01)
 number of electron    3071.9999776 magnetization 
 augmentation part      927.7527968 magnetization 

  free energy =  -0.196892981974E+04  energy without entropy=  -0.196910916062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4172: real time    0.1091
    SETDIJ:  cpu time    0.3277: real time    0.0821
     EDDAV:  cpu time  127.4501: real time   32.2001
       DOS:  cpu time    0.0183: real time    0.0046
    CHARGE:  cpu time    1.6258: real time    0.4065
    MIXING:  cpu time    0.1334: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  129.9743: real time   32.8358

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2101575E-01  (-0.2184652E-01)
 number of electron    3071.9999775 magnetization 
 augmentation part      927.7496230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4465
  1.8747  1.1912  1.1912  1.1206  1.1206  0.8366  0.8366  0.7970  0.7970  0.6822
  0.4766  0.4766  0.3491  0.3491  0.3461  0.0987  0.1107  0.1125  0.1389  0.1542
  0.1542  0.1474  0.2547  0.2547  0.1682  0.2656  0.2528  0.2528  0.2484  0.2358
  0.2358  0.2227  0.2150  0.2150  0.1917  0.1955  0.1955  0.2029

  free energy =  -0.196895083549E+04  energy without entropy=  -0.196912988262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4015: real time    0.1078
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  130.2312: real time   32.8987
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6387: real time    0.4098
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  132.7517: real time   33.5366

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.2660208E-03  (-0.9560681E-03)
 number of electron    3071.9999776 magnetization 
 augmentation part      927.7563386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4528
  1.9486  1.1172  1.1172  1.0701  1.0701  1.0784  1.0784  0.7816  0.7816  0.6652
  0.5191  0.5191  0.4414  0.3364  0.3234  0.3234  0.0984  0.1119  0.1119  0.1389
  0.1535  0.1535  0.1471  0.2585  0.2585  0.1690  0.2489  0.2489  0.2450  0.2407
  0.2407  0.2268  0.2268  0.2120  0.2120  0.1911  0.1948  0.1948  0.2027

  free energy =  -0.196895056947E+04  energy without entropy=  -0.196912987953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4028: real time    0.1063
    SETDIJ:  cpu time    0.3588: real time    0.0926
     EDDAV:  cpu time  127.3711: real time   32.1750
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6179: real time    0.4046
    MIXING:  cpu time    0.1485: real time    0.0372
    --------------------------------------------
      LOOP:  cpu time  129.9165: real time   32.8200

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.2923229E-04  (-0.1430779E-03)
 number of electron    3071.9999776 magnetization 
 augmentation part      927.7603314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4312
  1.7869  1.2002  1.2002  0.9892  0.9892  0.7801  0.7801  0.6078  0.5358  0.5358
  0.4721  0.3553  0.3553  0.2892  0.2892  0.0998  0.1130  0.1216  0.2701  0.2701
  0.1412  0.1572  0.1608  0.1608  0.2620  0.2408  0.2408  0.2379  0.2260  0.2260
  0.1869  0.2120  0.2054  0.1984  0.1934

  free energy =  -0.196895059870E+04  energy without entropy=  -0.196912986497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3920: real time    0.1048
    SETDIJ:  cpu time    0.3258: real time    0.0816
     EDDAV:  cpu time   96.6490: real time   24.4875
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   97.3839: real time   24.6782

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1866743E-04  (-0.5516112E-04)
 number of electron    3071.9999776 magnetization 
 augmentation part      927.7603314 magnetization 

  free energy =  -0.196895058003E+04  energy without entropy=  -0.196912978117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6176: real time    0.4044
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6440: real time    2.1618
    FORCOR:  cpu time    1.0475: real time    0.2616
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1206: real time    0.0302
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1968.95058003 eV

  energy  without entropy=    -1969.12978117  energy(sigma->0) =    -1969.01031374
 
 d Force = 0.9486800E-01[-0.184E-01, 0.208E+00]  d Energy = 0.9432206E-01 0.546E-03
 d Force = 0.3322192E+01[-0.744E+01, 0.141E+02]  d Ewald  = 0.3320198E+01 0.199E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0959: real time    0.2852


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0247: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1968.950580  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.581380 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.4851: real time   10.9500
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   13.6912: real time    3.4238
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time  693.8645: real time  176.5361


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8378: real time    0.2113
    SETDIJ:  cpu time    1.2505: real time    0.3127
     EDDAV:  cpu time  134.8200: real time   34.0680
       DOS:  cpu time    0.7310: real time    0.1961
    CHARGE:  cpu time    1.5545: real time    0.3909
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  139.2512: real time   35.1942

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.8581486E-01  (-0.2389382E-01)
 number of electron    3071.9999074 magnetization 
 augmentation part      927.7461049 magnetization 

  free energy =  -0.196903641356E+04  energy without entropy=  -0.196920681306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4181: real time    0.1124
    SETDIJ:  cpu time    0.3257: real time    0.0816
     EDDAV:  cpu time  127.2872: real time   32.1590
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6364: real time    0.4092
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  129.8030: real time   32.7954

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2102188E-01  (-0.2152533E-01)
 number of electron    3071.9999074 magnetization 
 augmentation part      927.7505879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4305
  1.7882  1.2169  1.2169  1.0140  1.0140  0.7991  0.7991  0.5850  0.5103  0.5103
  0.5299  0.5299  0.4018  0.0986  0.2893  0.2893  0.1150  0.1215  0.2836  0.2836
  0.1413  0.1590  0.1590  0.1588  0.2576  0.2576  0.2493  0.2442  0.2442  0.1857
  0.1956  0.1956  0.2007  0.2055  0.2250  0.2250  0.2267

  free energy =  -0.196905743544E+04  energy without entropy=  -0.196922798696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4188: real time    0.1132
    SETDIJ:  cpu time    0.3307: real time    0.0814
     EDDAV:  cpu time  134.4292: real time   33.9493
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6274: real time    0.4073
    MIXING:  cpu time    0.1316: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  136.9549: real time   34.5885

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.1295968E-03  (-0.7129574E-03)
 number of electron    3071.9999074 magnetization 
 augmentation part      927.7489283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4366
  1.8002  1.2029  1.2029  0.9946  0.9946  0.9155  0.9155  0.6141  0.6141  0.5115
  0.5115  0.5179  0.5179  0.0989  0.2828  0.2828  0.3131  0.3131  0.1118  0.1211
  0.2678  0.2678  0.1408  0.1561  0.1561  0.1561  0.2430  0.2430  0.2474  0.2433
  0.2241  0.2241  0.1856  0.2084  0.2055  0.1991  0.1924  0.1924

  free energy =  -0.196905730584E+04  energy without entropy=  -0.196922758778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4152: real time    0.1091
    SETDIJ:  cpu time    0.3270: real time    0.0820
     EDDAV:  cpu time  118.0208: real time   29.8364
       DOS:  cpu time    0.0168: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  118.7801: real time   30.0319

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.1852924E-04  (-0.9597936E-04)
 number of electron    3071.9999074 magnetization 
 augmentation part      927.7489283 magnetization 

  free energy =  -0.196905732437E+04  energy without entropy=  -0.196922786701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6226: real time    0.4057
    FORLOC:  cpu time    0.5492: real time    0.1373
    FORNL :  cpu time    8.6566: real time    2.1645
    FORCOR:  cpu time    1.0487: real time    0.2631
    FORHAR:  cpu time    0.6071: real time    0.1518
    MIXING:  cpu time    0.1354: real time    0.0339
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.05732437 eV

  energy  without entropy=    -1969.22786701  energy(sigma->0) =    -1969.11417192
 
 d Force = 0.1068077E+00[-0.795E-02, 0.222E+00]  d Energy = 0.1067443E+00 0.634E-04
 d Force = 0.2082624E+01[-0.873E+01, 0.129E+02]  d Ewald  = 0.2080694E+01 0.193E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0863: real time    0.2821


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0302: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.057324  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.688124 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.5174: real time   10.9372
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9707: real time    3.4949
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time  592.2618: real time  150.8143


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8532: real time    0.2153
    SETDIJ:  cpu time    1.4925: real time    0.3919
     EDDAV:  cpu time  129.3110: real time   32.6694
       DOS:  cpu time    0.3677: real time    0.1091
    CHARGE:  cpu time    1.7143: real time    0.4310
    MIXING:  cpu time    0.0483: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  133.7898: real time   33.8295

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.9446047E-01  (-0.2248949E-01)
 number of electron    3071.9998479 magnetization 
 augmentation part      927.7483915 magnetization 

  free energy =  -0.196915176631E+04  energy without entropy=  -0.196931412429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4012: real time    0.1075
    SETDIJ:  cpu time    0.3297: real time    0.0829
     EDDAV:  cpu time  125.7623: real time   31.7718
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6365: real time    0.4092
    MIXING:  cpu time    0.1496: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  128.2962: real time   32.4130

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2067351E-01  (-0.2067892E-01)
 number of electron    3071.9998479 magnetization 
 augmentation part      927.7396132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4256
  1.5654  1.0999  1.0999  1.0042  1.0042  0.8861  0.8861  0.4938  0.4938  0.5705
  0.4609  0.4365  0.1097  0.1152  0.1281  0.2960  0.2960  0.2972  0.2972  0.1471
  0.1569  0.2383  0.2383  0.2511  0.2511  0.2484  0.1717  0.2306  0.2306  0.1844
  0.1844  0.2155  0.2155  0.1936  0.1990

  free energy =  -0.196917243982E+04  energy without entropy=  -0.196933500812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4408: real time    0.1150
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  128.9811: real time   32.5772
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6279: real time    0.4070
    MIXING:  cpu time    0.1226: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time  131.5165: real time   33.2162

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.5817365E-03  (-0.1026800E-02)
 number of electron    3071.9998479 magnetization 
 augmentation part      927.7388891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4287
  1.5656  1.0910  1.0910  1.0214  1.0214  0.9000  0.9000  0.5502  0.5502  0.4872
  0.4872  0.5103  0.4479  0.1064  0.1154  0.1283  0.3093  0.2848  0.2848  0.1427
  0.2793  0.1553  0.1705  0.2392  0.2392  0.1818  0.1818  0.2481  0.2481  0.2308
  0.2308  0.2144  0.2144  0.2116  0.1936  0.1982

  free energy =  -0.196917185808E+04  energy without entropy=  -0.196933450159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4578: real time    0.1220
    SETDIJ:  cpu time    0.3306: real time    0.0833
     EDDAV:  cpu time  127.5490: real time   32.2262
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6350: real time    0.4088
    MIXING:  cpu time    0.1271: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time  130.1154: real time   32.8761

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.3479479E-05  (-0.1526647E-03)
 number of electron    3071.9998478 magnetization 
 augmentation part      927.7396439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4311
  1.5801  1.0387  1.0387  1.0732  1.0732  0.9421  0.9421  0.6711  0.6711  0.4735
  0.4735  0.5039  0.4473  0.1065  0.1150  0.1256  0.2839  0.2839  0.3014  0.1431
  0.2792  0.1540  0.2600  0.2420  0.2420  0.2484  0.1707  0.1813  0.1813  0.2312
  0.2312  0.2187  0.2187  0.2086  0.2086  0.1928  0.1947

  free energy =  -0.196917185460E+04  energy without entropy=  -0.196933455783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4090: real time    0.1071
    SETDIJ:  cpu time    0.3260: real time    0.0817
     EDDAV:  cpu time   86.7524: real time   22.0187
       DOS:  cpu time    0.0177: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   87.5055: real time   22.2120

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.6388122E-04  (-0.3359457E-04)
 number of electron    3071.9998478 magnetization 
 augmentation part      927.7396439 magnetization 

  free energy =  -0.196917179072E+04  energy without entropy=  -0.196933452845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5943: real time    0.3990
    FORLOC:  cpu time    0.5522: real time    0.1374
    FORNL :  cpu time    8.6780: real time    2.1702
    FORCOR:  cpu time    1.0502: real time    0.2631
    FORHAR:  cpu time    0.6079: real time    0.1521
    MIXING:  cpu time    0.1307: real time    0.0327
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.17179072 eV

  energy  without entropy=    -1969.33452845  energy(sigma->0) =    -1969.22603663
 
 d Force = 0.1143072E+00[-0.691E-03, 0.229E+00]  d Energy = 0.1144663E+00-0.159E-03
 d Force = 0.5862611E+00[-0.103E+02, 0.114E+02]  d Ewald  = 0.5842979E+00 0.196E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2160: real time    0.3310


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0385: real time    0.0177

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.171791  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.802590 eV

  maximum distance moved by ions :      0.17E-02

    WAVPRE:  cpu time   38.6041: real time   11.0092
    FEWALD:  cpu time    0.1503: real time    0.0383
    ORTHCH:  cpu time   14.1186: real time    3.5310
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time  678.7414: real time  172.8350


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0642: real time    0.2680
    SETDIJ:  cpu time    1.3824: real time    0.3458
     EDDAV:  cpu time  132.2588: real time   33.4196
       DOS:  cpu time    0.3707: real time    0.1090
    CHARGE:  cpu time    1.5655: real time    0.3937
    MIXING:  cpu time    0.0469: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  136.6907: real time   34.5484

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.9740406E-01  (-0.2344577E-01)
 number of electron    3071.9998391 magnetization 
 augmentation part      927.7347114 magnetization 

  free energy =  -0.196926925866E+04  energy without entropy=  -0.196942646653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4094: real time    0.1071
    SETDIJ:  cpu time    0.3275: real time    0.0820
     EDDAV:  cpu time  125.7150: real time   31.7642
       DOS:  cpu time    0.0180: real time    0.0045
    CHARGE:  cpu time    1.6268: real time    0.4068
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.2362: real time   32.3997

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2261126E-01  (-0.2245809E-01)
 number of electron    3071.9998391 magnetization 
 augmentation part      927.7319703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4366
  1.6466  1.1287  1.1287  1.0425  1.0425  0.8531  0.8531  0.8789  0.8789  0.4829
  0.4829  0.5013  0.4208  0.4208  0.3499  0.1063  0.1161  0.1279  0.1301  0.2874
  0.2874  0.2775  0.1555  0.1672  0.1803  0.1835  0.1835  0.2474  0.2474  0.2365
  0.2365  0.1934  0.1964  0.2102  0.2234  0.2234  0.2388  0.2262  0.2321

  free energy =  -0.196929186992E+04  energy without entropy=  -0.196944817021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4107: real time    0.1079
    SETDIJ:  cpu time    0.3261: real time    0.0817
     EDDAV:  cpu time  132.3837: real time   33.4333
       DOS:  cpu time    0.0185: real time    0.0047
    CHARGE:  cpu time    1.6321: real time    0.4082
    MIXING:  cpu time    0.1485: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  134.9178: real time   34.0724

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.7854042E-03  (-0.1098090E-02)
 number of electron    3071.9998391 magnetization 
 augmentation part      927.7344547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4227
  1.0987  1.0987  1.0216  1.0216  0.8458  0.8458  0.8590  0.8188  0.5962  0.5275
  0.5275  0.4081  0.4081  0.3810  0.3084  0.1162  0.1162  0.1379  0.2554  0.2554
  0.1592  0.1696  0.1770  0.1865  0.1865  0.1939  0.1939  0.2531  0.2457  0.2457
  0.2161  0.2274  0.2274  0.2325  0.2325

  free energy =  -0.196929108451E+04  energy without entropy=  -0.196944810100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5130: real time    0.1426
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  127.3288: real time   32.1720
       DOS:  cpu time    0.0159: real time    0.0044
    CHARGE:  cpu time    1.6339: real time    0.4058
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  129.9425: real time   32.8376

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.7808651E-04  (-0.1530363E-03)
 number of electron    3071.9998391 magnetization 
 augmentation part      927.7350115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4213
  1.1178  1.1178  1.0132  1.0132  0.8673  0.8673  0.8597  0.8597  0.5740  0.5568
  0.5568  0.4046  0.4046  0.3728  0.3167  0.1154  0.1154  0.1357  0.2584  0.2584
  0.1592  0.1630  0.2593  0.1767  0.1880  0.1880  0.1925  0.1942  0.2460  0.2460
  0.2300  0.2300  0.2149  0.2303  0.2303  0.2340

  free energy =  -0.196929116260E+04  energy without entropy=  -0.196944801810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4371: real time    0.1149
    SETDIJ:  cpu time    0.3288: real time    0.0823
     EDDAV:  cpu time   90.8150: real time   23.0334
       DOS:  cpu time    0.0160: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   91.6061: real time   23.2348

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.6779429E-04  (-0.4572836E-04)
 number of electron    3071.9998391 magnetization 
 augmentation part      927.7350115 magnetization 

  free energy =  -0.196929109480E+04  energy without entropy=  -0.196944795667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6242: real time    0.4063
    FORLOC:  cpu time    0.5520: real time    0.1382
    FORNL :  cpu time    8.6531: real time    2.1637
    FORCOR:  cpu time    1.0462: real time    0.2618
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1260: real time    0.0315
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.29109480 eV

  energy  without entropy=    -1969.44795667  energy(sigma->0) =    -1969.34338209
 
 d Force = 0.1190679E+00[ 0.426E-02, 0.234E+00]  d Energy = 0.1193041E+00-0.236E-03
 d Force =-0.1136126E+01[-0.120E+02, 0.976E+01]  d Ewald  =-0.1137980E+01 0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1102: real time    0.2904


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0480: real time    0.0178

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.291095  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.921895 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.5521: real time   11.0416
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.1294: real time    3.5339
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time  688.8347: real time  175.3892


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7255: real time    0.1845
    SETDIJ:  cpu time    1.2570: real time    0.3164
     EDDAV:  cpu time  136.4716: real time   34.5345
       DOS:  cpu time    0.0172: real time    0.0178
    CHARGE:  cpu time    1.5546: real time    0.3912
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  140.0755: real time   35.4568

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.9752512E-01  (-0.2680306E-01)
 number of electron    3071.9998714 magnetization 
 augmentation part      927.7364393 magnetization 

  free energy =  -0.196938868772E+04  energy without entropy=  -0.196954129910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4389: real time    0.1157
    SETDIJ:  cpu time    0.3370: real time    0.0851
     EDDAV:  cpu time  127.4162: real time   32.1863
       DOS:  cpu time    0.0162: real time    0.0041
    CHARGE:  cpu time    1.6314: real time    0.4079
    MIXING:  cpu time    0.1347: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time  129.9744: real time   32.8329

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2281749E-01  (-0.2325887E-01)
 number of electron    3071.9998713 magnetization 
 augmentation part      927.7290142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4242
  1.1964  1.1964  0.9600  0.9600  0.9264  0.9264  0.7564  0.7564  0.7026  0.7026
  0.6202  0.4207  0.4207  0.3846  0.3846  0.3179  0.1161  0.1161  0.1336  0.2674
  0.2674  0.1565  0.1623  0.1771  0.1771  0.2576  0.2576  0.1869  0.1920  0.1968
  0.1968  0.2138  0.2494  0.2398  0.2398  0.2257  0.2257  0.2303

  free energy =  -0.196941150520E+04  energy without entropy=  -0.196956430382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4058: real time    0.1065
    SETDIJ:  cpu time    0.3376: real time    0.0855
     EDDAV:  cpu time  137.4849: real time   34.7081
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6241: real time    0.4061
    MIXING:  cpu time    0.1372: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time  140.0067: real time   35.3447

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.2568694E-03  (-0.9347620E-03)
 number of electron    3071.9998714 magnetization 
 augmentation part      927.7321812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4263
  1.1851  1.1851  1.0158  1.0158  0.9305  0.9305  0.8115  0.8115  0.7052  0.6403
  0.6403  0.4239  0.4239  0.4042  0.4042  0.3749  0.3008  0.1151  0.1151  0.1246
  0.2605  0.2605  0.1480  0.2527  0.2527  0.2499  0.2410  0.2410  0.2299  0.2299
  0.1625  0.1683  0.2156  0.2139  0.1837  0.1837  0.1910  0.1910  0.1931

  free energy =  -0.196941124833E+04  energy without entropy=  -0.196956385988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4106: real time    0.1088
    SETDIJ:  cpu time    0.3279: real time    0.0823
     EDDAV:  cpu time  127.8130: real time   32.2876
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6376: real time    0.4096
    MIXING:  cpu time    0.1493: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  130.3561: real time   32.9301

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1418596E-04  (-0.1477389E-03)
 number of electron    3071.9998713 magnetization 
 augmentation part      927.7302691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4249
  1.0711  1.0711  1.1445  1.0493  0.8402  0.8402  0.7857  0.7857  0.7118  0.5026
  0.5026  0.4434  0.3965  0.3052  0.3052  0.3128  0.1097  0.1208  0.1251  0.2850
  0.2626  0.2626  0.1557  0.2395  0.2395  0.2360  0.1685  0.2208  0.2208  0.1830
  0.1830  0.2095  0.1916  0.1916  0.1967

  free energy =  -0.196941126252E+04  energy without entropy=  -0.196956397761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4197: real time    0.1096
    SETDIJ:  cpu time    0.3306: real time    0.0833
     EDDAV:  cpu time   93.8987: real time   23.7966
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   94.6659: real time   23.9938

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.7198076E-05  (-0.6414383E-04)
 number of electron    3071.9998713 magnetization 
 augmentation part      927.7302691 magnetization 

  free energy =  -0.196941126972E+04  energy without entropy=  -0.196956401714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6089: real time    0.4023
    FORLOC:  cpu time    0.5487: real time    0.1372
    FORNL :  cpu time    8.6528: real time    2.1640
    FORCOR:  cpu time    1.0465: real time    0.2614
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1207: real time    0.0302
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.41126972 eV

  energy  without entropy=    -1969.56401714  energy(sigma->0) =    -1969.46218553
 
 d Force = 0.1194438E+00[ 0.296E-02, 0.236E+00]  d Energy = 0.1201749E+00-0.731E-03
 d Force =-0.3068153E+01[-0.140E+02, 0.785E+01]  d Ewald  =-0.3069909E+01 0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0764: real time    0.2787


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0543: real time    0.0184

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.411270  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.042069 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6226: real time   10.9534
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.0451: real time    3.5131
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time  702.1139: real time  178.6450


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2989: real time    0.3268
    SETDIJ:  cpu time    1.0105: real time    0.2534
     EDDAV:  cpu time  138.7619: real time   35.0513
       DOS:  cpu time    0.4179: real time    0.1336
    CHARGE:  cpu time    1.5622: real time    0.3929
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  143.1016: real time   36.1709

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.9379026E-01  (-0.2546447E-01)
 number of electron    3071.9999085 magnetization 
 augmentation part      927.7259182 magnetization 

  free energy =  -0.196950505278E+04  energy without entropy=  -0.196965521154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1056
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  127.3185: real time   32.1619
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6311: real time    0.4078
    MIXING:  cpu time    0.1291: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  129.8210: real time   32.7927

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2231572E-01  (-0.2272190E-01)
 number of electron    3071.9999084 magnetization 
 augmentation part      927.7211609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4167
  1.0771  1.0771  1.1420  1.0504  0.7916  0.7916  0.8341  0.8341  0.7561  0.5077
  0.5077  0.3988  0.3988  0.3853  0.3102  0.3102  0.1079  0.1079  0.3085  0.1251
  0.1445  0.2705  0.2634  0.1603  0.2397  0.2397  0.1850  0.1850  0.1888  0.1888
  0.2360  0.2360  0.1938  0.2201  0.2201  0.2116  0.2116

  free energy =  -0.196952736850E+04  energy without entropy=  -0.196967764124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3978: real time    0.1064
    SETDIJ:  cpu time    0.3299: real time    0.0828
     EDDAV:  cpu time  138.6955: real time   35.0142
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6376: real time    0.4098
    MIXING:  cpu time    0.1324: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  141.2104: real time   35.6508

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) : 0.5221070E-04  (-0.7563532E-03)
 number of electron    3071.9999085 magnetization 
 augmentation part      927.7231083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4215
  1.1135  1.1135  1.1171  1.0714  0.8290  0.8290  0.7770  0.7770  0.7645  0.5874
  0.5874  0.4783  0.4783  0.4207  0.3067  0.3067  0.1006  0.1117  0.3080  0.1250
  0.1417  0.2820  0.1593  0.2556  0.2556  0.2387  0.2387  0.2418  0.1809  0.1870
  0.1870  0.1943  0.1943  0.1924  0.2172  0.2172  0.2150  0.2150

  free energy =  -0.196952731629E+04  energy without entropy=  -0.196967757866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4019: real time    0.1065
    SETDIJ:  cpu time    0.3329: real time    0.0839
     EDDAV:  cpu time  121.7578: real time   30.7706
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6291: real time    0.4074
    MIXING:  cpu time    0.1368: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time  124.2754: real time   31.4068

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.3882853E-04  (-0.1204189E-03)
 number of electron    3071.9999085 magnetization 
 augmentation part      927.7230294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4200
  1.1359  1.1359  1.0591  0.8729  0.8729  0.9912  0.9320  0.7080  0.7080  0.6550
  0.6550  0.4875  0.4875  0.4188  0.0951  0.3088  0.3088  0.3099  0.1171  0.1250
  0.2851  0.1393  0.1459  0.2542  0.2542  0.2377  0.2377  0.2409  0.2409  0.1725
  0.1834  0.1834  0.1857  0.1857  0.1947  0.2181  0.2181  0.2099  0.2099

  free energy =  -0.196952735512E+04  energy without entropy=  -0.196967756467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4062: real time    0.1061
    SETDIJ:  cpu time    0.3255: real time    0.0815
     EDDAV:  cpu time   80.5461: real time   20.4590
       DOS:  cpu time    0.0167: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   81.2946: real time   20.6508

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.6968545E-04  (-0.3778764E-04)
 number of electron    3071.9999085 magnetization 
 augmentation part      927.7230294 magnetization 

  free energy =  -0.196952728543E+04  energy without entropy=  -0.196967765124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6225: real time    0.4056
    FORLOC:  cpu time    0.5481: real time    0.1370
    FORNL :  cpu time    8.6387: real time    2.1607
    FORCOR:  cpu time    1.0489: real time    0.2621
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1462: real time    0.0365
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.52728543 eV

  energy  without entropy=    -1969.67765124  energy(sigma->0) =    -1969.57740737
 
 d Force = 0.1152010E+00[-0.115E-02, 0.232E+00]  d Energy = 0.1160157E+00-0.815E-03
 d Force =-0.5185828E+01[-0.161E+02, 0.575E+01]  d Ewald  =-0.5187471E+01 0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0852: real time    0.2816


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0223: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.527285  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.158085 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3788: real time   10.9716
    FEWALD:  cpu time    0.1510: real time    0.0383
    ORTHCH:  cpu time   14.0472: real time    3.5145
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time  686.5077: real time  174.7773


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0289: real time    0.2592
    SETDIJ:  cpu time    1.4014: real time    0.3512
     EDDAV:  cpu time  125.0508: real time   31.5994
       DOS:  cpu time    0.2922: real time    0.1061
    CHARGE:  cpu time    1.5515: real time    0.3904
    MIXING:  cpu time    0.0447: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  129.3715: real time   32.7181

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.8883379E-01  (-0.1994358E-01)
 number of electron    3071.9999296 magnetization 
 augmentation part      927.7168301 magnetization 

  free energy =  -0.196961618891E+04  energy without entropy=  -0.196976573881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3923: real time    0.1060
    SETDIJ:  cpu time    0.3328: real time    0.0829
     EDDAV:  cpu time  126.0783: real time   31.8494
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6362: real time    0.4092
    MIXING:  cpu time    0.1278: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  128.5855: real time   32.4844

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2036733E-01  (-0.2033068E-01)
 number of electron    3071.9999296 magnetization 
 augmentation part      927.7177288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4167
  1.1962  1.0961  1.0961  0.8541  0.8541  0.7957  0.7405  0.7405  0.7189  0.7189
  0.4474  0.4474  0.3464  0.3464  0.0894  0.3503  0.1187  0.1283  0.1411  0.2866
  0.2618  0.2555  0.2555  0.2414  0.2414  0.2493  0.1719  0.1807  0.1807  0.1889
  0.1889  0.1995  0.2229  0.2229  0.2097  0.2163

  free energy =  -0.196963655624E+04  energy without entropy=  -0.196978640637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4817: real time    0.1358
    SETDIJ:  cpu time    0.3360: real time    0.0849
     EDDAV:  cpu time  123.5811: real time   31.2260
       DOS:  cpu time    0.0161: real time    0.0041
    CHARGE:  cpu time    1.6255: real time    0.4064
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  126.1688: real time   31.8894

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7481308E-03  (-0.1093641E-02)
 number of electron    3071.9999296 magnetization 
 augmentation part      927.7137287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4211
  1.1887  1.0961  1.0961  0.8721  0.8721  0.8164  0.7678  0.7678  0.7271  0.7271
  0.5156  0.4624  0.4624  0.0923  0.3495  0.3195  0.3195  0.1174  0.1290  0.2756
  0.2756  0.1425  0.2585  0.2585  0.2484  0.2484  0.1722  0.1758  0.1931  0.1931
  0.1826  0.1887  0.2214  0.2214  0.2029  0.2087  0.2162

  free energy =  -0.196963580811E+04  energy without entropy=  -0.196978540571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4269: real time    0.1118
    SETDIJ:  cpu time    0.3319: real time    0.0837
     EDDAV:  cpu time  124.8741: real time   31.5552
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6362: real time    0.4093
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  127.4176: real time   32.1972

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.5228707E-04  (-0.1450588E-03)
 number of electron    3071.9999296 magnetization 
 augmentation part      927.7132004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4210
  1.1082  1.1082  1.1652  0.8934  0.8934  0.8099  0.8099  0.8437  0.7251  0.7251
  0.5691  0.4588  0.4588  0.0924  0.3465  0.3116  0.3116  0.1163  0.1248  0.2807
  0.2807  0.1404  0.2074  0.2074  0.2622  0.2539  0.2539  0.2450  0.2247  0.2247
  0.1730  0.2182  0.2115  0.1786  0.1820  0.1996  0.1893  0.1917

  free energy =  -0.196963586040E+04  energy without entropy=  -0.196978537923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4061: real time    0.1088
    SETDIJ:  cpu time    0.3365: real time    0.0851
     EDDAV:  cpu time   80.4368: real time   20.4340
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   81.1956: real time   20.6320

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4933256E-04  (-0.2562746E-04)
 number of electron    3071.9999296 magnetization 
 augmentation part      927.7132004 magnetization 

  free energy =  -0.196963581106E+04  energy without entropy=  -0.196978546345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6072: real time    0.4021
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6625: real time    2.1676
    FORCOR:  cpu time    1.0519: real time    0.2620
    FORHAR:  cpu time    0.6073: real time    0.1519
    MIXING:  cpu time    0.1344: real time    0.0336
    OFIELD:  cpu time    0.0016: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.63581106 eV

  energy  without entropy=    -1969.78546345  energy(sigma->0) =    -1969.68569519
 
 d Force = 0.1079325E+00[-0.890E-02, 0.225E+00]  d Energy = 0.1085256E+00-0.593E-03
 d Force =-0.7438569E+01[-0.184E+02, 0.351E+01]  d Ewald  =-0.7440043E+01 0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1211: real time    0.2938


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0212: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.635811  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.266611 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.8362: real time   11.0865
    FEWALD:  cpu time    0.1568: real time    0.0393
    ORTHCH:  cpu time   14.1976: real time    3.5614
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time  660.2254: real time  168.2061


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7072: real time    0.1796
    SETDIJ:  cpu time    1.1640: real time    0.2910
     EDDAV:  cpu time  121.0026: real time   30.5868
       DOS:  cpu time    0.7313: real time    0.1965
    CHARGE:  cpu time    1.5469: real time    0.3915
    MIXING:  cpu time    0.0478: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  125.2002: real time   31.6580

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.7760594E-01  (-0.1886191E-01)
 number of electron    3071.9999453 magnetization 
 augmentation part      927.7021261 magnetization 

  free energy =  -0.196971346634E+04  energy without entropy=  -0.196986348704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4357: real time    0.1123
    SETDIJ:  cpu time    0.3278: real time    0.0821
     EDDAV:  cpu time  125.7800: real time   31.7776
       DOS:  cpu time    0.0167: real time    0.0043
    CHARGE:  cpu time    1.6267: real time    0.4067
    MIXING:  cpu time    0.1500: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  128.3392: real time   32.4205

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1928511E-01  (-0.1974452E-01)
 number of electron    3071.9999454 magnetization 
 augmentation part      927.6991981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4190
  1.2689  1.0946  1.0946  0.8596  0.8596  0.7417  0.7417  0.6501  0.5740  0.5264
  0.5264  0.4574  0.4457  0.4457  0.1005  0.1133  0.3135  0.1355  0.1402  0.2622
  0.2622  0.2545  0.2454  0.2454  0.2468  0.2412  0.1811  0.1884  0.1884  0.1965
  0.1965  0.2276  0.2049  0.2168  0.2168

  free energy =  -0.196973275144E+04  energy without entropy=  -0.196988283471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4192: real time    0.1100
    SETDIJ:  cpu time    0.3257: real time    0.0816
     EDDAV:  cpu time  126.3584: real time   31.9309
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6352: real time    0.4089
    MIXING:  cpu time    0.1247: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  128.8809: real time   32.5670

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1448125E-04  (-0.7994625E-03)
 number of electron    3071.9999454 magnetization 
 augmentation part      927.7015239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4204
  1.2691  1.1101  1.1101  0.8640  0.8640  0.7089  0.7089  0.7063  0.7063  0.5347
  0.5347  0.4717  0.4717  0.4314  0.3881  0.0955  0.1201  0.1244  0.1407  0.2563
  0.2563  0.2643  0.1787  0.2496  0.2496  0.2370  0.2370  0.1852  0.1909  0.1909
  0.2302  0.2013  0.2071  0.2071  0.2163  0.2163

  free energy =  -0.196973273696E+04  energy without entropy=  -0.196988278584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4280: real time    0.1128
    SETDIJ:  cpu time    0.3278: real time    0.0820
     EDDAV:  cpu time  120.4894: real time   30.4556
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6276: real time    0.4070
    MIXING:  cpu time    0.1294: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  123.0193: real time   31.0942

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.7305417E-04  (-0.1852227E-03)
 number of electron    3071.9999453 magnetization 
 augmentation part      927.7035399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4208
  1.3030  1.0933  1.0933  0.8775  0.8775  0.8721  0.7619  0.7116  0.7116  0.5327
  0.5327  0.4616  0.4453  0.4453  0.3914  0.0952  0.1231  0.1231  0.1404  0.1454
  0.2636  0.2636  0.1780  0.2644  0.2530  0.2396  0.2396  0.2475  0.2342  0.1877
  0.1914  0.1981  0.2060  0.2060  0.2251  0.2162  0.2162

  free energy =  -0.196973266391E+04  energy without entropy=  -0.196988263549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4397: real time    0.1164
    SETDIJ:  cpu time    0.3331: real time    0.0831
     EDDAV:  cpu time   83.1286: real time   21.1018
       DOS:  cpu time    0.0174: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   83.9371: real time   21.3117

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.5980849E-04  (-0.4184253E-04)
 number of electron    3071.9999453 magnetization 
 augmentation part      927.7035399 magnetization 

  free energy =  -0.196973260410E+04  energy without entropy=  -0.196988262803E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6021: real time    0.4030
    FORLOC:  cpu time    0.5603: real time    0.1374
    FORNL :  cpu time    8.6447: real time    2.1620
    FORCOR:  cpu time    1.0582: real time    0.2651
    FORHAR:  cpu time    0.6068: real time    0.1518
    MIXING:  cpu time    0.1307: real time    0.0327
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.73260410 eV

  energy  without entropy=    -1969.88262803  energy(sigma->0) =    -1969.78261207
 
 d Force = 0.9669569E-01[-0.215E-01, 0.215E+00]  d Energy = 0.9679304E-01-0.974E-04
 d Force =-0.9767662E+01[-0.207E+02, 0.118E+01]  d Ewald  =-0.9768938E+01 0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0996: real time    0.2868


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0362: real time    0.0124

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.732604  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.363404 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.5497: real time   11.0611
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0919: real time    3.5346
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time  656.4282: real time  167.2784


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8941: real time    0.2311
    SETDIJ:  cpu time    1.2059: real time    0.3024
     EDDAV:  cpu time  125.9594: real time   31.8772
       DOS:  cpu time    0.4686: real time    0.1172
    CHARGE:  cpu time    1.7624: real time    0.4407
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  130.3416: real time   32.9815

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.6430271E-01  (-0.1806015E-01)
 number of electron    3071.9999381 magnetization 
 augmentation part      927.6981988 magnetization 

  free energy =  -0.196979696661E+04  energy without entropy=  -0.196994812085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4249: real time    0.1131
    SETDIJ:  cpu time    0.3328: real time    0.0838
     EDDAV:  cpu time  125.7846: real time   31.7787
       DOS:  cpu time    0.0200: real time    0.0052
    CHARGE:  cpu time    1.6332: real time    0.4084
    MIXING:  cpu time    0.1394: real time    0.0350
    --------------------------------------------
      LOOP:  cpu time  128.3345: real time   32.4241

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1808627E-01  (-0.1843317E-01)
 number of electron    3071.9999381 magnetization 
 augmentation part      927.7019688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4184
  1.3149  1.0611  1.0611  0.9448  0.9448  0.8855  0.7179  0.7179  0.7516  0.5338
  0.5338  0.4710  0.4532  0.4420  0.3901  0.3901  0.0932  0.1025  0.1245  0.1396
  0.2748  0.2748  0.1543  0.2427  0.2427  0.1735  0.2575  0.2575  0.2411  0.2411
  0.2400  0.2266  0.1869  0.1948  0.1948  0.2178  0.2043  0.2072  0.2116

  free energy =  -0.196981505289E+04  energy without entropy=  -0.196996600047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4315: real time    0.1153
    SETDIJ:  cpu time    0.3257: real time    0.0815
     EDDAV:  cpu time  127.1917: real time   32.1324
       DOS:  cpu time    0.0295: real time    0.0085
    CHARGE:  cpu time    1.6105: real time    0.4031
    MIXING:  cpu time    0.1671: real time    0.0431
    --------------------------------------------
      LOOP:  cpu time  129.7787: real time   32.7915

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2406916E-04  (-0.5369551E-03)
 number of electron    3071.9999381 magnetization 
 augmentation part      927.7028623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4135
  1.2546  0.9073  0.9073  0.9668  0.8538  0.8538  0.8296  0.6350  0.6350  0.5306
  0.5306  0.5088  0.4578  0.3380  0.1005  0.1098  0.1345  0.2692  0.2692  0.1462
  0.2314  0.2314  0.1645  0.2499  0.2499  0.2360  0.2313  0.2313  0.1852  0.2144
  0.2057  0.2057  0.2054  0.1930  0.1976

  free energy =  -0.196981502882E+04  energy without entropy=  -0.196996620369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time    0.9255: real time    0.3007
    SETDIJ:  cpu time    0.3447: real time    0.0880
     EDDAV:  cpu time  114.4542: real time   28.9499
       DOS:  cpu time    0.0160: real time    0.0046
    CHARGE:  cpu time    1.6455: real time    0.4094
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  117.4863: real time   29.7758

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.1002069E-03  (-0.1173633E-03)
 number of electron    3071.9999381 magnetization 
 augmentation part      927.7036267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4084
  1.2672  0.9123  0.9123  0.9114  0.9114  0.8376  0.8376  0.6464  0.6464  0.5296
  0.5296  0.5077  0.4687  0.3377  0.1000  0.1112  0.1238  0.1394  0.2781  0.2781
  0.1562  0.2296  0.2296  0.2549  0.2412  0.2412  0.2412  0.1774  0.1820  0.2096
  0.2096  0.2261  0.2199  0.2092  0.1944  0.1928

  free energy =  -0.196981512902E+04  energy without entropy=  -0.196996609593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4246: real time    0.1138
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time   89.3253: real time   22.6587
       DOS:  cpu time    0.0197: real time    0.0052
    CHARGE:  cpu time    1.6154: real time    0.4042
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time   91.8387: real time   23.2955

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.1386524E-03  (-0.5746341E-04)
 number of electron    3071.9999381 magnetization 
 augmentation part      927.7049043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4142
  1.2569  1.0074  0.9199  0.9199  0.8600  0.8600  0.8085  0.7420  0.7420  0.5067
  0.5067  0.5238  0.4988  0.4166  0.3351  0.1003  0.1067  0.1132  0.1376  0.2415
  0.2415  0.2669  0.2669  0.1517  0.1681  0.2587  0.2587  0.1829  0.1924  0.1977
  0.2032  0.2061  0.2337  0.2255  0.2255  0.2227  0.2180

  free energy =  -0.196981499037E+04  energy without entropy=  -0.196996616496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4338: real time    0.1157
    SETDIJ:  cpu time    0.3266: real time    0.0819
     EDDAV:  cpu time   76.3314: real time   19.4041
       DOS:  cpu time    0.0176: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   77.1093: real time   19.6061

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8491625E-05  (-0.1512481E-04)
 number of electron    3071.9999381 magnetization 
 augmentation part      927.7049043 magnetization 

  free energy =  -0.196981498188E+04  energy without entropy=  -0.196996613186E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6057: real time    0.4015
    FORLOC:  cpu time    0.5493: real time    0.1374
    FORNL :  cpu time    8.6451: real time    2.1615
    FORCOR:  cpu time    1.0434: real time    0.2612
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1301: real time    0.0325
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.81498188 eV

  energy  without entropy=    -1969.96613186  energy(sigma->0) =    -1969.86536521
 
 d Force = 0.8190636E-01[-0.364E-01, 0.200E+00]  d Energy = 0.8237778E-01-0.471E-03
 d Force =-0.1212907E+02[-0.231E+02,-0.120E+01]  d Ewald  =-0.1213009E+02 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1369: real time    0.2990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.814982  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.445782 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.2729: real time   10.9835
    FEWALD:  cpu time    0.1500: real time    0.0382
    ORTHCH:  cpu time   13.9342: real time    3.4924
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time  741.6821: real time  189.0400


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2948: real time    0.3371
    SETDIJ:  cpu time    1.2843: real time    0.3232
     EDDAV:  cpu time  126.8527: real time   32.1150
       DOS:  cpu time    0.5671: real time    0.1395
    CHARGE:  cpu time    1.5786: real time    0.3947
    MIXING:  cpu time    0.0477: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  131.6283: real time   33.3223

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.4526926E-01  (-0.2008345E-01)
 number of electron    3071.9999333 magnetization 
 augmentation part      927.7179757 magnetization 

  free energy =  -0.196986025963E+04  energy without entropy=  -0.197001303026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4240: real time    0.1144
    SETDIJ:  cpu time    0.3349: real time    0.0845
     EDDAV:  cpu time  125.5347: real time   31.7224
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6344: real time    0.4087
    MIXING:  cpu time    0.1386: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  128.0829: real time   32.3687

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2026174E-01  (-0.2027209E-01)
 number of electron    3071.9999332 magnetization 
 augmentation part      927.7131474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4315
  1.4143  1.4143  0.9836  0.9836  0.8681  0.8681  0.8701  0.8701  0.6497  0.6497
  0.5235  0.5235  0.5063  0.4524  0.3360  0.0981  0.1020  0.1119  0.2996  0.1383
  0.2626  0.2626  0.2476  0.2476  0.1502  0.1663  0.2573  0.2541  0.2408  0.1828
  0.1944  0.1972  0.1972  0.2302  0.2113  0.2113  0.2210  0.2179  0.2117

  free energy =  -0.196988052137E+04  energy without entropy=  -0.197003384630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4368: real time    0.1145
    SETDIJ:  cpu time    0.3278: real time    0.0822
     EDDAV:  cpu time  122.2282: real time   30.8922
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6267: real time    0.4069
    MIXING:  cpu time    0.1483: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  124.7844: real time   31.5371

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3027986E-03  (-0.7694259E-03)
 number of electron    3071.9999333 magnetization 
 augmentation part      927.7115143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4312
  1.5203  0.9274  0.9274  1.0130  1.0130  0.9339  0.9339  0.6641  0.6641  0.4853
  0.4853  0.4880  0.4208  0.4208  0.1012  0.1012  0.1239  0.2853  0.2441  0.2441
  0.1465  0.1538  0.2641  0.2358  0.2358  0.1713  0.2322  0.2322  0.2258  0.1869
  0.1889  0.2099  0.2099  0.2023  0.2006

  free energy =  -0.196988021857E+04  energy without entropy=  -0.197003279896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4211: real time    0.1102
    SETDIJ:  cpu time    0.3289: real time    0.0826
     EDDAV:  cpu time  120.7771: real time   30.5244
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6397: real time    0.4100
    MIXING:  cpu time    0.1285: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  123.3126: real time   31.1642

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1590984E-04  (-0.1042540E-03)
 number of electron    3071.9999333 magnetization 
 augmentation part      927.7098381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4282
  1.5075  1.1437  0.9192  0.9192  0.9794  0.9175  0.9175  0.6812  0.6812  0.4882
  0.4882  0.4861  0.4258  0.4258  0.1004  0.1051  0.1146  0.2462  0.2462  0.2855
  0.1427  0.2661  0.2661  0.1515  0.2408  0.2408  0.1642  0.2320  0.2226  0.2226
  0.1867  0.1901  0.2043  0.2043  0.1984  0.2041

  free energy =  -0.196988023448E+04  energy without entropy=  -0.197003306879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4395: real time    0.1152
    SETDIJ:  cpu time    0.3491: real time    0.0894
     EDDAV:  cpu time   77.8732: real time   19.7877
       DOS:  cpu time    0.0169: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   78.6784: real time   19.9965

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.2231624E-04  (-0.1828797E-04)
 number of electron    3071.9999333 magnetization 
 augmentation part      927.7098381 magnetization 

  free energy =  -0.196988021217E+04  energy without entropy=  -0.197003292419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6027: real time    0.4007
    FORLOC:  cpu time    0.5484: real time    0.1371
    FORNL :  cpu time    8.6524: real time    2.1639
    FORCOR:  cpu time    1.0753: real time    0.2716
    FORHAR:  cpu time    0.6080: real time    0.1520
    MIXING:  cpu time    0.1265: real time    0.0317
    OFIELD:  cpu time    0.0019: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.88021217 eV

  energy  without entropy=    -1970.03292419  energy(sigma->0) =    -1969.93111617
 
 d Force = 0.6515672E-01[-0.534E-01, 0.184E+00]  d Energy = 0.6523029E-01-0.736E-04
 d Force =-0.1446561E+02[-0.254E+02,-0.356E+01]  d Ewald  =-0.1446635E+02 0.738E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1565: real time    0.3054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0211: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.880212  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.511012 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.6636: real time   11.0287
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.0554: real time    3.5157
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time  653.9012: real time  166.6496


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0587: real time    0.2914
    SETDIJ:  cpu time    1.2521: real time    0.3132
     EDDAV:  cpu time  123.4278: real time   31.1917
       DOS:  cpu time    0.5568: real time    0.1393
    CHARGE:  cpu time    1.5899: real time    0.3975
    MIXING:  cpu time    0.0464: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  127.9345: real time   32.3455

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.2933608E-01  (-0.1890109E-01)
 number of electron    3071.9999287 magnetization 
 augmentation part      927.7192243 magnetization 

  free energy =  -0.196990957056E+04  energy without entropy=  -0.197006430952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4195: real time    0.1106
    SETDIJ:  cpu time    0.3379: real time    0.0856
     EDDAV:  cpu time  125.9155: real time   31.8184
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6298: real time    0.4076
    MIXING:  cpu time    0.1328: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  128.4531: real time   32.4601

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1786905E-01  (-0.1833273E-01)
 number of electron    3071.9999287 magnetization 
 augmentation part      927.7083512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  1.5302  1.1496  0.9047  0.9047  0.9595  0.9595  0.9504  0.6812  0.6812  0.4321
  0.4321  0.4749  0.4749  0.4557  0.4557  0.2833  0.2833  0.1000  0.1059  0.2886
  0.1212  0.1298  0.2507  0.2507  0.1519  0.1621  0.2485  0.2485  0.2216  0.2216
  0.2299  0.2235  0.1837  0.1896  0.2104  0.2069  0.1997  0.1980

  free energy =  -0.196992743961E+04  energy without entropy=  -0.197008194816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3951: real time    0.1058
    SETDIJ:  cpu time    0.3287: real time    0.0825
     EDDAV:  cpu time  120.1894: real time   30.3790
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6378: real time    0.4096
    MIXING:  cpu time    0.1360: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time  122.7052: real time   31.0156

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1061935E-04  (-0.5560880E-03)
 number of electron    3071.9999287 magnetization 
 augmentation part      927.7101222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4303
  1.4969  1.1905  0.9774  0.9774  0.9370  0.9370  0.9083  0.7004  0.7004  0.5365
  0.5365  0.5398  0.5398  0.4442  0.4442  0.2759  0.2759  0.1000  0.1060  0.2890
  0.1237  0.1288  0.2504  0.2504  0.1501  0.2537  0.2537  0.1661  0.1749  0.2221
  0.2221  0.2300  0.2204  0.2204  0.1893  0.2106  0.2066  0.1997  0.1961

  free energy =  -0.196992742899E+04  energy without entropy=  -0.197008198262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4290: real time    0.1126
    SETDIJ:  cpu time    0.3336: real time    0.0842
     EDDAV:  cpu time  114.4588: real time   28.9459
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  115.2378: real time   29.1469

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2886634E-05  (-0.7701490E-04)
 number of electron    3071.9999287 magnetization 
 augmentation part      927.7101222 magnetization 

  free energy =  -0.196992743188E+04  energy without entropy=  -0.197008212786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5932: real time    0.4002
    FORLOC:  cpu time    0.5590: real time    0.1375
    FORNL :  cpu time    8.6572: real time    2.1654
    FORCOR:  cpu time    1.0469: real time    0.2614
    FORHAR:  cpu time    0.6064: real time    0.1517
    MIXING:  cpu time    0.1469: real time    0.0367
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.92743188 eV

  energy  without entropy=    -1970.08212786  energy(sigma->0) =    -1969.97899720
 
 d Force = 0.4692949E-01[-0.716E-01, 0.165E+00]  d Energy = 0.4721971E-01-0.290E-03
 d Force =-0.1671732E+02[-0.276E+02,-0.585E+01]  d Ewald  =-0.1671775E+02 0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0755: real time    0.2785


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0231: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.927432  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.558232 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.4429: real time   10.9421
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.0762: real time    3.5210
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time  561.5000: real time  143.1154


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8363: real time    0.2106
    SETDIJ:  cpu time    1.2802: real time    0.3202
     EDDAV:  cpu time  120.6657: real time   30.5145
       DOS:  cpu time    0.4835: real time    0.1210
    CHARGE:  cpu time    1.7502: real time    0.4376
    MIXING:  cpu time    0.0447: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time  125.0631: real time   31.6159

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1216009E-01  (-0.1807547E-01)
 number of electron    3071.9999151 magnetization 
 augmentation part      927.7073550 magnetization 

  free energy =  -0.196993958908E+04  energy without entropy=  -0.197009654114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4500: real time    0.1239
    SETDIJ:  cpu time    0.3350: real time    0.0845
     EDDAV:  cpu time  125.7021: real time   31.7681
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6261: real time    0.4067
    MIXING:  cpu time    0.1252: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  128.2551: real time   32.4188

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1825552E-01  (-0.1765142E-01)
 number of electron    3071.9999152 magnetization 
 augmentation part      927.7071771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4102
  1.3032  1.1305  1.1305  0.9631  0.9631  0.8000  0.8000  0.6942  0.4650  0.4650
  0.4313  0.4028  0.4028  0.2775  0.2775  0.0995  0.1056  0.3092  0.1320  0.2727
  0.2539  0.2539  0.1492  0.1656  0.1656  0.2450  0.2450  0.2316  0.2069  0.2069
  0.1906  0.1906  0.1932  0.2247  0.2130  0.2052

  free energy =  -0.196995784460E+04  energy without entropy=  -0.197011448416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4030: real time    0.1046
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time  124.9262: real time   31.5646
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6242: real time    0.4070
    MIXING:  cpu time    0.1274: real time    0.0315
    --------------------------------------------
      LOOP:  cpu time  127.4234: real time   32.1940

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1179505E-02  (-0.1146477E-02)
 number of electron    3071.9999151 magnetization 
 augmentation part      927.7093923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4150
  1.3607  1.1192  1.1192  0.9680  0.9680  0.8224  0.8224  0.6939  0.5032  0.5032
  0.4134  0.4134  0.4246  0.3503  0.3503  0.0995  0.1057  0.2851  0.2851  0.1293
  0.2751  0.2751  0.1448  0.1563  0.1651  0.2487  0.2487  0.2469  0.1829  0.2279
  0.2122  0.2122  0.2185  0.1930  0.1964  0.2092  0.2051

  free energy =  -0.196995666509E+04  energy without entropy=  -0.197011362599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4188: real time    0.1093
    SETDIJ:  cpu time    0.3301: real time    0.0828
     EDDAV:  cpu time  128.6255: real time   32.4948
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6165: real time    0.4042
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  131.1451: real time   33.1296

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.5387369E-04  (-0.1516161E-03)
 number of electron    3071.9999151 magnetization 
 augmentation part      927.7110101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4160
  1.4087  1.1113  1.1113  0.9926  0.9926  0.8273  0.8273  0.6540  0.6540  0.4386
  0.4386  0.4726  0.4122  0.3823  0.3823  0.0994  0.1059  0.2654  0.2654  0.1309
  0.1388  0.2694  0.2694  0.2673  0.1563  0.1634  0.2330  0.2330  0.2409  0.2409
  0.2191  0.2191  0.2068  0.2068  0.1809  0.1932  0.1911  0.2051

  free energy =  -0.196995671897E+04  energy without entropy=  -0.197011363036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4298: real time    0.1126
    SETDIJ:  cpu time    0.3269: real time    0.0821
     EDDAV:  cpu time   80.3820: real time   20.4210
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   81.1538: real time   20.6194

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5274906E-04  (-0.2800201E-04)
 number of electron    3071.9999151 magnetization 
 augmentation part      927.7110101 magnetization 

  free energy =  -0.196995666622E+04  energy without entropy=  -0.197011362963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6094: real time    0.4025
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.7201: real time    2.1809
    FORCOR:  cpu time    1.0483: real time    0.2618
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1289: real time    0.0329
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.95666622 eV

  energy  without entropy=    -1970.11362963  energy(sigma->0) =    -1970.00898735
 
 d Force = 0.2870225E-01[-0.892E-01, 0.147E+00]  d Energy = 0.2923434E-01-0.532E-03
 d Force =-0.1882240E+02[-0.296E+02,-0.800E+01]  d Ewald  =-0.1882247E+02 0.714E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2545: real time    0.3369


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0237: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.956666  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.587466 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.7363: real time   11.0171
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   14.0237: real time    3.5087
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time  660.7792: real time  168.2900


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1026: real time    0.2775
    SETDIJ:  cpu time    0.6668: real time    0.1668
     EDDAV:  cpu time  126.3715: real time   31.9626
       DOS:  cpu time    0.7143: real time    0.1794
    CHARGE:  cpu time    1.7299: real time    0.4343
    MIXING:  cpu time    0.0482: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  130.6371: real time   33.0338

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.9058009E-02  (-0.2012692E-01)
 number of electron    3071.9999123 magnetization 
 augmentation part      927.7144985 magnetization 

  free energy =  -0.196994766096E+04  energy without entropy=  -0.197010738169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4773: real time    0.1264
    SETDIJ:  cpu time    0.3300: real time    0.0829
     EDDAV:  cpu time  125.7942: real time   31.7854
       DOS:  cpu time    0.0177: real time    0.0046
    CHARGE:  cpu time    1.6264: real time    0.4093
    MIXING:  cpu time    0.1568: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time  128.3993: real time   32.4451

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2038278E-01  (-0.2067914E-01)
 number of electron    3071.9999123 magnetization 
 augmentation part      927.7053825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4240
  1.3924  0.9811  0.9811  1.0931  1.0931  0.7491  0.7491  0.7063  0.7063  0.4385
  0.4385  0.4024  0.4024  0.1034  0.1082  0.2695  0.2695  0.3171  0.1313  0.2760
  0.2760  0.1478  0.2745  0.1700  0.2388  0.2388  0.2397  0.2190  0.2190  0.1815
  0.1860  0.2277  0.1976  0.2098  0.2049

  free energy =  -0.196996804374E+04  energy without entropy=  -0.197012783171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1081
    SETDIJ:  cpu time    0.3311: real time    0.0836
     EDDAV:  cpu time  124.4904: real time   31.4553
       DOS:  cpu time    0.0184: real time    0.0047
    CHARGE:  cpu time    1.6286: real time    0.4072
    MIXING:  cpu time    0.1245: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  127.0057: real time   32.0901

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.3377011E-04  (-0.5934063E-03)
 number of electron    3071.9999122 magnetization 
 augmentation part      927.7072356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4259
  1.3971  1.1131  1.1131  0.9968  0.9968  0.7348  0.7348  0.7283  0.7283  0.5136
  0.4394  0.4394  0.4001  0.4001  0.1046  0.1046  0.2651  0.2651  0.1300  0.1503
  0.2749  0.2749  0.2821  0.1699  0.2437  0.2437  0.2179  0.2179  0.2367  0.2297
  0.1817  0.1865  0.1947  0.2115  0.2062  0.2062

  free energy =  -0.196996807751E+04  energy without entropy=  -0.197012798276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4220: real time    0.1139
    SETDIJ:  cpu time    0.3320: real time    0.0836
     EDDAV:  cpu time  115.3976: real time   29.1889
       DOS:  cpu time    0.0175: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  116.1693: real time   29.3911

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.6474438E-05  (-0.8544485E-04)
 number of electron    3071.9999122 magnetization 
 augmentation part      927.7072356 magnetization 

  free energy =  -0.196996807104E+04  energy without entropy=  -0.197012789537E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6217: real time    0.4055
    FORLOC:  cpu time    0.5488: real time    0.1372
    FORNL :  cpu time    8.6752: real time    2.1696
    FORCOR:  cpu time    1.0482: real time    0.2617
    FORHAR:  cpu time    0.6084: real time    0.1522
    MIXING:  cpu time    0.1176: real time    0.0312
    OFIELD:  cpu time    0.0004: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.96807104 eV

  energy  without entropy=    -1970.12789537  energy(sigma->0) =    -1970.02134582
 
 d Force = 0.1088971E-01[-0.107E+00, 0.129E+00]  d Energy = 0.1140482E-01-0.515E-03
 d Force =-0.2073333E+02[-0.315E+02,-0.997E+01]  d Ewald  =-0.2073306E+02-0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0865: real time    0.2815


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0227: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.968071  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.598871 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.7612: real time   10.9308
    FEWALD:  cpu time    0.1500: real time    0.0381
    ORTHCH:  cpu time   13.9233: real time    3.4824
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time  570.0199: real time  145.1809


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8153: real time    0.2152
    SETDIJ:  cpu time    1.1513: real time    0.2892
     EDDAV:  cpu time  131.9023: real time   33.4135
       DOS:  cpu time    0.5398: real time    0.1373
    CHARGE:  cpu time    1.5799: real time    0.3927
    MIXING:  cpu time    0.0465: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  136.0381: real time   34.4604

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2718454E-01  (-0.2183144E-01)
 number of electron    3071.9999420 magnetization 
 augmentation part      927.7045815 magnetization 

  free energy =  -0.196994089297E+04  energy without entropy=  -0.197010469618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4345: real time    0.1143
    SETDIJ:  cpu time    0.3274: real time    0.0819
     EDDAV:  cpu time  125.7118: real time   31.7677
       DOS:  cpu time    0.0176: real time    0.0045
    CHARGE:  cpu time    1.6371: real time    0.4093
    MIXING:  cpu time    0.1328: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  128.2648: real time   32.4122

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2106106E-01  (-0.2139157E-01)
 number of electron    3071.9999420 magnetization 
 augmentation part      927.7056574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4195
  1.4102  1.1118  1.1118  0.9719  0.9719  0.7736  0.7736  0.7463  0.7463  0.4463
  0.4463  0.4929  0.3948  0.3948  0.2650  0.2650  0.1038  0.1052  0.3079  0.3079
  0.1310  0.2718  0.2718  0.2733  0.1439  0.2420  0.2339  0.2318  0.2318  0.2148
  0.2148  0.1747  0.2110  0.1854  0.1854  0.1989  0.1892  0.1892

  free energy =  -0.196996195403E+04  energy without entropy=  -0.197012585268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4154: real time    0.1092
    SETDIJ:  cpu time    0.3262: real time    0.0817
     EDDAV:  cpu time  129.1135: real time   32.6207
       DOS:  cpu time    0.0167: real time    0.0042
    CHARGE:  cpu time    1.6258: real time    0.4068
    MIXING:  cpu time    0.1362: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  131.6290: real time   33.2550

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1202162E-03  (-0.7416478E-03)
 number of electron    3071.9999420 magnetization 
 augmentation part      927.7069104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4247
  1.3644  1.3644  1.0004  1.0004  0.9452  0.8026  0.8026  0.7492  0.7492  0.5614
  0.5614  0.4088  0.4088  0.4047  0.4047  0.2686  0.2686  0.1031  0.1053  0.2885
  0.2885  0.1259  0.2862  0.1456  0.1456  0.2501  0.2438  0.2438  0.2373  0.2296
  0.2172  0.2172  0.2165  0.2077  0.1830  0.1830  0.1875  0.2002  0.1929

  free energy =  -0.196996183381E+04  energy without entropy=  -0.197012569762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3973: real time    0.1064
    SETDIJ:  cpu time    0.3294: real time    0.0828
     EDDAV:  cpu time  122.1317: real time   30.8741
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6400: real time    0.4101
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  124.6652: real time   31.5152

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2277480E-04  (-0.1167688E-03)
 number of electron    3071.9999420 magnetization 
 augmentation part      927.7080890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4255
  1.5946  1.3417  0.9583  0.9583  0.6901  0.6901  0.7729  0.7352  0.7352  0.5718
  0.4389  0.4389  0.3004  0.3004  0.1025  0.3083  0.3083  0.1101  0.1231  0.2521
  0.2521  0.2685  0.1522  0.2428  0.2428  0.1728  0.2014  0.2014  0.2302  0.2271
  0.2111  0.1850  0.1850  0.1944  0.1944

  free energy =  -0.196996185659E+04  energy without entropy=  -0.197012555455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0201: real time    0.3145
    SETDIJ:  cpu time    0.3319: real time    0.0837
     EDDAV:  cpu time   85.6586: real time   21.7356
       DOS:  cpu time    0.0177: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   87.0277: real time   22.1381

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2104492E-04  (-0.4079059E-04)
 number of electron    3071.9999420 magnetization 
 augmentation part      927.7080890 magnetization 

  free energy =  -0.196996183554E+04  energy without entropy=  -0.197012566076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6163: real time    0.4041
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6681: real time    2.1678
    FORCOR:  cpu time    1.1131: real time    0.2839
    FORHAR:  cpu time    0.6114: real time    0.1533
    MIXING:  cpu time    0.1209: real time    0.0302
    OFIELD:  cpu time    0.0017: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.96183554 eV

  energy  without entropy=    -1970.12566076  energy(sigma->0) =    -1970.01644395
 
 d Force =-0.5934878E-02[-0.123E+00, 0.111E+00]  d Energy =-0.6235497E-02 0.301E-03
 d Force =-0.2238991E+02[-0.331E+02,-0.117E+02]  d Ewald  =-0.2238932E+02-0.590E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2551: real time    0.3727


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0202: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.961836  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.592635 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time   38.4338: real time   10.9700
    FEWALD:  cpu time    0.1504: real time    0.0381
    ORTHCH:  cpu time   14.0233: real time    3.5073
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time  675.0577: real time  172.0883


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1638: real time    0.2933
    SETDIJ:  cpu time    1.1481: real time    0.2872
     EDDAV:  cpu time  132.4019: real time   33.4805
       DOS:  cpu time    0.7416: real time    0.2067
    CHARGE:  cpu time    1.5671: real time    0.3941
    MIXING:  cpu time    0.0452: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  137.0698: real time   34.6737

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.4531583E-01  (-0.2444252E-01)
 number of electron    3071.9999996 magnetization 
 augmentation part      927.7162522 magnetization 

  free energy =  -0.196991654076E+04  energy without entropy=  -0.197008561737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5810: real time    0.1666
    SETDIJ:  cpu time    0.3826: real time    0.1008
     EDDAV:  cpu time  125.5823: real time   31.7392
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6191: real time    0.4049
    MIXING:  cpu time    0.1299: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time  128.3122: real time   32.4484

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2377446E-01  (-0.2367507E-01)
 number of electron    3071.9999996 magnetization 
 augmentation part      927.7135424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4193
  1.5902  1.3525  0.9489  0.9489  0.7028  0.7028  0.7832  0.7438  0.7438  0.5848
  0.4393  0.4393  0.4516  0.3104  0.3104  0.1017  0.1098  0.1232  0.2575  0.2575
  0.1351  0.1456  0.2826  0.2826  0.2743  0.1781  0.1781  0.1819  0.2299  0.2299
  0.1896  0.1935  0.2373  0.2053  0.2142  0.2284  0.2237

  free energy =  -0.196994031522E+04  energy without entropy=  -0.197010904076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4220: real time    0.1103
    SETDIJ:  cpu time    0.3352: real time    0.0848
     EDDAV:  cpu time  127.7281: real time   32.2693
       DOS:  cpu time    0.0187: real time    0.0048
    CHARGE:  cpu time    1.6323: real time    0.4081
    MIXING:  cpu time    0.1327: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  130.2697: real time   32.9107

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7509839E-03  (-0.1113029E-02)
 number of electron    3071.9999996 magnetization 
 augmentation part      927.7102265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4220
  1.5934  1.3537  0.9514  0.9514  0.7367  0.7367  0.8030  0.7449  0.7449  0.5844
  0.4562  0.4562  0.4368  0.4368  0.3110  0.3110  0.0972  0.2536  0.2536  0.2866
  0.2866  0.1098  0.1231  0.1380  0.2588  0.1455  0.2353  0.2353  0.2284  0.2262
  0.2082  0.2082  0.1860  0.1860  0.2036  0.1801  0.1835  0.1934

  free energy =  -0.196993956423E+04  energy without entropy=  -0.197010859582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4108: real time    0.1075
    SETDIJ:  cpu time    0.3366: real time    0.0851
     EDDAV:  cpu time  131.4203: real time   33.1930
       DOS:  cpu time    0.0185: real time    0.0048
    CHARGE:  cpu time    1.6177: real time    0.4045
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  133.9408: real time   33.8290

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.5915243E-04  (-0.1367040E-03)
 number of electron    3071.9999996 magnetization 
 augmentation part      927.7114428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4217
  1.5867  1.3536  0.9626  0.9626  0.7659  0.7659  0.7994  0.7586  0.7586  0.5689
  0.4697  0.4697  0.4649  0.4649  0.3101  0.3101  0.0971  0.1091  0.1230  0.2515
  0.2515  0.2945  0.2945  0.1386  0.1449  0.2522  0.2522  0.2497  0.1732  0.1732
  0.2167  0.2167  0.2291  0.2270  0.2115  0.2020  0.1831  0.1932  0.1896

  free energy =  -0.196993962339E+04  energy without entropy=  -0.197010841371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4085: real time    0.1094
    SETDIJ:  cpu time    0.3265: real time    0.0818
     EDDAV:  cpu time   77.8082: real time   19.7686
       DOS:  cpu time    0.0169: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   78.5603: real time   19.9643

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4001876E-04  (-0.1963389E-04)
 number of electron    3071.9999996 magnetization 
 augmentation part      927.7114428 magnetization 

  free energy =  -0.196993958337E+04  energy without entropy=  -0.197010859863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6207: real time    0.4054
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6463: real time    2.1622
    FORCOR:  cpu time    1.0523: real time    0.2637
    FORHAR:  cpu time    0.6081: real time    0.1518
    MIXING:  cpu time    0.1468: real time    0.0367
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.93958337 eV

  energy  without entropy=    -1970.10859863  energy(sigma->0) =    -1969.99592179
 
 d Force =-0.2239767E-01[-0.140E+00, 0.956E-01]  d Energy =-0.2225217E-01-0.145E-03
 d Force =-0.2373673E+02[-0.343E+02,-0.131E+02]  d Ewald  =-0.2373585E+02-0.879E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1122: real time    0.2906


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0227: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.939583  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.570383 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.7502: real time   10.9725
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.1348: real time    3.5345
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time  675.5002: real time  171.9754


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7420: real time    0.1873
    SETDIJ:  cpu time    1.3777: real time    0.3453
     EDDAV:  cpu time  132.0621: real time   33.3857
       DOS:  cpu time    0.5575: real time    0.1383
    CHARGE:  cpu time    1.5690: real time    0.3923
    MIXING:  cpu time    0.0464: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time  136.3568: real time   34.4610

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.5750525E-01  (-0.2004097E-01)
 number of electron    3072.0000445 magnetization 
 augmentation part      927.7168586 magnetization 

  free energy =  -0.196988211813E+04  energy without entropy=  -0.197005687303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4550: real time    0.1213
    SETDIJ:  cpu time    0.3299: real time    0.0829
     EDDAV:  cpu time  127.1858: real time   32.1284
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6309: real time    0.4104
    MIXING:  cpu time    0.1263: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time  129.7436: real time   32.7779

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2476137E-01  (-0.2155662E-01)
 number of electron    3072.0000446 magnetization 
 augmentation part      927.7213620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4253
  1.5250  1.3054  0.9339  0.9339  0.8427  0.8427  0.8395  0.6163  0.6163  0.5333
  0.5333  0.5118  0.3932  0.3124  0.3124  0.0998  0.1185  0.1185  0.2925  0.2925
  0.1421  0.2699  0.2247  0.2247  0.2468  0.2326  0.2326  0.2160  0.2160  0.1763
  0.1763  0.1892  0.1892  0.2105  0.2017  0.1871

  free energy =  -0.196990687950E+04  energy without entropy=  -0.197008362840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4376: real time    0.1148
    SETDIJ:  cpu time    0.3253: real time    0.0816
     EDDAV:  cpu time  127.1783: real time   32.1286
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6223: real time    0.4057
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  129.7103: real time   32.7670

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.5013380E-02  (-0.2944184E-02)
 number of electron    3072.0000445 magnetization 
 augmentation part      927.7173166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4225
  1.5252  1.3052  0.9378  0.9378  0.8332  0.8332  0.8487  0.6113  0.6113  0.5686
  0.5686  0.5149  0.3236  0.3236  0.3390  0.3390  0.0890  0.1005  0.1231  0.2918
  0.1423  0.2753  0.2499  0.2499  0.2521  0.2327  0.2181  0.2181  0.2178  0.2178
  0.1730  0.1784  0.1920  0.1920  0.1882  0.2102  0.1992

  free energy =  -0.196990186612E+04  energy without entropy=  -0.197007749930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4115: real time    0.1099
    SETDIJ:  cpu time    0.3613: real time    0.0934
     EDDAV:  cpu time  136.6267: real time   34.4960
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6347: real time    0.4089
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  139.1836: real time   35.1457

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.1286413E-04  (-0.3527444E-03)
 number of electron    3072.0000445 magnetization 
 augmentation part      927.7167530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4262
  1.5228  1.2999  0.9782  0.9782  0.8994  0.8173  0.8173  0.6849  0.6849  0.5932
  0.5932  0.5172  0.3991  0.3991  0.3014  0.3014  0.0880  0.0997  0.1210  0.2975
  0.1410  0.2740  0.2560  0.2560  0.2538  0.2090  0.2090  0.1758  0.1775  0.1775
  0.2324  0.1962  0.1962  0.2191  0.2191  0.2114  0.1969  0.1997

  free energy =  -0.196990185325E+04  energy without entropy=  -0.197007720264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4335: real time    0.1142
    SETDIJ:  cpu time    0.3312: real time    0.0834
     EDDAV:  cpu time  106.4752: real time   26.9533
       DOS:  cpu time    0.0191: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time  107.2588: real time   27.1558

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) : 0.2305506E-04  (-0.6168851E-04)
 number of electron    3072.0000445 magnetization 
 augmentation part      927.7167530 magnetization 

  free energy =  -0.196990183020E+04  energy without entropy=  -0.197007709837E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6088: real time    0.4022
    FORLOC:  cpu time    0.5490: real time    0.1373
    FORNL :  cpu time    8.6446: real time    2.1625
    FORCOR:  cpu time    1.0499: real time    0.2627
    FORHAR:  cpu time    0.5975: real time    0.1519
    MIXING:  cpu time    0.1410: real time    0.0330
    OFIELD:  cpu time    0.0003: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.90183020 eV

  energy  without entropy=    -1970.07709837  energy(sigma->0) =    -1969.96025292
 
 d Force =-0.3825808E-01[-0.156E+00, 0.792E-01]  d Energy =-0.3775317E-01-0.505E-03
 d Force =-0.2471174E+02[-0.352E+02,-0.142E+02]  d Ewald  =-0.2471059E+02-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0843: real time    0.2812


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0226: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.901830  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.532630 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.4758: real time   10.9461
    FEWALD:  cpu time    0.1495: real time    0.0379
    ORTHCH:  cpu time   13.9879: real time    3.4978
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  709.8086: real time  180.5484


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6729: real time    0.1716
    SETDIJ:  cpu time    1.3107: real time    0.3280
     EDDAV:  cpu time  131.9759: real time   33.3752
       DOS:  cpu time    0.0060: real time    0.0063
    CHARGE:  cpu time    1.5717: real time    0.3952
    MIXING:  cpu time    0.0479: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  135.5873: real time   34.2889

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.7209548E-01  (-0.2003137E-01)
 number of electron    3072.0000479 magnetization 
 augmentation part      927.7296586 magnetization 

  free energy =  -0.196982975778E+04  energy without entropy=  -0.197001336780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4229: real time    0.1152
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  125.6641: real time   31.7528
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6246: real time    0.4063
    MIXING:  cpu time    0.1508: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time  128.2066: real time   32.3982

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2026913E-01  (-0.2079908E-01)
 number of electron    3072.0000479 magnetization 
 augmentation part      927.7241730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3973
  1.3660  1.0095  0.9038  0.9038  0.9038  0.7641  0.7641  0.5979  0.5979  0.4581
  0.3784  0.3784  0.0850  0.0961  0.3051  0.3051  0.1268  0.3063  0.1497  0.1651
  0.2665  0.2665  0.2245  0.2245  0.2567  0.2425  0.2425  0.2103  0.2103  0.1801
  0.1880  0.2173  0.2013  0.2013  0.2061

  free energy =  -0.196985002691E+04  energy without entropy=  -0.197003275832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4033: real time    0.1057
    SETDIJ:  cpu time    0.3309: real time    0.0835
     EDDAV:  cpu time  130.5220: real time   32.9660
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6355: real time    0.4089
    MIXING:  cpu time    0.1372: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  133.0456: real time   33.6031

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.1508580E-03  (-0.6390908E-03)
 number of electron    3072.0000479 magnetization 
 augmentation part      927.7249116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3959
  1.3743  1.0110  0.9207  0.9207  0.8633  0.7752  0.7752  0.5717  0.5717  0.4836
  0.4629  0.4629  0.0834  0.0961  0.3026  0.3026  0.3085  0.1273  0.2684  0.2684
  0.2548  0.2548  0.2405  0.2405  0.1463  0.1626  0.2311  0.1765  0.1765  0.1907
  0.1907  0.2181  0.2148  0.1993  0.1993  0.2045

  free energy =  -0.196985017776E+04  energy without entropy=  -0.197003312794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4120: real time    0.1075
    SETDIJ:  cpu time    0.3401: real time    0.0864
     EDDAV:  cpu time  122.1889: real time   30.8805
       DOS:  cpu time    0.0179: real time    0.0045
    CHARGE:  cpu time    1.6154: real time    0.4040
    MIXING:  cpu time    0.1401: real time    0.0360
    --------------------------------------------
      LOOP:  cpu time  124.7152: real time   31.5193

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.3570656E-04  (-0.1501430E-03)
 number of electron    3072.0000478 magnetization 
 augmentation part      927.7246957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3978
  1.4574  1.0173  0.9313  0.9313  0.8167  0.8167  0.7672  0.5836  0.5836  0.5526
  0.5042  0.5042  0.0815  0.1046  0.1046  0.3053  0.3053  0.1315  0.2989  0.2482
  0.2482  0.2766  0.2567  0.2567  0.1591  0.2560  0.1995  0.1995  0.2369  0.1742
  0.1809  0.1849  0.1978  0.2041  0.2080  0.2155  0.2177

  free energy =  -0.196985014206E+04  energy without entropy=  -0.197003303851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4641: real time    0.1233
    SETDIJ:  cpu time    0.3322: real time    0.0837
     EDDAV:  cpu time   83.1480: real time   21.1106
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   83.9606: real time   21.3216

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.4936778E-04  (-0.4000810E-04)
 number of electron    3072.0000478 magnetization 
 augmentation part      927.7246957 magnetization 

  free energy =  -0.196985009269E+04  energy without entropy=  -0.197003314182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6605: real time    0.4155
    FORLOC:  cpu time    0.5505: real time    0.1376
    FORNL :  cpu time    8.6952: real time    2.1749
    FORCOR:  cpu time    1.0465: real time    0.2613
    FORHAR:  cpu time    0.6069: real time    0.1518
    MIXING:  cpu time    0.1298: real time    0.0325
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.85009269 eV

  energy  without entropy=    -1970.03314182  energy(sigma->0) =    -1969.91110907
 
 d Force =-0.5211670E-01[-0.169E+00, 0.652E-01]  d Energy =-0.5173751E-01-0.379E-03
 d Force =-0.2527446E+02[-0.357E+02,-0.148E+02]  d Ewald  =-0.2527306E+02-0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0832: real time    0.2813


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0221: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.850093  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.480892 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3856: real time   10.9589
    FEWALD:  cpu time    0.1567: real time    0.0385
    ORTHCH:  cpu time   13.8934: real time    3.4742
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time  672.5514: real time  171.2787


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7534: real time    0.1922
    SETDIJ:  cpu time    1.3252: real time    0.3311
     EDDAV:  cpu time  130.6261: real time   33.0026
       DOS:  cpu time    0.5501: real time    0.1389
    CHARGE:  cpu time    1.6833: real time    0.4196
    MIXING:  cpu time    0.0473: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  134.9882: real time   34.0969

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8325744E-01  (-0.2130768E-01)
 number of electron    3072.0000107 magnetization 
 augmentation part      927.7313063 magnetization 

  free energy =  -0.196976688462E+04  energy without entropy=  -0.196995743600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4148: real time    0.1088
    SETDIJ:  cpu time    0.3283: real time    0.0824
     EDDAV:  cpu time  127.4581: real time   32.1977
       DOS:  cpu time    0.0181: real time    0.0046
    CHARGE:  cpu time    1.6355: real time    0.4089
    MIXING:  cpu time    0.1317: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  129.9841: real time   32.8366

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2019741E-01  (-0.2042582E-01)
 number of electron    3072.0000107 magnetization 
 augmentation part      927.7289220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4007
  1.4921  0.9556  0.9556  0.9962  0.8473  0.8473  0.7673  0.6553  0.6553  0.5282
  0.5282  0.4373  0.4373  0.0848  0.0934  0.0934  0.3534  0.1258  0.2914  0.2914
  0.2691  0.2691  0.2805  0.2805  0.1589  0.2493  0.2394  0.2394  0.1997  0.1997
  0.1755  0.1755  0.1855  0.2293  0.1944  0.2046  0.2168  0.2098  0.2129

  free energy =  -0.196978708203E+04  energy without entropy=  -0.196997876292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4133: real time    0.1100
    SETDIJ:  cpu time    0.3462: real time    0.0844
     EDDAV:  cpu time  137.1776: real time   34.6342
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6353: real time    0.4089
    MIXING:  cpu time    0.1494: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  139.7404: real time   35.2790

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.6932591E-05  (-0.5747696E-03)
 number of electron    3072.0000107 magnetization 
 augmentation part      927.7272257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4029
  1.2572  0.8884  0.8884  0.8961  0.8961  0.7995  0.7995  0.7976  0.5129  0.5129
  0.4770  0.4770  0.3662  0.2972  0.2972  0.0929  0.1081  0.1097  0.1487  0.2780
  0.2418  0.2418  0.2492  0.2492  0.1699  0.1769  0.2319  0.2319  0.1898  0.1898
  0.1947  0.1947  0.2161  0.2126  0.2126

  free energy =  -0.196978708896E+04  energy without entropy=  -0.196997792999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4093: real time    0.1137
    SETDIJ:  cpu time    0.3331: real time    0.0816
     EDDAV:  cpu time  105.7497: real time   26.7708
       DOS:  cpu time    0.5379: real time    0.3731
    --------------------------------------------
      LOOP:  cpu time  107.0284: real time   27.3457

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.2003077E-04  (-0.6821441E-04)
 number of electron    3072.0000107 magnetization 
 augmentation part      927.7272257 magnetization 

  free energy =  -0.196978710899E+04  energy without entropy=  -0.196997830897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5588: real time    0.3912
    FORLOC:  cpu time    0.5501: real time    0.1375
    FORNL :  cpu time    8.5882: real time    2.1479
    FORCOR:  cpu time    1.0472: real time    0.2617
    FORHAR:  cpu time    0.6081: real time    0.1521
    MIXING:  cpu time    0.1212: real time    0.0303
    OFIELD:  cpu time    0.0014: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.78710899 eV

  energy  without entropy=    -1969.97830897  energy(sigma->0) =    -1969.85084232
 
 d Force =-0.6401799E-01[-0.181E+00, 0.533E-01]  d Energy =-0.6298370E-01-0.103E-02
 d Force =-0.2538823E+02[-0.357E+02,-0.151E+02]  d Ewald  =-0.2538654E+02-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0848: real time    0.2812


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0523: real time    0.0176

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.787109  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.417909 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.6803: real time   10.9147
    FEWALD:  cpu time    0.1586: real time    0.0409
    ORTHCH:  cpu time   14.1412: real time    3.5393
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  579.1662: real time  147.9342


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7756: real time    0.1961
    SETDIJ:  cpu time    1.3558: real time    0.3391
     EDDAV:  cpu time  131.2481: real time   33.1987
       DOS:  cpu time    0.7603: real time    0.2254
    CHARGE:  cpu time    1.5569: real time    0.3916
    MIXING:  cpu time    0.0454: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  135.7466: real time   34.3636

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.8954371E-01  (-0.1896803E-01)
 number of electron    3071.9999618 magnetization 
 augmentation part      927.7268080 magnetization 

  free energy =  -0.196969754525E+04  energy without entropy=  -0.196989779222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4517: real time    0.1218
    SETDIJ:  cpu time    0.3263: real time    0.0817
     EDDAV:  cpu time  127.3700: real time   32.1788
       DOS:  cpu time    0.0200: real time    0.0053
    CHARGE:  cpu time    1.6426: real time    0.4107
    MIXING:  cpu time    0.1289: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.9369: real time   32.8297

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1976891E-01  (-0.1920320E-01)
 number of electron    3071.9999618 magnetization 
 augmentation part      927.7284012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4007
  1.2430  0.9087  0.9087  0.9146  0.9146  0.8622  0.8622  0.7868  0.5213  0.5213
  0.4772  0.4772  0.4055  0.0876  0.2942  0.2942  0.1063  0.1113  0.2666  0.2666
  0.2859  0.2859  0.1376  0.1584  0.2552  0.1724  0.2376  0.1847  0.1924  0.1924
  0.1892  0.2284  0.2215  0.2215  0.2136  0.2136  0.2062

  free energy =  -0.196971731416E+04  energy without entropy=  -0.196991650668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4051: real time    0.1060
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  123.2074: real time   31.1366
       DOS:  cpu time    0.0188: real time    0.0049
    CHARGE:  cpu time    1.6221: real time    0.4056
    MIXING:  cpu time    0.1334: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  125.7140: real time   31.7684

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1493049E-02  (-0.1384264E-02)
 number of electron    3071.9999618 magnetization 
 augmentation part      927.7268595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4054
  1.2323  0.9491  0.9491  0.8666  0.8666  0.9009  0.9009  0.8733  0.5341  0.5341
  0.5504  0.4804  0.4122  0.4122  0.0863  0.2956  0.2956  0.1065  0.1096  0.1309
  0.2491  0.2491  0.2779  0.2779  0.1560  0.2522  0.1724  0.1933  0.1933  0.1826
  0.1893  0.2317  0.2317  0.2007  0.2133  0.2133  0.2165  0.2165

  free energy =  -0.196971582111E+04  energy without entropy=  -0.196991545017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4166: real time    0.1102
    SETDIJ:  cpu time    0.3258: real time    0.0815
     EDDAV:  cpu time  131.5850: real time   33.2340
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6406: real time    0.4102
    MIXING:  cpu time    0.1377: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time  134.1222: real time   33.8746

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) :-0.7370027E-04  (-0.1837941E-03)
 number of electron    3071.9999618 magnetization 
 augmentation part      927.7271103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4074
  1.1908  1.0057  1.0057  0.9890  0.8818  0.8818  0.8775  0.8775  0.5589  0.5589
  0.5672  0.4716  0.4274  0.4274  0.0862  0.2971  0.2971  0.1044  0.1087  0.1222
  0.2477  0.2477  0.2788  0.2788  0.1548  0.1730  0.1816  0.1865  0.1907  0.1907
  0.2397  0.2397  0.2287  0.2287  0.2306  0.2168  0.2168  0.2110  0.2110

  free energy =  -0.196971589482E+04  energy without entropy=  -0.196991580146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3990: real time    0.1069
    SETDIJ:  cpu time    0.3267: real time    0.0818
     EDDAV:  cpu time   85.4522: real time   21.6872
       DOS:  cpu time    0.0175: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   86.1954: real time   21.8803

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4007400E-04  (-0.3436158E-04)
 number of electron    3071.9999618 magnetization 
 augmentation part      927.7271103 magnetization 

  free energy =  -0.196971585474E+04  energy without entropy=  -0.196991563802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6111: real time    0.4006
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6224: real time    2.1566
    FORCOR:  cpu time    1.0493: real time    0.2622
    FORHAR:  cpu time    0.6069: real time    0.1517
    MIXING:  cpu time    0.1505: real time    0.0378
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.71585474 eV

  energy  without entropy=    -1969.91563802  energy(sigma->0) =    -1969.78244917
 
 d Force =-0.7208974E-01[-0.188E+00, 0.437E-01]  d Energy =-0.7125425E-01-0.835E-03
 d Force =-0.2500999E+02[-0.352E+02,-0.148E+02]  d Ewald  =-0.2500821E+02-0.179E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1203: real time    0.2934


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0274: real time    0.0127

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.715855  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.346654 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3231: real time   10.9715
    FEWALD:  cpu time    0.1504: real time    0.0382
    ORTHCH:  cpu time   14.0066: real time    3.5032
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time  678.7358: real time  172.8926


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1506: real time    0.2895
    SETDIJ:  cpu time    1.2249: real time    0.3071
     EDDAV:  cpu time  128.3458: real time   32.4378
       DOS:  cpu time    0.7377: real time    0.1968
    CHARGE:  cpu time    1.5616: real time    0.3936
    MIXING:  cpu time    0.0453: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time  133.0695: real time   33.6371

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.9601216E-01  (-0.1975180E-01)
 number of electron    3071.9999348 magnetization 
 augmentation part      927.7298251 magnetization 

  free energy =  -0.196961988265E+04  energy without entropy=  -0.196982782836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4229: real time    0.1108
    SETDIJ:  cpu time    0.3264: real time    0.0817
     EDDAV:  cpu time  127.5461: real time   32.2318
       DOS:  cpu time    0.0184: real time    0.0047
    CHARGE:  cpu time    1.6139: real time    0.4046
    MIXING:  cpu time    0.1284: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  130.0549: real time   32.8644

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2095527E-01  (-0.2114646E-01)
 number of electron    3071.9999348 magnetization 
 augmentation part      927.7249552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3997
  1.0113  1.0113  0.9682  0.9682  0.8447  0.8447  0.6864  0.6864  0.6571  0.5344
  0.4571  0.4571  0.4167  0.0951  0.3209  0.1157  0.1157  0.2873  0.2873  0.2551
  0.2551  0.1599  0.1700  0.1700  0.1890  0.1890  0.2543  0.2423  0.2423  0.2377
  0.2216  0.2216  0.2126  0.2126  0.2006  0.1888

  free energy =  -0.196964083792E+04  energy without entropy=  -0.196984897762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4233: real time    0.1109
    SETDIJ:  cpu time    0.3357: real time    0.0848
     EDDAV:  cpu time  124.7852: real time   31.5280
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6380: real time    0.4096
    MIXING:  cpu time    0.1274: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time  127.3267: real time   32.1696

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2765752E-03  (-0.7691459E-03)
 number of electron    3071.9999348 magnetization 
 augmentation part      927.7256689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4039
  1.0602  1.0602  0.9634  0.9634  0.8368  0.8368  0.6823  0.6823  0.6444  0.6121
  0.6121  0.4450  0.4450  0.3388  0.0957  0.2808  0.2808  0.2573  0.2573  0.1169
  0.1169  0.2703  0.2703  0.2467  0.2467  0.1573  0.1696  0.1696  0.1755  0.1941
  0.1941  0.1919  0.2225  0.2225  0.2123  0.2123  0.2012

  free energy =  -0.196964056134E+04  energy without entropy=  -0.196984875115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4454: real time    0.1187
    SETDIJ:  cpu time    0.3262: real time    0.0816
     EDDAV:  cpu time  121.7546: real time   30.7707
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6263: real time    0.4066
    MIXING:  cpu time    0.1325: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time  124.3020: real time   31.4152

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.5483715E-04  (-0.1214461E-03)
 number of electron    3071.9999348 magnetization 
 augmentation part      927.7265229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4012
  1.0832  1.0832  0.9671  0.9671  0.8248  0.8248  0.7442  0.7442  0.6366  0.6019
  0.6019  0.4554  0.4554  0.3406  0.0945  0.1139  0.1139  0.2551  0.2551  0.2765
  0.2765  0.1380  0.2745  0.2745  0.1553  0.2460  0.2460  0.2016  0.2016  0.1712
  0.1754  0.1819  0.1918  0.2018  0.2225  0.2225  0.2107  0.2163

  free energy =  -0.196964061618E+04  energy without entropy=  -0.196984879782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4228: real time    0.1104
    SETDIJ:  cpu time    0.3265: real time    0.0817
     EDDAV:  cpu time   77.7662: real time   19.7627
       DOS:  cpu time    0.0173: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   78.5332: real time   19.9594

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.6040250E-04  (-0.3260366E-04)
 number of electron    3071.9999348 magnetization 
 augmentation part      927.7265229 magnetization 

  free energy =  -0.196964055578E+04  energy without entropy=  -0.196984869546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6168: real time    0.4042
    FORLOC:  cpu time    0.5516: real time    0.1381
    FORNL :  cpu time    8.6410: real time    2.1612
    FORCOR:  cpu time    1.0522: real time    0.2631
    FORHAR:  cpu time    0.6070: real time    0.1518
    MIXING:  cpu time    0.1340: real time    0.0335
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.64055578 eV

  energy  without entropy=    -1969.84869546  energy(sigma->0) =    -1969.70993567
 
 d Force =-0.7563060E-01[-0.191E+00, 0.396E-01]  d Energy =-0.7529896E-01-0.332E-03
 d Force =-0.2411932E+02[-0.342E+02,-0.140E+02]  d Ewald  =-0.2411740E+02-0.192E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0660: real time    0.2751


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0213: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.640556  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.271356 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2424: real time   10.9336
    FEWALD:  cpu time    0.1503: real time    0.0381
    ORTHCH:  cpu time   14.0655: real time    3.5159
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time  660.6485: real time  168.2842


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7112: real time    0.1798
    SETDIJ:  cpu time    1.3456: real time    0.3599
     EDDAV:  cpu time  127.8540: real time   32.3883
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.5889: real time    0.3973
    MIXING:  cpu time    0.0478: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time  131.5673: real time   33.3423

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.9601095E-01  (-0.1941414E-01)
 number of electron    3071.9999481 magnetization 
 augmentation part      927.7243822 magnetization 

  free energy =  -0.196954460523E+04  energy without entropy=  -0.196976060673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4324: real time    0.1131
    SETDIJ:  cpu time    0.3268: real time    0.0818
     EDDAV:  cpu time  126.2174: real time   31.8830
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6339: real time    0.4085
    MIXING:  cpu time    0.1502: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time  128.7782: real time   32.5285

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2044086E-01  (-0.2085833E-01)
 number of electron    3071.9999481 magnetization 
 augmentation part      927.7268366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3983
  1.0487  1.0487  0.9928  0.9928  0.7424  0.7424  0.7333  0.6565  0.6565  0.5151
  0.5151  0.3967  0.3967  0.0950  0.0990  0.1163  0.1163  0.3118  0.2901  0.2598
  0.2598  0.2614  0.2614  0.2443  0.1703  0.1800  0.1800  0.1795  0.2027  0.2027
  0.2252  0.2010  0.2192  0.2133  0.2133

  free energy =  -0.196956504609E+04  energy without entropy=  -0.196978117681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4157: real time    0.1118
    SETDIJ:  cpu time    0.3308: real time    0.0833
     EDDAV:  cpu time  133.2029: real time   33.6378
       DOS:  cpu time    0.0168: real time    0.0042
    CHARGE:  cpu time    1.6182: real time    0.4046
    MIXING:  cpu time    0.1278: real time    0.0323
    --------------------------------------------
      LOOP:  cpu time  135.7122: real time   34.2740

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) :-0.1370062E-03  (-0.6636382E-03)
 number of electron    3071.9999481 magnetization 
 augmentation part      927.7261835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4007
  1.0655  1.0655  0.9999  0.9999  0.7565  0.7565  0.7065  0.7065  0.6294  0.6294
  0.5803  0.3869  0.3869  0.3819  0.0927  0.1000  0.1132  0.1132  0.2629  0.2629
  0.2896  0.2524  0.2524  0.2444  0.1647  0.1731  0.1799  0.1799  0.2310  0.2243
  0.1999  0.1999  0.2180  0.2103  0.2103  0.1996

  free energy =  -0.196956518310E+04  energy without entropy=  -0.196978157414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4250: real time    0.1114
    SETDIJ:  cpu time    0.3260: real time    0.0817
     EDDAV:  cpu time  121.9684: real time   30.8235
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6409: real time    0.4103
    MIXING:  cpu time    0.1283: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  124.5061: real time   31.4633

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.4565605E-04  (-0.1577998E-03)
 number of electron    3071.9999481 magnetization 
 augmentation part      927.7265639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4051
  1.1487  1.1487  0.9970  0.9970  0.8117  0.8117  0.7523  0.7523  0.6462  0.6462
  0.5568  0.3798  0.3798  0.3884  0.0900  0.1028  0.1045  0.1125  0.2616  0.2616
  0.2916  0.2523  0.2523  0.2481  0.1640  0.1774  0.1774  0.1756  0.2306  0.2021
  0.2021  0.2235  0.2187  0.2019  0.2019  0.2103  0.2103

  free energy =  -0.196956513744E+04  energy without entropy=  -0.196978105316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4072: real time    0.1064
    SETDIJ:  cpu time    0.3258: real time    0.0815
     EDDAV:  cpu time   85.6231: real time   21.7326
       DOS:  cpu time    0.0159: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   86.3704: real time   21.9247

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.5554658E-04  (-0.4200357E-04)
 number of electron    3071.9999481 magnetization 
 augmentation part      927.7265639 magnetization 

  free energy =  -0.196956508190E+04  energy without entropy=  -0.196978125845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6123: real time    0.4032
    FORLOC:  cpu time    0.5497: real time    0.1374
    FORNL :  cpu time    8.6856: real time    2.1724
    FORCOR:  cpu time    1.0510: real time    0.2628
    FORHAR:  cpu time    0.6056: real time    0.1514
    MIXING:  cpu time    0.1305: real time    0.0326
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.56508190 eV

  energy  without entropy=    -1969.78125845  energy(sigma->0) =    -1969.63714075
 
 d Force =-0.7535322E-01[-0.190E+00, 0.393E-01]  d Energy =-0.7547388E-01 0.121E-03
 d Force =-0.2269198E+02[-0.327E+02,-0.127E+02]  d Ewald  =-0.2268991E+02-0.207E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.1397: real time    0.2993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0679: real time    0.0305

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.565082  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.195882 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.5556: real time   11.6179
    FEWALD:  cpu time    0.1497: real time    0.0380
    ORTHCH:  cpu time   13.7374: real time    3.4363
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time  673.7841: real time  172.2639


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8280: real time    0.2092
    SETDIJ:  cpu time    1.0171: real time    0.2548
     EDDAV:  cpu time  129.2988: real time   32.7245
       DOS:  cpu time    0.0026: real time    0.0093
    CHARGE:  cpu time    1.5656: real time    0.3944
    MIXING:  cpu time    0.0475: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  132.7629: real time   33.6050

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.9075682E-01  (-0.1846045E-01)
 number of electron    3071.9999880 magnetization 
 augmentation part      927.7274780 magnetization 

  free energy =  -0.196947438062E+04  energy without entropy=  -0.196969808100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.9160: real time    0.2886
    SETDIJ:  cpu time    0.3314: real time    0.0833
     EDDAV:  cpu time  127.2761: real time   32.1540
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6209: real time    0.4053
    MIXING:  cpu time    0.1384: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  130.2987: real time   32.9698

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.1955028E-01  (-0.1981014E-01)
 number of electron    3071.9999879 magnetization 
 augmentation part      927.7263629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4074
  1.2201  1.2201  0.9857  0.9857  0.8718  0.8718  0.7443  0.7443  0.6732  0.6732
  0.5063  0.5063  0.3793  0.3793  0.2814  0.2814  0.0883  0.0898  0.0973  0.1171
  0.2971  0.2584  0.2584  0.1592  0.2536  0.2536  0.2472  0.1794  0.1794  0.1798
  0.2353  0.1980  0.1980  0.2053  0.2053  0.2055  0.2229  0.2148  0.2193

  free energy =  -0.196949393090E+04  energy without entropy=  -0.196971736483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5413: real time    0.1497
    SETDIJ:  cpu time    0.3572: real time    0.0920
     EDDAV:  cpu time  121.5755: real time   30.7263
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6352: real time    0.4091
    MIXING:  cpu time    0.1489: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  124.2759: real time   31.4190

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1640490E-03  (-0.6400252E-03)
 number of electron    3071.9999880 magnetization 
 augmentation part      927.7253133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3997
  1.2578  1.2578  0.9122  0.9122  0.8839  0.8839  0.6678  0.6229  0.6229  0.4342
  0.4342  0.4040  0.0916  0.0916  0.0898  0.1173  0.2654  0.2654  0.2824  0.2712
  0.2712  0.1620  0.1774  0.2521  0.2458  0.1874  0.1989  0.1989  0.2327  0.2229
  0.2229  0.2122  0.2122  0.2124  0.2124

  free energy =  -0.196949376685E+04  energy without entropy=  -0.196971722581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time    0.6139: real time    0.1647
    SETDIJ:  cpu time    0.3257: real time    0.0817
     EDDAV:  cpu time  116.6760: real time   29.4973
       DOS:  cpu time    0.0177: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time  117.6336: real time   29.7485

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1793285E-04  (-0.8918878E-04)
 number of electron    3071.9999880 magnetization 
 augmentation part      927.7253133 magnetization 

  free energy =  -0.196949378478E+04  energy without entropy=  -0.196971745682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5713: real time    0.3929
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6603: real time    2.1662
    FORCOR:  cpu time    1.0489: real time    0.2619
    FORHAR:  cpu time    0.6091: real time    0.1523
    MIXING:  cpu time    0.1211: real time    0.0303
    OFIELD:  cpu time    0.0018: real time    0.0005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.49378478 eV

  energy  without entropy=    -1969.71745682  energy(sigma->0) =    -1969.56834213
 
 d Force =-0.7157136E-01[-0.186E+00, 0.431E-01]  d Energy =-0.7129711E-01-0.274E-03
 d Force =-0.2073052E+02[-0.306E+02,-0.108E+02]  d Ewald  =-0.2072826E+02-0.227E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0679: real time    0.2762


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0527: real time    0.0197

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.493785  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.124585 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.1906: real time   11.5103
    FEWALD:  cpu time    0.1515: real time    0.0385
    ORTHCH:  cpu time   14.0406: real time    3.5110
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time  572.6716: real time  146.6692


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5710: real time    0.3946
    SETDIJ:  cpu time    1.1609: real time    0.2913
     EDDAV:  cpu time  131.2375: real time   33.2255
       DOS:  cpu time    0.3660: real time    0.1047
    CHARGE:  cpu time    1.5629: real time    0.3930
    MIXING:  cpu time    0.0459: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  135.9464: real time   34.4211

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.8277646E-01  (-0.1891220E-01)
 number of electron    3072.0000158 magnetization 
 augmentation part      927.7287198 magnetization 

  free energy =  -0.196941099039E+04  energy without entropy=  -0.196964084280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4059: real time    0.1078
    SETDIJ:  cpu time    0.3254: real time    0.0815
     EDDAV:  cpu time  129.0689: real time   32.6050
       DOS:  cpu time    0.0219: real time    0.0060
    CHARGE:  cpu time    1.6198: real time    0.4052
    MIXING:  cpu time    0.1292: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time  131.5716: real time   33.2380

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.1943192E-01  (-0.1955291E-01)
 number of electron    3072.0000158 magnetization 
 augmentation part      927.7340903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3959
  1.2572  1.2572  0.9388  0.9388  0.8722  0.8722  0.6749  0.6749  0.6173  0.4282
  0.4282  0.3783  0.3783  0.0912  0.0912  0.0901  0.1177  0.2658  0.2658  0.2880
  0.2742  0.2742  0.2661  0.1651  0.1694  0.1988  0.1988  0.2397  0.2397  0.2262
  0.2262  0.1874  0.2193  0.2193  0.2037  0.2037  0.2111

  free energy =  -0.196943042231E+04  energy without entropy=  -0.196966035980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.5152: real time    0.1366
    SETDIJ:  cpu time    0.3307: real time    0.0831
     EDDAV:  cpu time  127.2431: real time   32.1490
       DOS:  cpu time    0.0188: real time    0.0049
    CHARGE:  cpu time    1.6363: real time    0.4092
    MIXING:  cpu time    0.1342: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  129.8783: real time   32.8165

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2532986E-03  (-0.7068833E-03)
 number of electron    3072.0000158 magnetization 
 augmentation part      927.7303515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4028
  1.2436  1.2436  0.9662  0.9662  0.8741  0.8741  0.7350  0.7350  0.6026  0.6026
  0.4670  0.4670  0.4007  0.0906  0.0906  0.0891  0.2604  0.2604  0.1179  0.2874
  0.2820  0.2820  0.2663  0.1896  0.1896  0.1647  0.1712  0.2361  0.2361  0.2387
  0.1882  0.2248  0.2248  0.1998  0.1998  0.2160  0.2160  0.2079

  free energy =  -0.196943016901E+04  energy without entropy=  -0.196966012860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4210: real time    0.1108
    SETDIJ:  cpu time    0.3334: real time    0.0841
     EDDAV:  cpu time  118.0241: real time   29.8461
       DOS:  cpu time    0.0170: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  118.7952: real time   30.0453

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.2244499E-04  (-0.8973124E-04)
 number of electron    3072.0000158 magnetization 
 augmentation part      927.7303515 magnetization 

  free energy =  -0.196943019145E+04  energy without entropy=  -0.196966002673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5848: real time    0.3962
    FORLOC:  cpu time    0.5470: real time    0.1373
    FORNL :  cpu time    8.6413: real time    2.1607
    FORCOR:  cpu time    1.0489: real time    0.2623
    FORHAR:  cpu time    0.6093: real time    0.1524
    MIXING:  cpu time    0.1338: real time    0.0334
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.43019145 eV

  energy  without entropy=    -1969.66002673  energy(sigma->0) =    -1969.50680321
 
 d Force =-0.6455585E-01[-0.179E+00, 0.498E-01]  d Energy =-0.6359333E-01-0.963E-03
 d Force =-0.1825444E+02[-0.280E+02,-0.848E+01]  d Ewald  =-0.1825201E+02-0.244E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0739: real time    0.2780


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0277: real time    0.0103

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.430191  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.060991 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.2433: real time   11.0708
    FEWALD:  cpu time    0.1501: real time    0.0381
    ORTHCH:  cpu time   13.9688: real time    3.4938
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time  583.0964: real time  148.7924


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5767: real time    0.3996
    SETDIJ:  cpu time    0.6610: real time    0.1655
     EDDAV:  cpu time  135.5358: real time   34.2544
       DOS:  cpu time    0.5518: real time    0.1380
    CHARGE:  cpu time    1.5915: real time    0.3979
    MIXING:  cpu time    0.0483: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time  139.9675: real time   35.3682

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.7221185E-01  (-0.2176953E-01)
 number of electron    3072.0000122 magnetization 
 augmentation part      927.7405157 magnetization 

  free energy =  -0.196935795716E+04  energy without entropy=  -0.196959451745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4000: real time    0.1071
    SETDIJ:  cpu time    0.3339: real time    0.0841
     EDDAV:  cpu time  125.6736: real time   31.7537
       DOS:  cpu time    0.0174: real time    0.0044
    CHARGE:  cpu time    1.6185: real time    0.4047
    MIXING:  cpu time    0.1655: real time    0.0428
    --------------------------------------------
      LOOP:  cpu time  128.2541: real time   32.4120

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2170001E-01  (-0.2181171E-01)
 number of electron    3072.0000122 magnetization 
 augmentation part      927.7335082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3933
  1.3123  0.9474  0.9474  0.8324  0.8324  0.7430  0.7430  0.6600  0.6600  0.4619
  0.4619  0.3823  0.0923  0.0923  0.1072  0.2704  0.2704  0.2992  0.2992  0.1381
  0.2582  0.2582  0.1649  0.1758  0.1758  0.2356  0.2356  0.2404  0.2272  0.2272
  0.1976  0.1976  0.2095  0.2095  0.2003

  free energy =  -0.196937965716E+04  energy without entropy=  -0.196961465775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8740: real time    0.4618
    SETDIJ:  cpu time    0.3348: real time    0.0846
     EDDAV:  cpu time  134.6437: real time   33.9976
       DOS:  cpu time    0.5440: real time   57.2906
    CHARGE:  cpu time    1.5217: real time    0.3897
    MIXING:  cpu time    0.1244: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time  137.9974: real time   92.2405

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.3022676E-03  (-0.8505783E-03)
 number of electron    3072.0000122 magnetization 
 augmentation part      927.7327469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3978
  1.2947  0.9948  0.9948  0.8302  0.8302  0.7345  0.7345  0.6276  0.6276  0.6133
  0.4874  0.4874  0.3764  0.0920  0.0920  0.3220  0.1082  0.2649  0.2649  0.1289
  0.2627  0.2627  0.1663  0.1663  0.2355  0.2355  0.1817  0.1824  0.2409  0.2263
  0.2263  0.2053  0.2053  0.2094  0.2094  0.2004

  free energy =  -0.196937935490E+04  energy without entropy=  -0.196961591583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4110: real time    0.1076
    SETDIJ:  cpu time    0.3307: real time    0.0833
     EDDAV:  cpu time  121.6046: real time   30.7383
       DOS:  cpu time    0.0173: real time    0.0044
    CHARGE:  cpu time    1.6248: real time    0.4066
    MIXING:  cpu time    0.1278: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  124.1158: real time   31.3720

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.9309791E-05  (-0.1279795E-03)
 number of electron    3072.0000122 magnetization 
 augmentation part      927.7335128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3995
  1.2745  1.0304  1.0304  0.8272  0.8272  0.7053  0.7053  0.7468  0.7468  0.6783
  0.4796  0.4796  0.3732  0.0913  0.0913  0.3191  0.1082  0.2637  0.2637  0.1308
  0.2642  0.2642  0.1552  0.1623  0.2338  0.2338  0.2443  0.1753  0.2276  0.2276
  0.2041  0.2041  0.1967  0.1967  0.2095  0.2095  0.2004

  free energy =  -0.196937936421E+04  energy without entropy=  -0.196961542058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3902: real time    0.1041
    SETDIJ:  cpu time    0.3291: real time    0.0826
     EDDAV:  cpu time   84.4372: real time   21.4341
       DOS:  cpu time    0.0166: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   85.1731: real time   21.6250

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.7084414E-04  (-0.3792334E-04)
 number of electron    3072.0000122 magnetization 
 augmentation part      927.7335128 magnetization 

  free energy =  -0.196937929336E+04  energy without entropy=  -0.196961549704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6257: real time    0.4065
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6663: real time    2.1673
    FORCOR:  cpu time    1.0443: real time    0.2612
    FORHAR:  cpu time    0.6035: real time    0.1517
    MIXING:  cpu time    0.1274: real time    0.0314
    OFIELD:  cpu time    0.0003: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.37929336 eV

  energy  without entropy=    -1969.61549704  energy(sigma->0) =    -1969.45802792
 
 d Force =-0.5235462E-01[-0.165E+00, 0.600E-01]  d Energy =-0.5089809E-01-0.146E-02
 d Force =-0.1528281E+02[-0.250E+02,-0.560E+01]  d Ewald  =-0.1528009E+02-0.272E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0413: real time    0.2672


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0180: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.379293  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.010093 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.6858: real time   10.9201
    FEWALD:  cpu time    0.1496: real time    0.0380
    ORTHCH:  cpu time   14.0237: real time    3.5066
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time  682.5945: real time  231.0611


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7097: real time    0.1793
    SETDIJ:  cpu time    1.3902: real time    0.3479
     EDDAV:  cpu time  141.9188: real time   35.8373
       DOS:  cpu time    0.4310: real time    0.1078
    CHARGE:  cpu time    1.5822: real time    0.3957
    MIXING:  cpu time    0.0474: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  146.0817: real time   36.8805

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.5690043E-01  (-0.2469402E-01)
 number of electron    3071.9999898 magnetization 
 augmentation part      927.7401666 magnetization 

  free energy =  -0.196932246377E+04  energy without entropy=  -0.196956408210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4037: real time    0.1061
    SETDIJ:  cpu time    0.3269: real time    0.0818
     EDDAV:  cpu time  127.6736: real time   32.2610
       DOS:  cpu time    0.0178: real time    0.0045
    CHARGE:  cpu time    1.6387: real time    0.4098
    MIXING:  cpu time    0.1381: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  130.1987: real time   32.8978

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2336142E-01  (-0.2360827E-01)
 number of electron    3071.9999897 magnetization 
 augmentation part      927.7329129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  1.2698  1.0238  1.0238  0.9296  0.9296  0.7998  0.7998  0.6635  0.6635  0.6756
  0.5935  0.4768  0.4768  0.3570  0.0889  0.0889  0.3193  0.1100  0.1216  0.2556
  0.2556  0.1430  0.2739  0.2739  0.1636  0.2456  0.2456  0.1769  0.1769  0.2378
  0.2306  0.2198  0.2198  0.2170  0.2094  0.2094  0.2037  0.2037  0.2068

  free energy =  -0.196934582519E+04  energy without entropy=  -0.196958805430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4161: real time    0.1086
    SETDIJ:  cpu time    0.3250: real time    0.0814
     EDDAV:  cpu time  137.4219: real time   34.6976
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6252: real time    0.4063
    MIXING:  cpu time    0.1492: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  139.9539: real time   35.3354

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.1064966E-03  (-0.7701729E-03)
 number of electron    3071.9999898 magnetization 
 augmentation part      927.7350502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3989
  1.1872  0.9086  0.9086  0.9120  0.9120  0.7706  0.7706  0.7222  0.7222  0.4974
  0.4974  0.3880  0.3179  0.3179  0.0934  0.0954  0.1097  0.3044  0.1323  0.1418
  0.2574  0.2574  0.2167  0.2167  0.1732  0.1820  0.2380  0.2303  0.2303  0.2112
  0.2112  0.2063  0.2063  0.2065  0.2085

  free energy =  -0.196934571870E+04  energy without entropy=  -0.196958747897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4025: real time    0.1072
    SETDIJ:  cpu time    0.3256: real time    0.0815
     EDDAV:  cpu time  120.7188: real time   30.5196
       DOS:  cpu time    0.0171: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  121.4646: real time   30.7129

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.9663869E-05  (-0.8405090E-04)
 number of electron    3071.9999898 magnetization 
 augmentation part      927.7350502 magnetization 

  free energy =  -0.196934572836E+04  energy without entropy=  -0.196958771581E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6131: real time    0.4043
    FORLOC:  cpu time    0.5453: real time    0.1374
    FORNL :  cpu time    8.6719: real time    2.1663
    FORCOR:  cpu time    1.0482: real time    0.2624
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1216: real time    0.0304
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.34572836 eV

  energy  without entropy=    -1969.58771581  energy(sigma->0) =    -1969.42639085
 
 d Force =-0.3467152E-01[-0.146E+00, 0.767E-01]  d Energy =-0.3356500E-01-0.111E-02
 d Force =-0.1188805E+02[-0.215E+02,-0.229E+01]  d Ewald  =-0.1188511E+02-0.294E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0854: real time    0.2818


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0217: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.345728  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.976528 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.3524: real time   10.9304
    FEWALD:  cpu time    0.1523: real time    0.0388
    ORTHCH:  cpu time   14.0141: real time    3.5053
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time  604.7350: real time  153.9504


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0628: real time    0.2652
    SETDIJ:  cpu time    1.3382: real time    0.3347
     EDDAV:  cpu time  139.5187: real time   35.2738
       DOS:  cpu time    0.3679: real time    0.1065
    CHARGE:  cpu time    1.5566: real time    0.3914
    MIXING:  cpu time    0.0458: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  143.8923: real time   36.3837

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.3383332E-01  (-0.2198885E-01)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.7305611 magnetization 

  free energy =  -0.196931188538E+04  energy without entropy=  -0.196955911589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4108: real time    0.1076
    SETDIJ:  cpu time    0.3287: real time    0.0824
     EDDAV:  cpu time  127.4341: real time   32.1946
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6443: real time    0.4088
    MIXING:  cpu time    0.1287: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.9622: real time   32.8297

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2139282E-01  (-0.2154464E-01)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.7316645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3955
  1.2229  0.9499  0.9499  0.9020  0.9020  0.8460  0.7192  0.7192  0.7479  0.5010
  0.5010  0.3446  0.3446  0.3261  0.3261  0.0924  0.1010  0.1010  0.2891  0.1322
  0.2562  0.2562  0.1440  0.2221  0.2221  0.1782  0.1782  0.2358  0.2358  0.2207
  0.2207  0.2003  0.2105  0.2105  0.2036  0.2077  0.2130

  free energy =  -0.196933327820E+04  energy without entropy=  -0.196958133705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4053: real time    0.1068
    SETDIJ:  cpu time    0.3490: real time    0.0893
     EDDAV:  cpu time  132.2234: real time   33.4007
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6195: real time    0.4050
    MIXING:  cpu time    0.1329: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time  134.7488: real time   34.0398

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.4469349E-03  (-0.9331060E-03)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.7327873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4001
  1.2179  1.0124  1.0124  0.8758  0.8758  0.8823  0.7026  0.7026  0.6873  0.6873
  0.4948  0.4417  0.4417  0.0918  0.0976  0.0976  0.3271  0.3271  0.1303  0.1451
  0.2822  0.2646  0.2646  0.1695  0.1695  0.2335  0.2335  0.1822  0.2360  0.2360
  0.2145  0.2145  0.1997  0.2062  0.2062  0.2184  0.2082  0.2117

  free energy =  -0.196933283126E+04  energy without entropy=  -0.196957962379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4636: real time    0.1209
    SETDIJ:  cpu time    0.3279: real time    0.0821
     EDDAV:  cpu time  126.2033: real time   31.8912
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6395: real time    0.4099
    MIXING:  cpu time    0.1373: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  128.7884: real time   32.5427

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.3743492E-04  (-0.1486171E-03)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.7364791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4018
  1.2614  1.0760  1.0760  0.8512  0.8512  0.8869  0.7118  0.7118  0.7156  0.7156
  0.4633  0.4633  0.4901  0.3252  0.3252  0.0916  0.0933  0.0933  0.2714  0.2714
  0.1310  0.2812  0.1436  0.1607  0.2286  0.2286  0.1754  0.2397  0.2348  0.2348
  0.1919  0.1919  0.2238  0.2139  0.2139  0.2066  0.2066  0.2060  0.2118

  free energy =  -0.196933286870E+04  energy without entropy=  -0.196958041197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4103: real time    0.1071
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time   84.2507: real time   21.3856
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   85.0072: real time   21.5797

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.5492283E-04  (-0.3648629E-04)
 number of electron    3071.9999738 magnetization 
 augmentation part      927.7364791 magnetization 

  free energy =  -0.196933281378E+04  energy without entropy=  -0.196958010005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6016: real time    0.4004
    FORLOC:  cpu time    0.5759: real time    0.1447
    FORNL :  cpu time    8.6495: real time    2.1633
    FORCOR:  cpu time    1.0861: real time    0.2745
    FORHAR:  cpu time    0.6064: real time    0.1516
    MIXING:  cpu time    0.1467: real time    0.0367
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.33281378 eV

  energy  without entropy=    -1969.58010005  energy(sigma->0) =    -1969.41524253
 
 d Force =-0.1322479E-01[-0.124E+00, 0.977E-01]  d Energy =-0.1291459E-01-0.310E-03
 d Force =-0.8118246E+01[-0.176E+02, 0.141E+01]  d Ewald  =-0.8115060E+01-0.319E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0637: real time    0.2744


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0209: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.332814  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.963614 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time   38.3744: real time   10.9378
    FEWALD:  cpu time    0.1503: real time    0.0382
    ORTHCH:  cpu time   14.1166: real time    3.5300
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time  690.0805: real time  175.6682


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7403: real time    0.1867
    SETDIJ:  cpu time    1.2395: real time    0.3102
     EDDAV:  cpu time  132.5314: real time   33.5014
       DOS:  cpu time    0.4669: real time    0.1828
    CHARGE:  cpu time    1.5527: real time    0.3921
    MIXING:  cpu time    0.0472: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time  136.5785: real time   34.5851

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1072911E-01  (-0.1981076E-01)
 number of electron    3071.9999825 magnetization 
 augmentation part      927.7470155 magnetization 

  free energy =  -0.196932213959E+04  energy without entropy=  -0.196957517603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4198: real time    0.1094
    SETDIJ:  cpu time    0.3382: real time    0.0856
     EDDAV:  cpu time  127.0823: real time   32.1100
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6201: real time    0.4051
    MIXING:  cpu time    0.1254: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time  129.6045: real time   32.7458

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2580916E-01  (-0.2323445E-01)
 number of electron    3071.9999826 magnetization 
 augmentation part      927.7408913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4012
  1.1390  1.1390  0.9855  0.9855  0.7788  0.7788  0.7419  0.7419  0.5900  0.5900
  0.5251  0.4446  0.3399  0.3399  0.0937  0.0984  0.1167  0.1306  0.2752  0.2450
  0.2450  0.1451  0.1529  0.2507  0.2422  0.2422  0.1805  0.1880  0.1920  0.2332
  0.2190  0.2190  0.2229  0.2049  0.2149  0.2116

  free energy =  -0.196934794875E+04  energy without entropy=  -0.196960238699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4175: real time    0.1093
    SETDIJ:  cpu time    0.3328: real time    0.0839
     EDDAV:  cpu time  126.7788: real time   32.0281
       DOS:  cpu time    0.0169: real time    0.0043
    CHARGE:  cpu time    1.6348: real time    0.4088
    MIXING:  cpu time    0.1279: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time  129.3088: real time   32.6665

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4056666E-02  (-0.2533848E-02)
 number of electron    3071.9999826 magnetization 
 augmentation part      927.7421145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3988
  1.1358  1.1358  0.9880  0.9880  0.7846  0.7846  0.7420  0.7420  0.5942  0.5942
  0.5281  0.4233  0.3416  0.3416  0.3506  0.0773  0.1017  0.1017  0.1308  0.1429
  0.1459  0.2418  0.2418  0.2656  0.2519  0.2519  0.1826  0.1900  0.1900  0.2375
  0.2375  0.2037  0.2120  0.2120  0.2248  0.2185  0.2185

  free energy =  -0.196934389209E+04  energy without entropy=  -0.196959669821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4028: real time    0.1058
    SETDIJ:  cpu time    0.3362: real time    0.0850
     EDDAV:  cpu time  132.8280: real time   33.5429
       DOS:  cpu time    0.0171: real time    0.0044
    CHARGE:  cpu time    1.6173: real time    0.4045
    MIXING:  cpu time    0.1323: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time  135.3335: real time   34.1755

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.7507589E-04  (-0.3322774E-03)
 number of electron    3071.9999825 magnetization 
 augmentation part      927.7420133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4056
  1.1292  1.1292  0.9851  0.9851  0.8480  0.8480  0.7403  0.7403  0.7053  0.5732
  0.5732  0.5230  0.4742  0.3258  0.3258  0.0769  0.0978  0.0978  0.2809  0.1301
  0.2457  0.2457  0.1417  0.1455  0.2499  0.2499  0.2398  0.2398  0.1868  0.1868
  0.2253  0.2182  0.2182  0.2147  0.2147  0.1986  0.1986  0.2052

  free energy =  -0.196934381701E+04  energy without entropy=  -0.196959681988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4075: real time    0.1065
    SETDIJ:  cpu time    0.3273: real time    0.0819
     EDDAV:  cpu time  116.5566: real time   29.4768
       DOS:  cpu time    0.0172: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time  117.3088: real time   29.6697

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.5026232E-06  (-0.8076720E-04)
 number of electron    3071.9999825 magnetization 
 augmentation part      927.7420133 magnetization 

  free energy =  -0.196934381752E+04  energy without entropy=  -0.196959676979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6079: real time    0.4022
    FORLOC:  cpu time    0.5489: real time    0.1372
    FORNL :  cpu time    8.6525: real time    2.1644
    FORCOR:  cpu time    1.0574: real time    0.2649
    FORHAR:  cpu time    0.6068: real time    0.1518
    MIXING:  cpu time    0.1348: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.34381752 eV

  energy  without entropy=    -1969.59676979  energy(sigma->0) =    -1969.42813494
 
 d Force = 0.1048106E-01[-0.100E+00, 0.121E+00]  d Energy = 0.1100374E-01-0.523E-03
 d Force =-0.4058263E+01[-0.135E+02, 0.542E+01]  d Ewald  =-0.4054866E+01-0.340E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0612: real time    0.2737


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0489: real time    0.0164

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.343818  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1942.974617 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time   38.5433: real time   10.9500
    FEWALD:  cpu time    0.1495: real time    0.0379
    ORTHCH:  cpu time   14.0963: real time    3.5272
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time  715.6236: real time  182.0548


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3824: real time    0.0975
    SETDIJ:  cpu time    1.1460: real time    0.2892
     EDDAV:  cpu time  130.9368: real time   33.1623
       DOS:  cpu time    0.4666: real time    0.1167
    CHARGE:  cpu time    1.5889: real time    0.3973
    MIXING:  cpu time    0.0477: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time  134.5704: real time   34.0755

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1581518E-01  (-0.1869651E-01)
 number of electron    3072.0000214 magnetization 
 augmentation part      927.7466418 magnetization 

  free energy =  -0.196935963219E+04  energy without entropy=  -0.196961899133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4137: real time    0.1082
    SETDIJ:  cpu time    0.3314: real time    0.0835
     EDDAV:  cpu time  125.9432: real time   31.8181
       DOS:  cpu time    0.0214: real time    0.0058
    CHARGE:  cpu time    1.6596: real time    0.4156
    MIXING:  cpu time    0.3136: real time    0.0947
    --------------------------------------------
      LOOP:  cpu time  128.6813: real time   32.5261

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2102039E-01  (-0.2130133E-01)
 number of electron    3072.0000214 magnetization 
 augmentation part      927.7406953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3959
  1.0738  1.0738  0.8716  0.8716  0.8085  0.7917  0.7917  0.5713  0.5713  0.5448
  0.5448  0.4475  0.3587  0.3078  0.3078  0.0855  0.1070  0.1070  0.3044  0.1381
  0.1411  0.2585  0.1706  0.2356  0.2356  0.2408  0.2408  0.1833  0.2236  0.2236
  0.2124  0.2124  0.1921  0.1962  0.2122

  free energy =  -0.196938065258E+04  energy without entropy=  -0.196963941398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3899: real time    0.1043
    SETDIJ:  cpu time    0.3458: real time    0.0855
     EDDAV:  cpu time  120.4658: real time   30.4514
       DOS:  cpu time    0.0257: real time    0.0072
    CHARGE:  cpu time    1.6259: real time    0.4066
    MIXING:  cpu time    0.1237: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time  122.9787: real time   31.0858

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1670693E-03  (-0.8034684E-03)
 number of electron    3072.0000214 magnetization 
 augmentation part      927.7385726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4006
  1.0748  1.0748  0.8983  0.8683  0.8683  0.7503  0.7503  0.7147  0.7147  0.5286
  0.5286  0.4795  0.3453  0.3453  0.3506  0.0857  0.1068  0.1068  0.2917  0.1373
  0.1440  0.2387  0.2387  0.2522  0.2522  0.1677  0.1805  0.2415  0.2245  0.2245
  0.2102  0.2102  0.1938  0.1972  0.2124  0.2124

  free energy =  -0.196938048551E+04  energy without entropy=  -0.196963952762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3851: real time    0.1023
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time  121.8574: real time   30.7990
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6339: real time    0.4086
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  124.3477: real time   31.4279

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.7319031E-06  (-0.1433443E-03)
 number of electron    3072.0000214 magnetization 
 augmentation part      927.7372929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4062
  1.0769  1.0769  0.9644  0.8965  0.8965  0.8614  0.8614  0.7366  0.7366  0.5301
  0.5301  0.4812  0.3516  0.3516  0.3455  0.0827  0.1062  0.1062  0.2956  0.1416
  0.1416  0.1694  0.1694  0.2592  0.2391  0.2391  0.2483  0.2411  0.2257  0.2257
  0.2095  0.2095  0.1939  0.1974  0.2050  0.2139  0.2123

  free energy =  -0.196938048624E+04  energy without entropy=  -0.196963954206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3941: real time    0.1051
    SETDIJ:  cpu time    0.3261: real time    0.0816
     EDDAV:  cpu time   84.2791: real time   21.3883
       DOS:  cpu time    0.0194: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   85.0189: real time   21.5803

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1819077E-04  (-0.5427585E-04)
 number of electron    3072.0000214 magnetization 
 augmentation part      927.7372929 magnetization 

  free energy =  -0.196938046805E+04  energy without entropy=  -0.196963928074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5991: real time    0.4012
    FORLOC:  cpu time    0.5584: real time    0.1381
    FORNL :  cpu time    8.6662: real time    2.1667
    FORCOR:  cpu time    1.0434: real time    0.2612
    FORHAR:  cpu time    0.6081: real time    0.1521
    MIXING:  cpu time    0.1299: real time    0.0325
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.38046805 eV

  energy  without entropy=    -1969.63928074  energy(sigma->0) =    -1969.46673895
 
 d Force = 0.3626492E-01[-0.738E-01, 0.146E+00]  d Energy = 0.3665054E-01-0.386E-03
 d Force = 0.2111503E+00[-0.923E+01, 0.965E+01]  d Ewald  = 0.2147519E+00-0.360E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0523: real time    0.2707


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0207: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.380468  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.011268 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.2834: real time   10.9082
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   14.1336: real time    3.5355
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time  662.6588: real time  168.8195


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7267: real time    0.1833
    SETDIJ:  cpu time    1.3820: real time    0.3458
     EDDAV:  cpu time  136.2471: real time   34.4133
       DOS:  cpu time    0.4053: real time    0.1218
    CHARGE:  cpu time    1.5667: real time    0.3950
    MIXING:  cpu time    0.0510: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  140.3809: real time   35.4714

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.3996304E-01  (-0.2007656E-01)
 number of electron    3072.0000702 magnetization 
 augmentation part      927.7308641 magnetization 

  free energy =  -0.196942044928E+04  energy without entropy=  -0.196968515232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4506: real time    0.1211
    SETDIJ:  cpu time    0.3389: real time    0.0860
     EDDAV:  cpu time  126.0670: real time   31.8603
       DOS:  cpu time    0.0177: real time    0.0045
    CHARGE:  cpu time    1.6285: real time    0.4073
    MIXING:  cpu time    0.1387: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time  128.6415: real time   32.5140

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2186977E-01  (-0.2190440E-01)
 number of electron    3072.0000703 magnetization 
 augmentation part      927.7292966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4029
  1.0850  1.0850  0.9635  0.9635  0.9392  0.8852  0.8852  0.7456  0.7456  0.5227
  0.5227  0.4721  0.3915  0.3915  0.3503  0.0825  0.0995  0.0995  0.1238  0.2947
  0.2947  0.1461  0.1461  0.2535  0.2535  0.1779  0.1779  0.2242  0.2242  0.1959
  0.1959  0.2394  0.2394  0.2112  0.2112  0.2178  0.2178  0.2230  0.2133

  free energy =  -0.196944231905E+04  energy without entropy=  -0.196970643465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4231: real time    0.1134
    SETDIJ:  cpu time    0.3325: real time    0.0838
     EDDAV:  cpu time  122.0874: real time   30.8557
       DOS:  cpu time    0.0214: real time    0.0058
    CHARGE:  cpu time    1.6392: real time    0.4099
    MIXING:  cpu time    0.1508: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time  124.6547: real time   31.5063

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.5065625E-03  (-0.9564619E-03)
 number of electron    3072.0000703 magnetization 
 augmentation part      927.7332814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3952
  0.9997  0.9997  0.9675  0.9675  0.8725  0.8725  0.6305  0.6305  0.5866  0.4241
  0.4241  0.4734  0.4734  0.3530  0.3318  0.0841  0.1024  0.1158  0.1436  0.1540
  0.2489  0.2489  0.1685  0.2239  0.2239  0.2414  0.1870  0.1870  0.1891  0.2277
  0.2239  0.2155  0.2155  0.2114  0.2114

  free energy =  -0.196944181249E+04  energy without entropy=  -0.196970656435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4090: real time    0.1070
    SETDIJ:  cpu time    0.3324: real time    0.0839
     EDDAV:  cpu time  127.2838: real time   32.1554
       DOS:  cpu time    0.0190: real time    0.0049
    CHARGE:  cpu time    1.6230: real time    0.4058
    MIXING:  cpu time    0.1217: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time  129.7887: real time   32.7874

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.7000135E-04  (-0.1401781E-03)
 number of electron    3072.0000703 magnetization 
 augmentation part      927.7341827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3968
  1.0264  1.0264  0.9969  0.9969  0.8946  0.8946  0.6595  0.6595  0.6319  0.4223
  0.4223  0.4480  0.4480  0.3358  0.3358  0.0849  0.0998  0.1160  0.2932  0.1431
  0.1509  0.2494  0.2494  0.1665  0.1702  0.2213  0.2213  0.1881  0.1881  0.2406
  0.2231  0.2231  0.2250  0.2083  0.2083  0.2156

  free energy =  -0.196944188249E+04  energy without entropy=  -0.196970662477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4084: real time    0.1066
    SETDIJ:  cpu time    0.3264: real time    0.0818
     EDDAV:  cpu time   85.5463: real time   21.7105
       DOS:  cpu time    0.0165: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   86.2980: real time   21.9032

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4969101E-04  (-0.3648085E-04)
 number of electron    3072.0000703 magnetization 
 augmentation part      927.7341827 magnetization 

  free energy =  -0.196944183280E+04  energy without entropy=  -0.196970642383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6307: real time    0.4077
    FORLOC:  cpu time    0.5506: real time    0.1377
    FORNL :  cpu time    8.6566: real time    2.1650
    FORCOR:  cpu time    1.0500: real time    0.2624
    FORHAR:  cpu time    0.6063: real time    0.1516
    MIXING:  cpu time    0.1264: real time    0.0316
    OFIELD:  cpu time    0.0023: real time    0.0006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.44183280 eV

  energy  without entropy=    -1969.70642383  energy(sigma->0) =    -1969.53002981
 
 d Force = 0.6143416E-01[-0.508E-01, 0.174E+00]  d Energy = 0.6136475E-01 0.694E-04
 d Force = 0.4585279E+01[-0.484E+01, 0.140E+02]  d Ewald  = 0.4589154E+01-0.387E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2603: real time    0.3575


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0438: real time    0.0186

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.441833  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.072633 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time   38.3504: real time   10.9972
    FEWALD:  cpu time    0.1507: real time    0.0383
    ORTHCH:  cpu time   13.9243: real time    3.4801
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time  676.9320: real time  172.4502


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2527: real time    0.3252
    SETDIJ:  cpu time    1.4523: real time    0.3649
     EDDAV:  cpu time  135.8340: real time   34.2973
       DOS:  cpu time    0.7505: real time    0.2164
    CHARGE:  cpu time    1.5565: real time    0.3916
    MIXING:  cpu time    0.0469: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time  140.8953: real time   35.6078

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.6400455E-01  (-0.2087393E-01)
 number of electron    3072.0000848 magnetization 
 augmentation part      927.7332617 magnetization 

  free energy =  -0.196950588704E+04  energy without entropy=  -0.196977624989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4141: real time    0.1120
    SETDIJ:  cpu time    0.3332: real time    0.0830
     EDDAV:  cpu time  127.2818: real time   32.1566
       DOS:  cpu time    0.0204: real time    0.0054
    CHARGE:  cpu time    1.6422: real time    0.4107
    MIXING:  cpu time    0.1337: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  129.8431: real time   32.8069

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2095551E-01  (-0.2120061E-01)
 number of electron    3072.0000848 magnetization 
 augmentation part      927.7351322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4019
  1.0809  1.0809  1.0275  1.0275  0.9066  0.9066  0.6892  0.6892  0.5797  0.5797
  0.4514  0.4514  0.4313  0.4313  0.3610  0.0846  0.1016  0.3078  0.1172  0.1466
  0.1466  0.2524  0.2524  0.1589  0.1589  0.2562  0.2474  0.2474  0.1869  0.1869
  0.2221  0.2221  0.2226  0.2168  0.2168  0.2068  0.2068  0.2106

  free energy =  -0.196952684255E+04  energy without entropy=  -0.196979759537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8270: real time    0.2568
    SETDIJ:  cpu time    0.3260: real time    0.0816
     EDDAV:  cpu time  128.5632: real time   32.4902
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6413: real time    0.4104
    MIXING:  cpu time    0.1382: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time  131.4949: real time   33.2719

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.1699368E-03  (-0.7553363E-03)
 number of electron    3072.0000848 magnetization 
 augmentation part      927.7362356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4097
  1.1091  1.1091  1.0814  1.0814  0.9235  0.9235  0.6616  0.6616  0.6916  0.6916
  0.5697  0.4380  0.4380  0.4082  0.3610  0.0843  0.1029  0.3067  0.3067  0.1179
  0.2572  0.2572  0.1443  0.1473  0.1601  0.1601  0.2474  0.2474  0.1857  0.1857
  0.2152  0.2152  0.2183  0.2183  0.2229  0.2012  0.2071  0.2071  0.2135

  free energy =  -0.196952667261E+04  energy without entropy=  -0.196979721739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5451: real time    0.1478
    SETDIJ:  cpu time    0.3336: real time    0.0843
     EDDAV:  cpu time  119.8219: real time   30.2907
       DOS:  cpu time    0.0167: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time  120.7183: real time   30.5273

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.1392059E-04  (-0.9826551E-04)
 number of electron    3072.0000848 magnetization 
 augmentation part      927.7362356 magnetization 

  free energy =  -0.196952668653E+04  energy without entropy=  -0.196979723817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6197: real time    0.4050
    FORLOC:  cpu time    0.5505: real time    0.1376
    FORNL :  cpu time    8.6662: real time    2.1669
    FORCOR:  cpu time    1.0524: real time    0.2641
    FORHAR:  cpu time    0.6062: real time    0.1516
    MIXING:  cpu time    0.1474: real time    0.0369
    OFIELD:  cpu time    0.0028: real time    0.0008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.52668653 eV

  energy  without entropy=    -1969.79723817  energy(sigma->0) =    -1969.61687041
 
 d Force = 0.8469540E-01[-0.276E-01, 0.197E+00]  d Energy = 0.8485373E-01-0.158E-03
 d Force = 0.8966271E+01[-0.466E+00, 0.184E+02]  d Ewald  = 0.8970285E+01-0.401E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0633: real time    0.2743


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0684: real time    0.0229

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.526687  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.157486 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.4108: real time   10.8933
    FEWALD:  cpu time    0.1490: real time    0.0377
    ORTHCH:  cpu time   14.0345: real time    3.5099
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time  590.4351: real time  150.4210


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.6268: real time    0.1583
    SETDIJ:  cpu time    1.1954: real time    0.2991
     EDDAV:  cpu time  135.1986: real time   34.1925
       DOS:  cpu time    0.7670: real time    0.2388
    CHARGE:  cpu time    1.5564: real time    0.3913
    MIXING:  cpu time    0.0621: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time  139.4458: real time   35.3100

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.8796931E-01  (-0.2115722E-01)
 number of electron    3072.0000539 magnetization 
 augmentation part      927.7514708 magnetization 

  free energy =  -0.196961464192E+04  energy without entropy=  -0.196988967188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8275: real time    0.3142
    SETDIJ:  cpu time    0.3276: real time    0.0822
     EDDAV:  cpu time  127.5429: real time   32.2273
       DOS:  cpu time    0.0280: real time    0.0044
    CHARGE:  cpu time    1.6326: real time    0.4084
    MIXING:  cpu time    0.1239: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time  130.4457: real time   33.0553

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2439987E-01  (-0.2147117E-01)
 number of electron    3072.0000538 magnetization 
 augmentation part      927.7385712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3976
  1.1426  1.1426  1.0764  1.0764  0.8317  0.8317  0.6634  0.6634  0.6967  0.4817
  0.2899  0.2899  0.0822  0.3657  0.3582  0.1115  0.1189  0.2726  0.2726  0.1372
  0.1612  0.1612  0.2699  0.2568  0.2537  0.1824  0.2249  0.2249  0.1941  0.1937
  0.2265  0.2031  0.2163  0.2163  0.2114  0.2114

  free energy =  -0.196963904179E+04  energy without entropy=  -0.196991849413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4099: real time    0.1088
    SETDIJ:  cpu time    0.3329: real time    0.0840
     EDDAV:  cpu time  126.8677: real time   32.0488
       DOS:  cpu time    0.0174: real time    0.0045
    CHARGE:  cpu time    1.6240: real time    0.4062
    MIXING:  cpu time    0.1284: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  129.3805: real time   32.6845

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.4628850E-02  (-0.3013143E-02)
 number of electron    3072.0000539 magnetization 
 augmentation part      927.7495076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3937
  1.1560  1.1560  1.1219  1.0118  0.8318  0.8318  0.7126  0.6607  0.6607  0.4693
  0.2901  0.2901  0.3634  0.3634  0.0821  0.2958  0.2958  0.0980  0.1188  0.1374
  0.1439  0.1589  0.2600  0.2600  0.1802  0.1802  0.2493  0.2457  0.2291  0.2291
  0.2005  0.2005  0.2070  0.2156  0.2156  0.2264  0.2172

  free energy =  -0.196963441294E+04  energy without entropy=  -0.196991009910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5012: real time    0.1422
    SETDIJ:  cpu time    0.3627: real time    0.0941
     EDDAV:  cpu time  135.2981: real time   34.1642
       DOS:  cpu time    0.0172: real time    0.0043
    CHARGE:  cpu time    1.6345: real time    0.4088
    MIXING:  cpu time    0.1323: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  137.9455: real time   34.8466

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.2157582E-03  (-0.4582146E-03)
 number of electron    3072.0000539 magnetization 
 augmentation part      927.7530271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4010
  1.2387  1.2024  1.2024  0.8660  0.8660  0.8476  0.8476  0.5957  0.5957  0.5800
  0.5800  0.4022  0.2884  0.2884  0.0818  0.0920  0.2959  0.2959  0.1188  0.1277
  0.1429  0.2616  0.2616  0.1594  0.2623  0.2496  0.1762  0.1851  0.1833  0.2257
  0.2257  0.1990  0.2017  0.2160  0.2160  0.2265  0.2166  0.2154

  free energy =  -0.196963419718E+04  energy without entropy=  -0.196990999576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4040: real time    0.1055
    SETDIJ:  cpu time    0.3335: real time    0.0841
     EDDAV:  cpu time  120.0325: real time   30.3408
       DOS:  cpu time    0.2923: real time    0.0960
    --------------------------------------------
      LOOP:  cpu time  121.0627: real time   30.6266

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2323976E-04  (-0.9468611E-04)
 number of electron    3072.0000539 magnetization 
 augmentation part      927.7530271 magnetization 

  free energy =  -0.196963417394E+04  energy without entropy=  -0.196990990140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5616: real time    0.3905
    FORLOC:  cpu time    0.5495: real time    0.1374
    FORNL :  cpu time    8.6754: real time    2.1698
    FORCOR:  cpu time    1.0500: real time    0.2625
    FORHAR:  cpu time    0.6068: real time    0.1517
    MIXING:  cpu time    0.1345: real time    0.0337
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.63417394 eV

  energy  without entropy=    -1969.90990140  energy(sigma->0) =    -1969.72608309
 
 d Force = 0.1062278E+00[-0.741E-02, 0.220E+00]  d Energy = 0.1074874E+00-0.126E-02
 d Force = 0.1325522E+02[ 0.380E+01, 0.227E+02]  d Ewald  = 0.1325936E+02-0.415E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0621: real time    0.2742


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0479: real time    0.0194

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.634174  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.264974 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time   38.5048: real time   10.9677
    FEWALD:  cpu time    0.1502: real time    0.0381
    ORTHCH:  cpu time   14.1176: real time    3.5327
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time  725.6369: real time  184.7669


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7057: real time    0.1780
    SETDIJ:  cpu time    1.2387: real time    0.3108
     EDDAV:  cpu time  139.3180: real time   35.1909
       DOS:  cpu time    0.6423: real time    0.1606
    CHARGE:  cpu time    1.5964: real time    0.3991
    MIXING:  cpu time    0.0470: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time  143.5500: real time   36.2518

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) :-0.1060836E+00  (-0.2068850E-01)
 number of electron    3072.0000134 magnetization 
 augmentation part      927.7714491 magnetization 

  free energy =  -0.196974028078E+04  energy without entropy=  -0.197002182817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4087: real time    0.1073
    SETDIJ:  cpu time    0.3274: real time    0.0823
     EDDAV:  cpu time  125.8953: real time   31.8061
       DOS:  cpu time    0.0175: real time    0.0044
    CHARGE:  cpu time    1.6232: real time    0.4059
    MIXING:  cpu time    0.1500: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time  128.4224: real time   32.4436

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2114629E-01  (-0.2153589E-01)
 number of electron    3072.0000134 magnetization 
 augmentation part      927.7560801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3976
  1.2559  1.2559  0.9058  0.9058  0.7559  0.7559  0.7725  0.7725  0.5692  0.5692
  0.2699  0.2699  0.3708  0.0826  0.3308  0.0974  0.1276  0.2836  0.1369  0.2517
  0.2517  0.2528  0.2528  0.1581  0.2223  0.2223  0.1760  0.1812  0.1870  0.1996
  0.1996  0.2247  0.2247  0.2113  0.2138

  free energy =  -0.196976142707E+04  energy without entropy=  -0.197004235287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4036: real time    0.1054
    SETDIJ:  cpu time    0.3349: real time    0.0846
     EDDAV:  cpu time  129.9630: real time   32.8286
       DOS:  cpu time    0.0171: real time    0.0043
    CHARGE:  cpu time    1.6446: real time    0.4112
    MIXING:  cpu time    0.1232: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time  132.4865: real time   33.4650

 eigenvalue-minimisations  :  5312
 total energy-change (2. order) : 0.1342269E-05  (-0.6441011E-03)
 number of electron    3072.0000134 magnetization 
 augmentation part      927.7549477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4018
  1.2521  1.2521  0.8879  0.8879  0.7977  0.7977  0.8110  0.8110  0.5933  0.5933
  0.4753  0.2903  0.2903  0.3502  0.0826  0.0978  0.2904  0.1288  0.1356  0.2506
  0.2506  0.1566  0.2539  0.2539  0.1759  0.1759  0.2204  0.2204  0.1912  0.1936
  0.2035  0.2273  0.2085  0.2228  0.2197  0.2138

  free energy =  -0.196976142573E+04  energy without entropy=  -0.197004239362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4043: real time    0.1073
    SETDIJ:  cpu time    0.3266: real time    0.0818
     EDDAV:  cpu time  116.7731: real time   29.5223
       DOS:  cpu time    0.0160: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time  117.5197: real time   29.7153

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.7566414E-05  (-0.9651908E-04)
 number of electron    3072.0000134 magnetization 
 augmentation part      927.7549477 magnetization 

  free energy =  -0.196976143329E+04  energy without entropy=  -0.197004228094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6101: real time    0.4026
    FORLOC:  cpu time    0.5494: real time    0.1374
    FORNL :  cpu time    8.6878: real time    2.1723
    FORCOR:  cpu time    1.0445: real time    0.2615
    FORHAR:  cpu time    0.6066: real time    0.1517
    MIXING:  cpu time    0.1251: real time    0.0313
    OFIELD:  cpu time    0.0013: real time    0.0003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.76143329 eV

  energy  without entropy=    -1970.04228094  energy(sigma->0) =    -1969.85504918
 
 d Force = 0.1252728E+00[ 0.112E-01, 0.239E+00]  d Energy = 0.1272594E+00-0.199E-02
 d Force = 0.1735278E+02[ 0.786E+01, 0.268E+02]  d Ewald  = 0.1735695E+02-0.417E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0628: real time    0.2742


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0218: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.761433  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.392233 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.7054: real time   10.9101
    FEWALD:  cpu time    0.1505: real time    0.0382
    ORTHCH:  cpu time   14.0091: real time    3.5034
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time  589.0647: real time  149.9016


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time    1.2868: real time    0.3238
    SETDIJ:  cpu time    1.4093: real time    0.3530
     EDDAV:  cpu time  121.4961: real time   30.7294
       DOS:  cpu time    0.5595: real time    0.1400
    CHARGE:  cpu time    1.5627: real time    0.3919
    MIXING:  cpu time    0.0473: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  126.3621: real time   31.9502

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1257795E+00  (-0.1889921E-01)
 number of electron    3071.9999910 magnetization 
 augmentation part      927.7598039 magnetization 

  free energy =  -0.196988720523E+04  energy without entropy=  -0.197017234608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4041: real time    0.1061
    SETDIJ:  cpu time    0.3276: real time    0.0821
     EDDAV:  cpu time  125.5605: real time   31.7249
       DOS:  cpu time    0.0172: real time    0.0044
    CHARGE:  cpu time    1.6175: real time    0.4047
    MIXING:  cpu time    0.1342: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  128.0628: real time   32.3557

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2032696E-01  (-0.2000141E-01)
 number of electron    3071.9999909 magnetization 
 augmentation part      927.7605185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3973
  1.2485  1.2485  0.8879  0.8879  0.8172  0.8172  0.8204  0.8204  0.6494  0.6494
  0.4826  0.2959  0.2959  0.3363  0.0814  0.0905  0.3045  0.3045  0.1258  0.1348
  0.1496  0.2330  0.2330  0.1755  0.1755  0.2515  0.2515  0.2025  0.2025  0.1907
  0.1993  0.2329  0.2234  0.2234  0.2215  0.2117  0.2117  0.2097

  free energy =  -0.196990753219E+04  energy without entropy=  -0.197019153880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3969: real time    0.1055
    SETDIJ:  cpu time    0.3395: real time    0.0860
     EDDAV:  cpu time  120.2116: real time   30.3906
       DOS:  cpu time    0.0160: real time    0.0043
    CHARGE:  cpu time    1.6459: real time    0.4091
    MIXING:  cpu time    0.1348: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time  122.7452: real time   31.0295

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.1258615E-02  (-0.1319963E-02)
 number of electron    3071.9999910 magnetization 
 augmentation part      927.7605148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4027
  1.2600  1.2600  0.9295  0.9295  0.8474  0.8474  0.7788  0.7788  0.6172  0.6172
  0.6840  0.4178  0.3118  0.3118  0.3450  0.0824  0.0894  0.2998  0.1257  0.1328
  0.2595  0.2595  0.1532  0.2551  0.2551  0.1720  0.1720  0.1888  0.1888  0.1907
  0.1999  0.1999  0.2243  0.2243  0.2304  0.2150  0.2150  0.2172  0.2172

  free energy =  -0.196990627357E+04  energy without entropy=  -0.197019153294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4010: real time    0.1056
    SETDIJ:  cpu time    0.3350: real time    0.0846
     EDDAV:  cpu time  138.2885: real time   34.9071
       DOS:  cpu time    0.0284: real time    0.0081
    CHARGE:  cpu time    1.6233: real time    0.4059
    MIXING:  cpu time    0.1493: real time    0.0373
    --------------------------------------------
      LOOP:  cpu time  140.8247: real time   35.5483

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.8863228E-04  (-0.1946453E-03)
 number of electron    3071.9999910 magnetization 
 augmentation part      927.7625868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3861
  1.1629  1.1629  0.9024  0.9024  0.7150  0.7150  0.7440  0.7440  0.7162  0.4941
  0.3989  0.0822  0.0970  0.3141  0.2951  0.2951  0.1297  0.1297  0.1481  0.1974
  0.1974  0.1695  0.1695  0.2298  0.2298  0.2442  0.2275  0.2275  0.2328  0.1980
  0.1980  0.2109  0.2109  0.2097  0.2116

  free energy =  -0.196990636221E+04  energy without entropy=  -0.197019138091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4107: real time    0.1072
    SETDIJ:  cpu time    0.3286: real time    0.0825
     EDDAV:  cpu time   96.9115: real time   24.5505
       DOS:  cpu time    0.0159: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   97.6651: real time   24.7442

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.3828836E-04  (-0.6639547E-04)
 number of electron    3071.9999910 magnetization 
 augmentation part      927.7625868 magnetization 

  free energy =  -0.196990632392E+04  energy without entropy=  -0.197019152993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6369: real time    0.4084
    FORLOC:  cpu time    0.5499: real time    0.1375
    FORNL :  cpu time    8.6972: real time    2.1753
    FORCOR:  cpu time    1.0804: real time    0.2726
    FORHAR:  cpu time    0.6065: real time    0.1517
    MIXING:  cpu time    0.1212: real time    0.0303
    OFIELD:  cpu time    0.0015: real time    0.0004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1969.90632392 eV

  energy  without entropy=    -1970.19152993  energy(sigma->0) =    -1970.00139259
 
 d Force = 0.1440350E+00[ 0.311E-01, 0.257E+00]  d Energy = 0.1448906E+00-0.856E-03
 d Force = 0.2118961E+02[ 0.116E+02, 0.307E+02]  d Ewald  = 0.2119381E+02-0.420E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0627: real time    0.2741


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0216: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1969.906324  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.537124 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.6061: real time   10.9332
    FEWALD:  cpu time    0.1506: real time    0.0382
    ORTHCH:  cpu time   14.0250: real time    3.5075
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time  682.7522: real time  173.7077


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0201: real time    0.2571
    SETDIJ:  cpu time    0.3402: real time    0.0859
     EDDAV:  cpu time  121.9226: real time   30.8812
       DOS:  cpu time    0.7274: real time    0.1926
    CHARGE:  cpu time    1.5565: real time    0.3915
    MIXING:  cpu time    0.0460: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  125.6153: real time   31.8206

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.1398399E+00  (-0.1969247E-01)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.7747600 magnetization 

  free energy =  -0.197004620208E+04  energy without entropy=  -0.197033413406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4148: real time    0.1089
    SETDIJ:  cpu time    0.3268: real time    0.0820
     EDDAV:  cpu time  125.8322: real time   31.7934
       DOS:  cpu time    0.0179: real time    0.0046
    CHARGE:  cpu time    1.6356: real time    0.4089
    MIXING:  cpu time    0.1289: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time  128.3559: real time   32.4300

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.2058587E-01  (-0.2078368E-01)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.7756075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3871
  1.1771  1.1771  0.8973  0.8973  0.7393  0.7393  0.7777  0.7777  0.6077  0.6077
  0.4760  0.3943  0.0816  0.0964  0.3294  0.1294  0.1294  0.2717  0.2717  0.1490
  0.2083  0.2083  0.1649  0.1723  0.2144  0.2144  0.2509  0.2355  0.2355  0.2363
  0.1950  0.1950  0.2214  0.2087  0.2087  0.2130  0.2133

  free energy =  -0.197006678794E+04  energy without entropy=  -0.197035537102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3960: real time    0.1072
    SETDIJ:  cpu time    0.3333: real time    0.0817
     EDDAV:  cpu time  123.2921: real time   31.1534
       DOS:  cpu time    0.0170: real time    0.0043
    CHARGE:  cpu time    1.6229: real time    0.4058
    MIXING:  cpu time    0.1335: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time  125.7948: real time   31.7859

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5483238E-03  (-0.9809654E-03)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.7771186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3932
  1.1695  1.1695  0.9088  0.9088  0.7511  0.7511  0.8497  0.7429  0.7429  0.5627
  0.5627  0.4724  0.3624  0.0816  0.0987  0.2951  0.2951  0.1243  0.1303  0.1425
  0.2234  0.2234  0.2030  0.2030  0.1672  0.1743  0.2470  0.2401  0.2340  0.2340
  0.1962  0.1999  0.1999  0.2226  0.2173  0.2140  0.2121  0.2086

  free energy =  -0.197006623962E+04  energy without entropy=  -0.197035472358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4011: real time    0.1047
    SETDIJ:  cpu time    0.3405: real time    0.0864
     EDDAV:  cpu time  123.0667: real time   31.1027
       DOS:  cpu time    0.0159: real time    0.0042
    CHARGE:  cpu time    1.6496: real time    0.4103
    MIXING:  cpu time    0.1376: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time  125.6114: real time   31.7428

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.4730694E-04  (-0.1368019E-03)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.7769329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3950
  1.1354  1.1354  0.9653  0.9653  0.8865  0.7562  0.7562  0.7913  0.7913  0.5689
  0.5689  0.4723  0.3801  0.0821  0.0932  0.3008  0.3008  0.1239  0.1327  0.1427
  0.2274  0.2274  0.2603  0.1673  0.2427  0.2427  0.1741  0.2081  0.2081  0.1866
  0.1866  0.2246  0.2246  0.2167  0.2167  0.2073  0.2073  0.2160  0.2118

  free energy =  -0.197006628693E+04  energy without entropy=  -0.197035468715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4106: real time    0.1074
    SETDIJ:  cpu time    0.3361: real time    0.0850
     EDDAV:  cpu time   84.4618: real time   21.4366
       DOS:  cpu time    0.0196: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   85.2314: real time   21.6353

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.4813209E-04  (-0.3284807E-04)
 number of electron    3071.9999811 magnetization 
 augmentation part      927.7769329 magnetization 

  free energy =  -0.197006623879E+04  energy without entropy=  -0.197035477302E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.6106: real time    0.4027
    FORLOC:  cpu time    0.5502: real time    0.1376
    FORNL :  cpu time    8.6540: real time    2.1642
    FORCOR:  cpu time    1.0550: real time    0.2650
    FORHAR:  cpu time    0.6094: real time    0.1525
    MIXING:  cpu time    0.1480: real time    0.0370
    OFIELD:  cpu time    0.0035: real time    0.0011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.06623879 eV

  energy  without entropy=    -1970.35477302  energy(sigma->0) =    -1970.16241687
 
 d Force = 0.1602201E+00[ 0.451E-01, 0.275E+00]  d Energy = 0.1599149E+00 0.305E-03
 d Force = 0.2466964E+02[ 0.150E+02, 0.343E+02]  d Ewald  = 0.2467377E+02-0.413E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2449: real time    0.6134


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.0298: real time    0.0116

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.066239  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.697039 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time   38.3335: real time   10.9644
    FEWALD:  cpu time    0.1490: real time    0.0378
    ORTHCH:  cpu time   13.8879: real time    3.4727
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time  657.8202: real time  167.9233


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7545: real time    0.1918
    SETDIJ:  cpu time    1.3519: real time    0.3388
     EDDAV:  cpu time  132.8136: real time   33.5546
       DOS:  cpu time    0.3989: real time    0.1070
    CHARGE:  cpu time    1.5659: real time    0.3943
    MIXING:  cpu time    0.0456: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time  136.9370: real time   34.6001

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.1509007E+00  (-0.2220200E-01)
 number of electron    3071.9999794 magnetization 
 augmentation part      927.7988582 magnetization 

  free energy =  -0.197021718762E+04  energy without entropy=  -0.197050839043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.5495: real time    0.1490
    SETDIJ:  cpu time    0.3323: real time    0.0836
     EDDAV:  cpu time  127.1480: real time   32.1252
       DOS:  cpu time    0.0231: real time    0.0064
    CHARGE:  cpu time    1.6197: real time    0.4051
    MIXING:  cpu time    0.1236: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time  129.7900: real time   32.7992

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2274410E-01  (-0.2225952E-01)
 number of electron    3071.9999794 magnetization 
 augmentation part      927.7948445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3966
  1.1283  1.1283  1.0217  1.0217  0.6980  0.6980  0.7470  0.7470  0.6888  0.6888
  0.4278  0.4278  0.3409  0.0882  0.0981  0.0981  0.1378  0.1460  0.2703  0.2703
  0.1674  0.2036  0.2036  0.2249  0.2249  0.2436  0.2436  0.1829  0.1876  0.2254
  0.2254  0.2012  0.2264  0.2111  0.2170  0.2170

  free energy =  -0.197023993172E+04  energy without entropy=  -0.197053062319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4084: real time    0.1141
    SETDIJ:  cpu time    0.3325: real time    0.0815
     EDDAV:  cpu time  126.5957: real time   31.9911
       DOS:  cpu time    0.0190: real time    0.0050
    CHARGE:  cpu time    1.6344: real time    0.4088
    MIXING:  cpu time    0.1282: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time  129.1211: real time   32.6328

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.1803043E-02  (-0.1880264E-02)
 number of electron    3071.9999794 magnetization 
 augmentation part      927.7937661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3996
  1.1333  1.1333  1.0274  1.0274  0.7044  0.7044  0.7576  0.7576  0.6927  0.6927
  0.5427  0.3949  0.3949  0.3514  0.0906  0.0906  0.0970  0.1298  0.1444  0.2778
  0.1674  0.2024  0.2024  0.1756  0.2541  0.2283  0.2283  0.1847  0.2456  0.2386
  0.2245  0.2245  0.1978  0.2268  0.2123  0.2123  0.2165

  free energy =  -0.197023812867E+04  energy without entropy=  -0.197052888572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4148: real time    0.1135
    SETDIJ:  cpu time    0.3294: real time    0.0827
     EDDAV:  cpu time  138.9266: real time   35.0696
       DOS:  cpu time    0.0219: real time    0.0059
    CHARGE:  cpu time    1.6254: real time    0.4066
    MIXING:  cpu time    0.1350: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time  141.4601: real time   35.7146

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.9482616E-04  (-0.2774826E-03)
 number of electron    3071.9999794 magnetization 
 augmentation part      927.7948554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4018
  1.0729  1.0729  1.1589  1.1589  0.6919  0.6919  0.7843  0.7313  0.7313  0.6673
  0.6673  0.3860  0.3860  0.3606  0.0882  0.0882  0.0983  0.1275  0.1444  0.2706
  0.2432  0.2432  0.2561  0.2050  0.2050  0.1703  0.1748  0.1822  0.2186  0.2186
  0.2414  0.2284  0.2284  0.2018  0.2288  0.2099  0.2166  0.2166

  free energy =  -0.197023822350E+04  energy without entropy=  -0.197052902016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4368: real time    0.1209
    SETDIJ:  cpu time    0.3281: real time    0.0822
     EDDAV:  cpu time  102.7308: real time   26.0132
       DOS:  cpu time    0.0209: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time  103.5130: real time   26.2206

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.7135532E-04  (-0.6744640E-04)
 number of electron    3071.9999794 magnetization 
 augmentation part      927.7948554 magnetization 

  free energy =  -0.197023815214E+04  energy without entropy=  -0.197052888916E+04


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397
  (the norm of the test charge is              1.0000)
       1 -72.9426       2 -72.9334       3 -72.9272       4 -72.8340       5 -73.0119
       6 -72.8992       7 -72.9107       8 -73.1221       9 -73.0013      10 -73.0330
      11 -72.9882      12 -72.8029      13 -72.8741      14 -72.8308      15 -72.9044
      16 -72.8683      17 -72.9718      18 -72.8592      19 -72.9428      20 -72.9233
      21 -72.9599      22 -73.0507      23 -73.0412      24 -72.9259      25 -72.7827
      26 -72.9888      27 -72.8333      28 -72.8733      29 -72.8374      30 -72.8770
      31 -73.0046      32 -72.6345      33 -72.7730      34 -72.8529      35 -73.0041
      36 -72.7401      37 -72.8032      38 -73.0209      39 -72.8345      40 -72.9443
      41 -72.8751      42 -72.9187      43 -72.8478      44 -73.0760      45 -73.0479
      46 -72.8860      47 -72.9979      48 -72.8802      49 -72.6686      50 -72.7907
      51 -72.8683      52 -72.7177      53 -73.1101      54 -72.8507      55 -73.0459
      56 -72.9697      57 -72.7712      58 -72.6154      59 -72.8269      60 -72.9337
      61 -72.9497      62 -72.8444      63 -72.8409      64 -73.0454      65 -72.7477
      66 -73.0122      67 -72.7716      68 -72.8276      69 -72.9358      70 -72.9731
      71 -72.8712      72 -72.8735      73 -72.8395      74 -72.9736      75 -73.0231
      76 -72.8794      77 -72.8115      78 -72.8119      79 -72.8829      80 -72.6712
      81 -72.9549      82 -72.9930      83 -72.7784      84 -73.0278      85 -73.0364
      86 -72.9612      87 -73.1957      88 -72.9134      89 -72.8282      90 -72.9507
      91 -72.9894      92 -72.7552      93 -73.0002      94 -72.6967      95 -73.0205
      96 -72.8637      97 -72.8430      98 -72.8335      99 -72.7484     100 -73.0007
     101 -72.9050     102 -72.8513     103 -72.6405     104 -72.9210     105 -73.0402
     106 -72.6990     107 -72.9375     108 -72.9601     109 -73.1341     110 -73.1065
     111 -72.8968     112 -72.9878     113 -73.1002     114 -73.0055     115 -72.8363
     116 -72.7162     117 -73.0747     118 -73.0623     119 -73.0173     120 -72.9614
     121 -72.9150     122 -72.8941     123 -72.8564     124 -72.9353     125 -73.1440
     126 -72.7596     127 -72.7822     128 -72.8736     129 -72.7417     130 -72.9556
     131 -72.7295     132 -72.8843     133 -72.9678     134 -72.7848     135 -72.9561
     136 -72.8379     137 -72.8158     138 -72.6794     139 -72.9065     140 -72.7486
     141 -72.9987     142 -72.8294     143 -72.8974     144 -72.8817     145 -72.7722
     146 -72.9958     147 -72.8156     148 -72.8823     149 -72.9578     150 -72.9104
     151 -72.8959     152 -72.8773     153 -73.1053     154 -73.0466     155 -72.9339
     156 -73.2145     157 -72.8570     158 -72.9301     159 -72.7418     160 -73.0174
     161 -72.9224     162 -73.1637     163 -72.9989     164 -72.9382     165 -72.8334
     166 -72.9613     167 -72.8746     168 -72.7706     169 -72.9682     170 -72.9313
     171 -72.8192     172 -72.9019     173 -72.9215     174 -73.0078     175 -72.8948
     176 -72.9664     177 -72.9028     178 -73.0551     179 -72.8406     180 -72.9716
     181 -72.8008     182 -72.8498     183 -72.7579     184 -72.9704     185 -72.8087
     186 -72.9344     187 -72.8371     188 -72.7859     189 -72.6753     190 -72.8282
     191 -72.9214     192 -72.9118     193 -72.7900     194 -72.9320     195 -72.8780
     196 -72.8345     197 -73.0575     198 -72.9117     199 -72.9028     200 -72.8684
     201 -72.7939     202 -72.9520     203 -72.9329     204 -72.6992     205 -72.7246
     206 -72.8969     207 -73.0652     208 -72.7854     209 -72.8677     210 -72.7338
     211 -72.8814     212 -72.9281     213 -72.9356     214 -72.9123     215 -72.7275
     216 -72.8954     217 -72.8783     218 -73.0650     219 -72.9969     220 -73.0497
     221 -72.9907     222 -72.9390     223 -72.7378     224 -72.8830     225 -72.8782
     226 -72.7929     227 -72.9553     228 -72.7103     229 -72.9327     230 -72.9485
     231 -73.0596     232 -73.0158     233 -73.1299     234 -73.0449     235 -73.1406
     236 -73.0904     237 -72.6190     238 -73.0585     239 -72.8270     240 -72.9597
     241 -72.6697     242 -73.0004     243 -72.7742     244 -72.7332     245 -72.8289
     246 -72.7677     247 -72.7683     248 -72.8209     249 -72.6929     250 -72.7920
     251 -72.8635     252 -72.9278     253 -72.7883     254 -72.8507     255 -72.9065
     256 -72.8880
 
 
 
 E-fermi :   7.7974     XC(G=0): -11.2854     alpha+bet :-15.5320


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -49.1105      2.00000
      2     -49.0974      2.00000
      3     -49.0639      2.00000
      4     -49.0489      2.00000
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     11     -49.0161      2.00000
     12     -49.0127      2.00000
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   1591       8.0759     -0.06408
   1592       8.0795     -0.06275
   1593       8.0807     -0.06231
   1594       8.0869     -0.05980
   1595       8.0907     -0.05821
   1596       8.0957     -0.05605
   1597       8.0989     -0.05463
   1598       8.1040     -0.05230
   1599       8.1110     -0.04910
   1600       8.1166     -0.04650
   1601       8.1197     -0.04504
   1602       8.1205     -0.04467
   1603       8.1236     -0.04328
   1604       8.1272     -0.04162
   1605       8.1293     -0.04067
   1606       8.1322     -0.03936
   1607       8.1419     -0.03512
   1608       8.1435     -0.03445
   1609       8.1519     -0.03102
   1610       8.1542     -0.03011
   1611       8.1620     -0.02711
   1612       8.1677     -0.02506
   1613       8.1718     -0.02365
   1614       8.1741     -0.02286
   1615       8.1758     -0.02231
   1616       8.1829     -0.02007
   1617       8.1864     -0.01901
   1618       8.1898     -0.01805
   1619       8.1961     -0.01632
   1620       8.2023     -0.01475
   1621       8.2036     -0.01445
   1622       8.2087     -0.01326
   1623       8.2096     -0.01307
   1624       8.2159     -0.01172
   1625       8.2235     -0.01025
   1626       8.2245     -0.01006
   1627       8.2302     -0.00907
   1628       8.2340     -0.00846
   1629       8.2361     -0.00815
   1630       8.2427     -0.00719
   1631       8.2464     -0.00670
   1632       8.2508     -0.00615
   1633       8.2532     -0.00586
   1634       8.2574     -0.00540
   1635       8.2610     -0.00502
   1636       8.2644     -0.00469
   1637       8.2676     -0.00439
   1638       8.2748     -0.00378
   1639       8.2793     -0.00343
   1640       8.2879     -0.00286
   1641       8.2901     -0.00272
   1642       8.2938     -0.00251
   1643       8.2961     -0.00238
   1644       8.3049     -0.00196
   1645       8.3060     -0.00191
   1646       8.3075     -0.00184
   1647       8.3153     -0.00154
   1648       8.3170     -0.00148
   1649       8.3268     -0.00117
   1650       8.3282     -0.00113
   1651       8.3326     -0.00102
   1652       8.3333     -0.00100
   1653       8.3400     -0.00085
   1654       8.3452     -0.00075
   1655       8.3511     -0.00064
   1656       8.3524     -0.00062
   1657       8.3600     -0.00051
   1658       8.3621     -0.00048
   1659       8.3703     -0.00039
   1660       8.3728     -0.00037
   1661       8.3779     -0.00032
   1662       8.3845     -0.00027
   1663       8.3888     -0.00024
   1664       8.3914     -0.00022
   1665       8.3945     -0.00020
   1666       8.3985     -0.00018
   1667       8.4001     -0.00017
   1668       8.4087     -0.00014
   1669       8.4119     -0.00012
   1670       8.4169     -0.00011
   1671       8.4209     -0.00010
   1672       8.4272     -0.00008
   1673       8.4332     -0.00007
   1674       8.4339     -0.00006
   1675       8.4385     -0.00006
   1676       8.4399     -0.00005
   1677       8.4428     -0.00005
   1678       8.4462     -0.00004
   1679       8.4495     -0.00004
   1680       8.4559     -0.00003
   1681       8.4622     -0.00003
   1682       8.4632     -0.00003
   1683       8.4663     -0.00002
   1684       8.4725     -0.00002
   1685       8.4781     -0.00002
   1686       8.4802     -0.00002
   1687       8.4841     -0.00001
   1688       8.4890     -0.00001
   1689       8.4926     -0.00001
   1690       8.4955     -0.00001
   1691       8.4974     -0.00001
   1692       8.5071     -0.00001
   1693       8.5114     -0.00001
   1694       8.5129     -0.00001
   1695       8.5167     -0.00000
   1696       8.5178     -0.00000
   1697       8.5243     -0.00000
   1698       8.5320     -0.00000
   1699       8.5385     -0.00000
   1700       8.5402     -0.00000
   1701       8.5423     -0.00000
   1702       8.5460     -0.00000
   1703       8.5476     -0.00000
   1704       8.5548     -0.00000
   1705       8.5613     -0.00000
   1706       8.5661     -0.00000
   1707       8.5678     -0.00000
   1708       8.5714     -0.00000
   1709       8.5732     -0.00000
   1710       8.5756     -0.00000
   1711       8.5783     -0.00000
   1712       8.5811     -0.00000
   1713       8.5867     -0.00000
   1714       8.5906     -0.00000
   1715       8.5989     -0.00000
   1716       8.6026     -0.00000
   1717       8.6044     -0.00000
   1718       8.6078     -0.00000
   1719       8.6110     -0.00000
   1720       8.6146     -0.00000
   1721       8.6213     -0.00000
   1722       8.6253     -0.00000
   1723       8.6298     -0.00000
   1724       8.6322     -0.00000
   1725       8.6397     -0.00000
   1726       8.6436     -0.00000
   1727       8.6483     -0.00000
   1728       8.6546     -0.00000
   1729       8.6575     -0.00000
   1730       8.6588     -0.00000
   1731       8.6645     -0.00000
   1732       8.6691     -0.00000
   1733       8.6713     -0.00000
   1734       8.6768     -0.00000
   1735       8.6807     -0.00000
   1736       8.6835     -0.00000
   1737       8.6900     -0.00000
   1738       8.6952     -0.00000
   1739       8.6988     -0.00000
   1740       8.7038     -0.00000
   1741       8.7060     -0.00000
   1742       8.7114     -0.00000
   1743       8.7153     -0.00000
   1744       8.7184     -0.00000
   1745       8.7213     -0.00000
   1746       8.7241     -0.00000
   1747       8.7280     -0.00000
   1748       8.7320     -0.00000
   1749       8.7366     -0.00000
   1750       8.7419     -0.00000
   1751       8.7450     -0.00000
   1752       8.7517     -0.00000
   1753       8.7558     -0.00000
   1754       8.7583     -0.00000
   1755       8.7640     -0.00000
   1756       8.7661     -0.00000
   1757       8.7710     -0.00000
   1758       8.7760     -0.00000
   1759       8.7771     -0.00000
   1760       8.7841     -0.00000
   1761       8.7870     -0.00000
   1762       8.7916     -0.00000
   1763       8.7964     -0.00000
   1764       8.7975     -0.00000
   1765       8.7989     -0.00000
   1766       8.8044     -0.00000
   1767       8.8089     -0.00000
   1768       8.8111     -0.00000
   1769       8.8160     -0.00000
   1770       8.8228     -0.00000
   1771       8.8241     -0.00000
   1772       8.8320     -0.00000
   1773       8.8335     -0.00000
   1774       8.8345     -0.00000
   1775       8.8391     -0.00000
   1776       8.8404     -0.00000
   1777       8.8467     -0.00000
   1778       8.8515     -0.00000
   1779       8.8578     -0.00000
   1780       8.8603     -0.00000
   1781       8.8673     -0.00000
   1782       8.8709     -0.00000
   1783       8.8749     -0.00000
   1784       8.8775     -0.00000
   1785       8.8852     -0.00000
   1786       8.8907     -0.00000
   1787       8.8980     -0.00000
   1788       8.9031     -0.00000
   1789       8.9058     -0.00000
   1790       8.9115     -0.00000
   1791       8.9136     -0.00000
   1792       8.9158     -0.00000
   1793       8.9170     -0.00000
   1794       8.9253     -0.00000
   1795       8.9266     -0.00000
   1796       8.9293     -0.00000
   1797       8.9410     -0.00000
   1798       8.9431     -0.00000
   1799       8.9443     -0.00000
   1800       8.9474     -0.00000
   1801       8.9510     -0.00000
   1802       8.9557     -0.00000
   1803       8.9628     -0.00000
   1804       8.9658     -0.00000
   1805       8.9678     -0.00000
   1806       8.9698     -0.00000
   1807       8.9727     -0.00000
   1808       8.9791     -0.00000
   1809       8.9818     -0.00000
   1810       8.9890     -0.00000
   1811       8.9896     -0.00000
   1812       8.9991     -0.00000
   1813       9.0026     -0.00000
   1814       9.0106     -0.00000
   1815       9.0164     -0.00000
   1816       9.0207     -0.00000
   1817       9.0214     -0.00000
   1818       9.0290     -0.00000
   1819       9.0320     -0.00000
   1820       9.0355     -0.00000
   1821       9.0388     -0.00000
   1822       9.0397     -0.00000
   1823       9.0462     -0.00000
   1824       9.0470     -0.00000
   1825       9.0505     -0.00000
   1826       9.0530     -0.00000
   1827       9.0622     -0.00000
   1828       9.0687     -0.00000
   1829       9.0727     -0.00000
   1830       9.0760     -0.00000
   1831       9.0826     -0.00000
   1832       9.0829     -0.00000
   1833       9.0876     -0.00000
   1834       9.0912     -0.00000
   1835       9.0939     -0.00000
   1836       9.0975     -0.00000
   1837       9.1002     -0.00000
   1838       9.1070     -0.00000
   1839       9.1087     -0.00000
   1840       9.1148     -0.00000
   1841       9.1159     -0.00000
   1842       9.1232     -0.00000
   1843       9.1301     -0.00000
   1844       9.1363     -0.00000
   1845       9.1412     -0.00000
   1846       9.1446     -0.00000
   1847       9.1472     -0.00000
   1848       9.1532     -0.00000
   1849       9.1589     -0.00000
   1850       9.1642     -0.00000
   1851       9.1711     -0.00000
   1852       9.1749     -0.00000
   1853       9.1807     -0.00000
   1854       9.1884     -0.00000
   1855       9.1939     -0.00000
   1856       9.2040     -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
 -3.941 -19.629   0.012   0.001  -0.022  -0.011  -0.002   0.020
-19.629   7.658   0.002   0.002  -0.003   0.002   0.000  -0.003
  0.012   0.002 -22.839   0.007  -0.017   7.340  -0.004   0.012
  0.001   0.002   0.007 -22.868  -0.005  -0.004   7.358   0.003
 -0.022  -0.003  -0.017  -0.005 -22.794   0.012   0.003   7.310
 -0.011   0.002   7.340  -0.004   0.012   6.483   0.002  -0.005
 -0.002   0.000  -0.004   7.358   0.003   0.002   6.473  -0.002
  0.020  -0.003   0.012   0.003   7.310  -0.005  -0.002   6.498
 -0.011  -0.004  -0.015   0.000   0.013   0.010  -0.000  -0.007
  0.006   0.001   0.002   0.007   0.000  -0.001  -0.005  -0.000
 -0.023  -0.003  -0.007   0.002   0.011   0.005  -0.001  -0.007
 -0.004  -0.001   0.000  -0.015   0.002  -0.000   0.010  -0.001
  0.017   0.002  -0.005  -0.000  -0.019   0.005   0.000   0.013
 -0.014  -0.004  -0.018   0.000   0.017   0.012  -0.000  -0.009
  0.007   0.001   0.002   0.009   0.000  -0.001  -0.006  -0.000
 -0.028  -0.003  -0.008   0.002   0.013   0.005  -0.002  -0.009
 -0.004  -0.001   0.000  -0.019   0.002  -0.000   0.013  -0.001
  0.022   0.003  -0.007  -0.000  -0.023   0.006   0.000   0.016
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.036   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.008   0.001  -0.016  -0.002   0.010   0.008  -0.001   0.014
 -0.036   1.532  -0.001  -0.001   0.004   0.003   0.009   0.054  -0.129  -0.007  -0.081  -0.020   0.019   0.057   0.003   0.043
  0.000  -0.001   1.979  -0.000  -0.000  -0.041  -0.000  -0.001   0.006  -0.000   0.006   0.000  -0.002  -0.004  -0.000  -0.004
 -0.000  -0.001  -0.000   1.979  -0.000  -0.000  -0.042  -0.000   0.001   0.006  -0.002   0.008   0.001  -0.000  -0.005   0.001
 -0.000   0.004  -0.000  -0.000   1.980  -0.001  -0.000  -0.039  -0.006   0.000  -0.010   0.001   0.020   0.004  -0.000   0.007
 -0.000   0.003  -0.041  -0.000  -0.001   0.105   0.002  -0.007   0.059   0.009  -0.004  -0.001  -0.065  -0.029  -0.006   0.004
 -0.000   0.009  -0.000  -0.042  -0.000   0.002   0.094   0.000  -0.008  -0.022   0.020   0.048  -0.003   0.002   0.011  -0.007
  0.000   0.054  -0.001  -0.000  -0.039  -0.007   0.000   0.106  -0.079  -0.001  -0.025  -0.002   0.049   0.025   0.000   0.012
 -0.008  -0.129   0.006   0.001  -0.006   0.059  -0.008  -0.079   2.024  -0.017   0.090  -0.015  -0.051  -0.840   0.009  -0.061
  0.001  -0.007  -0.000   0.006   0.000   0.009  -0.022  -0.001  -0.017   1.711  -0.025  -0.115  -0.063   0.009  -0.738   0.007
 -0.016  -0.081   0.006  -0.002  -0.010  -0.004   0.020  -0.025   0.090  -0.025   1.641  -0.010  -0.071  -0.060   0.006  -0.635
 -0.002  -0.020   0.000   0.008   0.001  -0.001   0.048  -0.002  -0.015  -0.115  -0.010   1.765  -0.008   0.005   0.036   0.000
  0.010   0.019  -0.002   0.001   0.020  -0.065  -0.003   0.049  -0.051  -0.063  -0.071  -0.008   1.960   0.047   0.022   0.017
  0.008   0.057  -0.004  -0.000   0.004  -0.029   0.002   0.025  -0.840   0.009  -0.060   0.005   0.047   0.364  -0.004   0.033
 -0.001   0.003  -0.000  -0.005  -0.000  -0.006   0.011   0.000   0.009  -0.738   0.006   0.036   0.022  -0.004   0.328  -0.002
  0.014   0.043  -0.004   0.001   0.007   0.004  -0.007   0.012  -0.061   0.007  -0.635   0.000   0.017   0.033  -0.002   0.262
  0.002   0.006  -0.000  -0.006  -0.001   0.000  -0.026  -0.001   0.005   0.037   0.000  -0.759  -0.000  -0.002  -0.013   0.002
 -0.009   0.002   0.003  -0.000  -0.014   0.020   0.001  -0.023   0.046   0.022   0.018  -0.000  -0.822  -0.027  -0.008  -0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5647: real time    0.3928
    FORLOC:  cpu time    0.5490: real time    0.1372
    FORNL :  cpu time    8.5396: real time    2.1360
    FORCOR:  cpu time    1.0491: real time    0.2622
    FORHAR:  cpu time    0.6095: real time    0.1526
    MIXING:  cpu time    0.1354: real time    0.0339
    OFIELD:  cpu time    0.0026: real time    0.0007

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      274.61
  volume of cell :     4630.03
      direct lattice vectors                 reciprocal lattice vectors
    11.898500000  0.000000000  0.000000000     0.084044207  0.000000000  0.000000000
     0.000000000 20.608800000  0.000000000     0.000000000  0.048522961  0.000000000
     0.000000000  0.000000000 18.881600000     0.000000000  0.000000000  0.052961613

  length of vectors
    11.898500000 20.608800000 18.881600000     0.084044207  0.048522961  0.052961613


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+03 0.201E+01 0.758E+01   -.147E+03 -.151E+01 -.709E+01   -.443E+00 -.543E+00 -.353E+00   0.318E-01 0.595E-01 0.545E-01
   0.223E+02 -.143E+03 0.238E+02   -.227E+02 0.143E+03 -.233E+02   -.243E-01 0.919E+00 -.566E+00   0.153E-01 0.265E-01 -.609E-01
   -.200E+02 -.250E+02 0.621E+02   0.197E+02 0.264E+02 -.632E+02   0.397E+00 -.702E+00 -.634E-01   0.515E-01 0.368E-01 0.308E-01
   -.104E+03 0.137E+02 -.767E+02   0.105E+03 -.147E+02 0.780E+02   0.305E+00 0.379E+00 -.512E+00   -.209E-01 0.161E-01 0.453E-02
   0.670E+02 0.277E+02 0.812E+02   -.669E+02 -.282E+02 -.823E+02   -.450E+00 -.140E+00 0.488E+00   0.668E-02 0.805E-01 0.493E-01
   -.307E+02 0.103E+02 -.816E+02   0.305E+02 -.105E+02 0.826E+02   -.334E-02 -.750E-01 -.343E+00   -.186E-01 0.128E-01 0.952E-01
   0.625E+01 0.510E+01 -.463E+02   -.626E+01 -.574E+01 0.479E+02   -.207E+00 0.241E+00 -.567E+00   0.615E-01 -.218E-01 0.312E-01
   -.207E+02 0.218E+01 -.310E+02   0.203E+02 -.197E+01 0.305E+02   -.428E-01 0.191E+00 0.136E+00   -.182E-02 0.809E-01 0.976E-01
   0.861E+01 -.766E+02 0.364E+02   -.866E+01 0.769E+02 -.352E+02   0.486E-01 -.207E-01 -.642E+00   0.638E-02 -.201E-01 -.833E-01
   -.140E+02 -.826E+02 0.694E+02   0.138E+02 0.835E+02 -.697E+02   0.134E+00 -.380E+00 0.154E+00   0.602E-01 -.252E-01 -.707E-01
   -.772E+00 -.254E+02 0.437E+02   0.976E+00 0.253E+02 -.449E+02   -.232E+00 -.884E-01 0.952E+00   0.501E-01 -.465E-01 -.579E-01
   -.688E+02 -.134E+03 0.144E+03   0.692E+02 0.134E+03 -.144E+03   0.634E-01 0.617E+00 0.184E-02   0.171E-01 0.279E-01 -.173E-01
   -.176E+02 -.148E+02 -.683E+02   0.171E+02 0.143E+02 0.679E+02   0.666E+00 0.415E+00 0.492E+00   -.125E-01 0.113E-01 -.122E-01
   0.542E+01 -.114E+03 -.352E+02   -.562E+01 0.113E+03 0.358E+02   0.205E+00 0.649E+00 -.387E+00   0.520E-01 0.156E-01 -.106E-01
   0.838E+02 0.138E+02 -.976E+02   -.841E+02 -.145E+02 0.987E+02   0.367E-01 -.258E-01 -.579E+00   -.139E-01 0.330E-01 0.265E-01
   -.704E+02 -.160E+02 0.213E+02   0.708E+02 0.161E+02 -.212E+02   0.288E+00 0.174E+00 -.197E+00   0.228E-01 -.607E-01 -.608E-01
   -.133E+01 -.743E+02 0.363E+02   0.140E+01 0.741E+02 -.360E+02   -.795E-01 0.335E+00 -.420E+00   0.130E-01 0.851E-02 -.428E-02
   -.298E+02 0.369E+02 -.516E+02   0.291E+02 -.376E+02 0.514E+02   0.334E+00 0.420E+00 0.954E-01   -.363E-01 -.215E-02 -.393E-01
   -.542E+02 0.328E+02 -.922E+02   0.558E+02 -.337E+02 0.933E+02   -.670E+00 0.154E+00 -.585E+00   0.382E-01 0.118E-01 -.214E-01
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   0.562E+02 0.832E+02 0.828E+02   -.568E+02 -.837E+02 -.827E+02   0.646E+00 -.161E+00 -.690E+00   0.637E-01 -.170E-01 0.170E-01
   -.562E+02 0.797E+02 0.232E+02   0.572E+02 -.810E+02 -.241E+02   -.364E+00 0.667E+00 0.355E+00   -.236E-01 -.289E-01 -.553E-02
   -.120E+02 0.401E+02 -.601E+02   0.121E+02 -.400E+02 0.609E+02   0.404E-01 -.930E-01 -.316E+00   0.356E-01 -.535E-01 -.163E-01
   -.104E+03 0.131E+03 0.624E+02   0.105E+03 -.132E+03 -.632E+02   -.155E-01 -.357E+00 0.486E+00   -.435E-01 0.718E-01 0.544E-01
   -.257E+02 0.766E+02 0.113E+03   0.252E+02 -.770E+02 -.115E+03   0.898E+00 0.314E+00 0.444E+00   0.419E-01 0.423E-01 -.368E-02
   -.117E+03 -.331E+02 0.963E+02   0.118E+03 0.329E+02 -.969E+02   0.942E-01 0.216E+00 -.166E-01   -.123E-01 0.391E-01 0.413E-01
   -.381E+02 0.123E+03 0.248E+02   0.387E+02 -.122E+03 -.241E+02   0.120E+00 -.648E+00 -.670E+00   0.194E-01 0.599E-01 0.140E-01
   0.815E+02 0.143E+03 0.624E+01   -.817E+02 -.143E+03 -.691E+01   -.436E+00 0.193E+00 0.442E-01   0.143E-01 -.258E-01 0.613E-01
   0.789E+02 0.116E+03 -.441E+02   -.788E+02 -.116E+03 0.451E+02   -.376E+00 -.532E+00 -.224E+00   0.256E-01 0.128E-01 0.302E-01
   0.660E+02 0.811E+02 -.612E+02   -.663E+02 -.798E+02 0.611E+02   -.286E+00 -.834E+00 0.321E+00   -.533E-03 -.422E-01 -.174E-01
   0.154E+02 0.209E+03 -.288E+02   -.159E+02 -.211E+03 0.295E+02   0.365E+00 0.226E+00 -.495E+00   -.177E-01 0.543E-01 0.687E-01
   -.144E+03 0.431E+02 0.735E+02   0.147E+03 -.421E+02 -.755E+02   -.358E+00 -.118E+00 0.731E+00   0.121E+00 -.315E-01 -.705E-01
   -.546E+02 0.580E+02 -.428E+02   0.548E+02 -.595E+02 0.429E+02   0.458E+00 0.834E+00 -.187E+00   0.184E-01 -.324E-01 -.430E-01
   0.122E+03 0.173E+02 -.690E+02   -.123E+03 -.176E+02 0.700E+02   -.188E+00 0.244E+00 -.450E+00   0.482E-02 -.432E-01 -.462E-01
   -.489E+02 0.150E+03 0.127E+02   0.490E+02 -.149E+03 -.117E+02   0.312E-01 -.916E+00 -.642E+00   0.129E+00 -.464E-01 -.107E+00
 -----------------------------------------------------------------------------------------------
   -.271E+00 -.179E+01 -.624E-01   0.371E-11 0.253E-11 -.824E-12   0.262E+00 0.204E+01 -.342E-01   0.330E-01 -.216E+00 0.268E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.81220     19.67456      1.19803        -0.913555      0.011496      0.183583
     10.61108      0.97574     17.59772        -0.473220      0.929887     -0.119951
      0.22541      1.56784      1.36457         0.145031      0.707467     -1.152680
     11.74959     19.14532     17.49150         1.158898     -0.546201      0.759715
      1.52346     19.81366      5.99936        -0.337758     -0.621377     -0.559446
     10.44505      0.87424      3.40483        -0.240002     -0.256129      0.734724
      0.02496      1.70953      5.68638        -0.157253     -0.417347      1.076426
      0.09058     18.90771      3.64659        -0.406171      0.477122     -0.267571
      1.49727     19.70416     10.45878         0.009271      0.259436      0.495987
     10.51318      0.73532      8.33198        -0.016466      0.447862     -0.154748
      0.11815      1.62316     10.69950         0.023176     -0.265269     -0.338341
     11.74564     18.67834      8.33836         0.562335      1.065542     -0.785534
      1.60132     19.76059     15.35994         0.133025     -0.042372      0.060106
     10.48424      0.79046     12.87098         0.058067      0.370870      0.222954
      0.16238      1.78682     15.10867        -0.240703     -0.649416      0.618583
      0.06952     18.88595     12.88292         0.751449      0.161526     -0.106464
      1.53704      4.24951      1.18641         0.003416      0.134098     -0.171783
     10.47848      6.02129     17.70101        -0.407194     -0.250176     -0.124484
     11.82299      7.06012      1.00617         1.041555     -0.711671      0.511781
      0.11558      3.61358     17.77388        -0.434532     -0.901479     -0.119625
      1.40428      4.11707      6.06703         0.183215      0.771204     -0.570636
     10.60190      6.12965      3.45369        -0.638848      0.003258     -0.023712
     11.58289      6.97881      5.91883         1.031214     -0.178466     -0.025806
      0.18476      3.37980      3.57783        -0.102818      0.236122      0.150867
      1.55490      4.43492     10.71851        -0.268589     -0.758085     -0.593635
     10.38970      5.74015      8.19579        -0.407267      0.751054      0.652689
     11.88310      6.62835     10.76914        -0.351102      0.523582     -1.414348
     11.86486      3.34575      8.47163         0.446053     -0.376661     -1.021106
      1.44024      4.22085     15.31151         0.495418      0.892528      1.052798
     10.55534      5.72399     12.88879        -0.873113      0.433874      0.503197
      0.03302      6.74699     15.49649         0.106670      0.070556     -1.105456
      0.23116      3.50121     13.08161        -1.081198     -0.553112     -1.037533
      1.65837      9.57697      1.27266        -0.971623     -0.310482     -0.235409
     10.22133     10.97132     17.61507         0.193907      0.764762      0.109944
      0.07864     12.16685      0.97553        -0.972581     -0.143499      0.883576
     11.77965      8.80650     17.43921         0.978079     -0.458352      1.088147
      1.21017      9.69350      5.91289         0.435262     -1.536904      0.001877
     10.26099     11.09876      3.33142         0.324021      0.500199      0.362589
     11.52897     12.00124      5.94054         0.420231      0.985356     -0.997527
      0.13358      8.84216      3.47318        -0.504158     -0.883498     -0.000514
      1.51061      9.74937     10.31360         0.027701     -0.738404      1.072871
     10.40657     11.32582      8.20396        -0.628019     -0.415627      0.786014
     11.87686     12.18697     10.51194         0.205647     -0.316980      0.424667
     11.85978      8.65580      8.20813        -0.267343     -0.526278      0.438843
      1.43554      9.46810     15.27985         0.551329     -0.282090     -0.104761
     10.48450     10.88294     13.19273        -0.479621     -0.005069     -1.411683
     11.79276     11.74295     15.38898         0.502287      1.119864      0.503802
      0.05154      8.18057     12.81890         0.454117      1.225155      0.684902
      1.10354     14.77058      0.98711         1.637797     -0.241327      0.919889
     10.54987     16.61696     17.61614        -0.164410      0.163520      0.098169
     11.86527     17.41141      1.04151        -0.157832      0.661866      0.577786
     11.71834     14.02930     17.74685        -0.075439     -0.826098     -1.285921
      1.32300     14.50242      5.91855        -0.203907      0.052848     -0.453533
     10.25794     16.13071      3.40601         0.304194      1.075547      0.529738
     11.67916     16.95266      5.92061         0.467775      0.747244     -0.471297
     11.59321     13.85410      3.32986         0.473655     -0.651969      0.549205
      1.48066     14.61099     10.65580        -0.304772     -0.123322     -0.515162
     10.23339     16.48264      8.31856         0.397257     -1.123577     -0.119803
     11.88191     17.07640     10.60113         0.333850      0.343015      0.196602
     11.68396     13.89065      8.29435         0.185453      0.314231     -0.494149
      1.39476     14.57682     15.31875        -0.420213      0.324302     -0.189322
     10.52460     16.49727     13.13981        -0.012927     -1.132138     -0.663025
      0.25602     17.17182     15.23256        -0.573026      0.103458      0.670762
     11.74206     13.52757     13.02537         0.272695      0.290875      0.554904
      4.48641     19.77863      1.31956         0.404491      0.518648     -0.519740
      1.63269      0.97817     17.78703        -0.356572     -0.069447     -0.173644
      3.23162      1.70490      1.30075        -1.346764      0.404258     -0.585218
      3.21299     18.92866     17.65493        -0.391780     -0.085910      0.284491
      4.35591     19.71701      6.12191         0.222245     -0.050978     -1.245221
      1.77477      0.88595      3.53334        -0.331029     -0.427958      0.357592
      3.18212      2.01271      5.94887        -0.451990     -1.201506      0.007172
      3.13051     18.71966      3.64647        -0.658106      0.827938      0.317586
      4.49384     19.56807     10.62804        -0.183564      0.308134     -0.276663
      1.56235      0.99825      7.99574        -0.243957     -0.391958      0.881870
      2.92998      1.75078     10.45316         0.297274     -0.324980      0.138948
      2.80117     18.88202      8.27488         0.928093     -0.180034     -0.128683
      4.30265     19.43317     15.17793         1.292712      0.511902      0.112617
      1.76712      0.59580     12.90440        -1.087481      0.117473      0.057245
      2.93228      1.71986     15.38260         0.665744     -0.386423     -0.026644
      3.10484     18.64318     12.86471        -1.048791      0.586448      0.243500
      4.52742      4.49874      1.09504        -0.541851     -0.299576      0.093083
      1.51982      6.18385     17.71086         0.681522     -0.615329     -0.056367
      2.98137      7.03502      1.20009        -0.312837     -0.066230     -0.152349
      2.96318      3.46663     17.63066         0.578199      0.391198      0.613273
      4.40557      4.29317      5.95040         0.265439      0.906283     -0.190814
      1.63368      5.94482      3.39096        -1.170388      0.672942      0.461121
      2.78792      6.89951      5.87459         0.416649      0.088032     -0.076313
      3.06565      3.63698      3.43366         0.067900     -0.662207      0.580105
      4.30234      4.23946     10.76458         0.706171     -0.173034     -0.540349
      1.36406      5.92032      8.13998        -0.056464      0.912236      0.381038
      2.76629      7.03080     10.71774         0.497890     -0.010307     -0.688403
      2.94910      3.66181      8.39679         0.090344     -1.086407     -0.579530
      4.52042      4.39766     15.49878        -0.686965     -0.410089     -0.768127
      1.59392      5.82296     12.93957         0.378122      0.593273      0.830439
      3.12538      6.93105     15.31758        -0.445606     -0.311814      0.344912
      2.86994      3.17459     13.09438         1.052956      0.067497     -0.494236
      4.58005      9.28930      1.09523         0.371964      1.129554     -0.331067
      1.50273     11.20907     17.90472         0.085540     -0.470057     -0.891273
      2.92953     11.88803      1.54976         0.549282      0.240546     -1.109892
      2.94167      8.62602     17.83261        -0.042505      0.458063     -0.890766
      4.54161      9.34381      5.95877        -0.583891      0.039846     -0.000919
      1.35517     11.43013      3.76805         0.077810      0.066930     -0.592922
      2.78412     11.79846      6.13675         0.808782      1.184119     -0.185449
      2.97046      8.92106      3.55995        -0.604073     -0.043064      0.567640
      4.49905      9.49643     10.80823        -0.255513      0.249573      0.228747
      1.34848     11.34277      8.12284        -0.254767      0.023158      0.884780
      3.04347     12.14285     10.74802        -0.352773     -0.364341      0.000977
      2.98298      8.58421      8.29152        -0.654159      0.493391     -0.244961
      4.59881      9.40156     15.31007         0.010590      0.256839      0.290125
      1.34918     11.06276     12.84411         0.368606      0.091669      0.497024
      2.84478     12.14662     15.50735        -0.240035     -0.928505     -0.973711
      2.94773      8.46273     13.07775         0.170515      0.440749     -0.258238
      4.10523     14.33222      0.90697         0.839339      0.742959     -0.152417
      1.69231     16.64194     17.90659        -0.193687     -0.522919     -0.810706
      3.32804     17.40841      1.24303        -0.486480     -1.550281     -0.224592
      2.53102     13.68736     17.58782         0.917569      1.007010      0.739253
      4.38176     14.48190      6.02644         0.026233     -0.296100     -0.605835
      1.37851     16.44070      3.29428         0.460165     -0.468027      0.297647
      2.97393     16.98630      5.98600        -0.694068      0.609283     -0.481529
      2.82149     13.92767      3.23186        -0.215499      0.225633      1.224889
      4.49947     14.70725     10.55635        -0.508033     -0.604654      0.466496
      1.41268     16.43389      8.21191        -0.249895     -0.999557      0.026341
      3.03524     17.11357     10.57261        -0.495932     -0.308887     -0.063030
      2.66417     13.83014      8.20596         0.925881     -0.097105      0.080068
      4.46432     14.48288     15.34833        -0.005646     -0.133236      0.240940
      1.48181     16.22606     12.90887        -0.349991      0.407740      0.052185
      2.93960     17.02303     15.36461         0.111324      0.183422     -0.073763
      2.78995     13.95907     12.89654         1.043086     -1.175678      0.628111
      7.61152     19.73311      1.45131        -0.440470      0.929813     -1.291952
      4.55330      0.78130     17.53921        -0.335178      0.277043      0.242829
      5.70742      1.64150      1.14462         1.645023      0.290006     -0.126354
      6.24639     19.05599     18.02108        -0.882778     -0.078563     -0.644639
      7.38738     19.67283      5.73545        -0.196930      0.169575      0.899162
      4.51273      0.87317      3.59252        -0.163593     -0.480263      0.447111
      5.94036      1.69998      5.88668         0.659681      0.072608      0.169223
      5.94853     18.89639      3.46390        -0.080672     -0.401825      0.506846
      7.64613     19.50287     10.61359        -1.321125      0.197737      0.682572
      4.80666      0.54502      8.28441        -2.269656      1.465790     -0.083868
      5.80345      1.48926     10.62391         1.120738      0.166297      0.141450
      5.96200     18.85705      8.23398        -0.030751     -0.888399     -0.200947
      7.29162     19.71419     15.45966         0.622932      0.044613     -0.226418
      4.38536      0.62932     12.79089         0.361362      0.468510      0.649910
      5.84042      1.37127     15.17408        -0.077661      1.389434      0.475711
      6.09221     18.83110     12.94790        -0.393166      0.688007      0.351071
      7.17235      4.11715      1.29010         1.123264      0.573385     -0.461570
      4.53050      6.25645     17.67588        -0.014258     -0.073737      0.010476
      6.13756      7.12090      1.17694        -0.570292     -1.490300     -0.301510
      6.01934      3.57341     17.62070        -0.434950     -0.693792      0.505522
      7.53453      4.09984      5.81094        -0.942035      0.335050      0.707173
      4.32574      6.25399      3.30760         1.381095     -0.430454      0.971263
      6.23877      6.95293      5.77345        -2.058347     -1.031107      0.557788
      5.88276      3.34375      3.41906        -0.532181      0.343750      0.806376
      7.54095      4.11625     10.80903        -0.211034     -0.024543     -0.707145
      4.22953      6.03123      8.26504         0.785156      0.264796     -0.025195
      5.90336      6.93102     10.48981        -0.437613     -0.678865      0.492138
      5.82801      3.24895      8.39234         0.347708      0.370822     -0.325473
      7.31080      4.28675     15.46901         1.161882     -0.823386     -0.638621
      4.40973      5.71049     12.79837         0.492341      1.117970      0.965354
      6.16576      6.77892     15.38795        -1.469143      0.246024     -0.611143
      5.94483      3.28579     12.88150        -0.236226     -0.197271      0.783514
      7.66374      9.36529      1.12878        -0.261344      0.476955      0.071249
      4.32531     11.48280     17.82439         0.551947     -0.348012      0.074142
      6.04503     11.88863      1.15643        -0.445038      0.337483      0.111505
      6.16899      8.60293     17.55734        -0.520547      0.827044      0.278536
      7.24237      9.31660      5.78202         0.861273      1.107349      0.512311
      4.29866     11.51548      3.95224         0.102203     -0.563649     -0.592244
      5.85174     12.02117      6.21391         0.250608     -0.363303     -1.026440
      5.71128      8.63537      3.53382         0.705997      0.652037     -0.254392
      7.39869      9.33321     10.55583         0.164118      0.237625      0.349020
      4.40154     11.20843      8.46032        -0.238464     -0.650518      0.266753
      5.82021     12.06405     10.94775         0.311170     -0.107236     -0.752332
      5.69599      8.62378      8.37236         1.085584      0.241930     -0.599787
      7.78885      9.38774     15.30187        -1.174708      0.569539     -0.672574
      4.46006     11.35502     13.41269        -0.166042      0.069844     -0.926151
      6.33263     12.07512     15.47951        -1.348100     -0.383054     -0.283510
      5.99061      8.18103     12.90937        -0.051221      1.139027      0.457203
      7.47777     14.75086      1.17142         0.087410      0.198648     -0.287677
      4.59478     16.49968     17.63601         0.184349     -0.658928      0.385217
      6.19197     17.11176      1.14521        -1.093725     -0.003492      0.276816
      6.20508     13.81926     17.66054        -1.042112      0.357860      0.488106
      7.24695     14.67879      5.67367        -0.152695     -0.559082      1.106144
      4.63488     16.38731      3.64549        -0.619222     -1.052282     -0.774219
      5.88561     17.17453      5.78648        -0.464524      0.408227      0.987060
      5.97375     13.85928      3.43791        -0.887986     -0.475442     -0.228865
      7.21011     14.55670     10.54039         0.933074      0.299057     -0.016577
      4.40395     16.25870      8.21706         0.170839      0.429589      0.232582
      5.90339     17.14897     10.60952         0.218501      0.003247     -0.093587
      5.86816     13.45169      8.41487         0.186553      1.342851     -0.008167
      7.57710     14.71827     15.18992        -0.441534      0.252653      0.925967
      4.41302     16.42867     13.02568         0.887768     -0.833941     -0.022546
      6.11684     17.09448     15.33603        -0.540985      0.580915      0.098889
      6.09172     13.89316     13.11220        -0.966974     -0.484019     -0.325726
     10.42311     20.01273      1.05416         0.579230     -0.704817      0.414266
      7.42163      1.04948     17.87271         0.255581     -0.285915     -0.039570
      9.06276      1.86291      1.20386        -0.585263     -0.949540      0.256817
      8.98205     19.26311     17.76408         0.088569     -0.188812     -0.466680
     10.28939     19.73890      5.99303         0.455374     -0.252050     -0.467204
      7.26856      0.78310      3.57201         1.129260      1.173036      0.025244
      9.10881      1.69799      5.89042        -0.798783     -0.570095      0.093151
      9.06381     18.92381      3.48625         0.325884     -0.031030      1.100085
     10.34205     19.55804     10.52401         0.571645     -0.093744      0.088341
      7.47880      0.60511      8.39946         0.763586      0.779537     -0.514164
      8.88404      1.40762     10.73864        -0.034756      1.135034     -0.525012
      8.74769     18.65506      8.28850         0.230702      0.999642     -0.224894
     10.74689     19.85583     15.11161        -1.026223     -0.200373      0.507305
      7.46946      0.95039     13.09053         0.277096     -0.758749     -0.426130
      8.78440      1.70183     15.43348         0.295451     -0.222958      0.120922
      9.18706     19.03992     12.99848        -1.077557     -0.136174     -0.070276
     10.62748      4.08123      1.43673        -0.351555      1.020036     -0.387944
      7.49778      6.12114     17.67976        -0.595079     -1.071184      0.962047
      8.89003      6.53544      1.16863         0.803660      0.696671     -0.081160
      8.89265      3.63799     18.03585         0.316011      0.165138     -0.894460
     10.35150      4.35475      5.83820         0.704688     -0.504098     -0.205933
      7.56325      6.25413      3.48173        -0.595070     -1.462174     -0.068328
      8.75277      6.59763      5.83642         1.624412      0.851852      0.681124
      8.82052      3.22746      3.69990         0.625614      1.103358     -1.159019
     10.42952      3.93638     10.57949        -0.507277      0.782236      0.356793
      7.48349      5.96328      8.47184        -0.701072     -0.675657     -1.318620
      8.80644      6.82766     10.49547         1.336860      0.065838      1.211417
      8.94316      3.26451      8.20918        -0.261084      0.121150      0.547620
     10.41107      4.10642     15.44437        -0.022949      0.349226      0.068357
      7.48058      5.90029     13.02277        -0.042875     -0.576145     -0.429390
      8.72356      6.62684     15.43702         1.938505      0.156362     -0.880993
      9.23629      3.33763     12.99627        -0.710125     -0.355764      0.267420
     10.48958      9.27611      1.03986        -0.247486      0.778941      0.404772
      7.62685     11.13230     17.71388        -0.895260     -0.504909     -0.203906
      8.80353     12.18858      1.17848         0.664363     -0.392917     -0.362660
      8.98356      8.46614     17.55888         0.366074     -0.033169      1.007192
     10.25929      9.42637      6.07355        -0.239488      0.533215     -0.790907
      7.28998     11.01084      3.43692         0.057409      0.626755      0.451906
      8.75515     12.03023      5.72558        -0.140822     -0.240540      0.534741
      8.99423      8.63470      3.60332         0.030325     -0.607365     -0.251216
     10.54806      9.55957     10.67012        -0.749994     -0.225544     -0.248527
      7.50894     11.19670      8.35779        -0.543145     -0.150050     -0.095064
      8.97390     12.17321     10.56197        -0.047681     -0.290289      0.168248
      8.83182      8.63063      8.32315         0.349549     -0.704916     -0.279303
     10.42604      9.10464     15.23171         0.227073      0.116051      0.014397
      7.21329     10.94584     12.88388         0.829459     -0.012000      0.666172
      8.92551     12.15639     15.06296         0.192677     -0.333178      0.283668
      9.11757      8.34756     12.92299        -0.735116      0.070926     -0.363936
     10.38279     15.03180      0.94060        -1.343690     -1.067214      0.485224
      7.68629     16.52918     17.74274         0.040382     -0.754855     -0.573435
      8.94109     17.46269      1.22512         0.596489     -0.649567     -0.531630
      8.84616     13.66562     17.64195         0.222382     -0.058845      0.376247
     10.09156     14.69312      5.89656         0.386943     -0.450793     -0.253926
      7.44316     16.48495      3.69771         0.466419     -0.062213     -1.528355
      8.71304     17.14899      6.00869         0.861831      0.105322     -0.501647
      8.71153     13.72953      3.47022         0.733254      0.032698      0.085699
     10.58774     14.70484     10.84954        -0.635178     -0.162488     -0.560810
      7.27591     16.29351      8.12974        -0.341687     -0.452354      0.758065
      8.98905     16.95278     10.68035        -0.503609      0.428267      0.217873
      8.80738     14.08219      8.19003        -0.111908     -1.538655      0.295263
     10.09835     14.58761     15.57935         2.006994      0.776601     -1.339558
      7.37871     16.50512     12.95589         0.757348     -0.734367     -0.086559
      9.28907     17.41170     15.28433        -1.443431     -0.078743      0.537370
      8.81596     13.93353     12.82627         0.272701     -0.172349      0.216759
 -----------------------------------------------------------------------------------
    total drift:                                0.024672      0.035440     -0.069771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1970.23815214 eV

  energy  without entropy=    -1970.52888916  energy(sigma->0) =    -1970.33506448
 
 d Force = 0.1709751E+00[ 0.545E-01, 0.287E+00]  d Energy = 0.1719134E+00-0.938E-03
 d Force = 0.2771228E+02[ 0.180E+02, 0.374E+02]  d Ewald  = 0.2771636E+02-0.408E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2894: real time    0.9204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         515799732                0                0
   IONSTEP:  cpu time    0.3579: real time    1.4196

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1970.238152  see above
  kinetic energy EKIN   =        26.369200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  800.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1943.868952 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   800.000
 mean temperature <T/S>/<1/S>  :   800.000

    WAVPRE:  cpu time   38.5708: real time   11.2108
    FEWALD:  cpu time    0.1995: real time    0.0546
    ORTHCH:  cpu time   13.6731: real time    3.4194
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
    POTLOK:  cpu time    2.2840: real time    0.5715
    EDDIAG:  cpu time   20.3693: real time    5.5453
     LOOP+:  cpu time  731.1392: real time  190.0735
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   131047. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5486. kBytes
   fftplans  :       3049. kBytes
   grid      :      15568. kBytes
   one-center:       3981. kBytes
   wavefun   :      72963. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):   340174.031
                            User time (sec):   314343.233
                          System time (sec):    25830.795
                         Elapsed time (sec):    91156.681
  
                   Maximum memory used (kb):      704704.
                   Average memory used (kb):           0.
  
                          Minor page faults:     35395929
                          Major page faults:           27
                 Voluntary context switches:      2369330
 
 PROFILE, used timers:     284
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                        91156.704437                                1   1
    2      crpa_reader                           0.237818                              1   2
    3      brgrid                                0.000784                              1   2
    4      M_sumb_d                            432.237336                        1860005   2
    5      fft3d_mpi                            10.606156                            501   2
    6        fftbas_plan_mpi                      10.254824                          501   3
    7          dfftw_execute                         0.392735                       1503   4
    8          map_forward                           9.580438                       1002   4
    9            map_gather                            0.064434                      501   5
   10            m_alltoallv_z                         9.295206                      501   5
   11            map_scatter                           0.187302                      501   5
   12      rspher_all                           43.191213                            501   2
   13      M_bcast_z                             2.568041                           1856   2
   14      setdij_                               8.373989                            502   2
   15        M_sumb_d                              2.306248                          502   3
   16      vectorpot                             0.000022                              1   2
   17      phaser                               14.674017                            501   2
   18      rpro_isp                            277.527234                            501   2
   19        fftwav_mpi                          127.288619                        14529   3
   20          fftwav                              126.979574                      14529   4
   21            fft3d                                96.472459                    14529   5
   22        rpromu                              147.642834                         4008   3
   23          crrexp_mul_wave                      56.269845                    3719424   4
   24      orthch                             1458.656509                            501   2
   25        overl                                 3.297150                          501   3
   26        redis_proj                           65.596854                         1503   3
   27          M_alltoall_d                         64.159226                      43587   4
   28        redis_pw                             63.836194                         1002   3
   29          M_alltoall_d                         53.608859                      29058   4
   30        orth1_distri                        494.351123                         4008   3
   31          orth1_nosubindex                    321.009990                       4008   4
   32          m_sum_g                             158.286030                       4008   4
   33            M_sumb_d                            158.198381                     4008   5
   34          distri_slice_herm                     1.663377                       4008   4
   35        choleski                            234.512398                          501   3
   36          bg_ppotrf_trtri                     234.499142                        501   4
   37        lincom_distri                       595.498298                          501   3
   38          recon_slice                           8.072038                       4008   4
   39          m_sum_g                             162.861484                       4008   4
   40            M_sumb_d                            162.770288                     4008   5
   41          lincom_slice                        419.559425                       4008   4
   42      redis_pw_over_bands                   0.003756                            502   2
   43      elmin                             81974.839282                            500   2
   44        potlok                              240.680534                         2514   3
   45          fft3d_mpi                           177.226960                      32682   4
   46            fftbas_plan_mpi                     130.032716                    32682   5
   47              dfftw_execute                        24.997370                  98046   6
   48              map_forward                          38.151716                  35196   6
   49                map_gather                            2.541734                20112   7
   50                m_alltoallv_z                        27.882005                20112   7
   51                map_scatter                           6.445949                20112   7
   52              map_backward                         52.512715                  30168   6
   53                map_gather                            4.191684                15084   7
   54                m_alltoallv_z                        44.073447                15084   7
   55                map_scatter                           3.225967                15084   7
   56          ggaall_grid                           4.303993                       2514   4
   57          M_sumb_d                              1.059789                      15084   4
   58          M_bcast_d                             5.730591                       2514   4
   59        potlok_metagga                        0.014827                         2514   3
   60        vectorpot                             0.014640                         2514   3
   61        setdij_                              93.351238                         2514   3
   62          M_sumb_d                             59.920229                       2514   4
   63        set_dd_magatom                        0.014116                         2514   3
   64        set_dd_paw                          220.756288                         2514   3
   65          set_rsgf_all                          0.016207                       2514   4
   66          M_sumb_d                             68.073854                      17598   4
   67        eddav                             75896.359736                         2518   3
   68          phaser                               89.003921                       2518   4
   69          redis_proj                         1223.620432                     892860   4
   70            M_alltoall_d                       1170.413240                  1033868   5
   71          redis_pw                           2771.269693                     707415   4
   72            M_alltoall_d                       2461.231785                   848423   5
   73          w1_copy                             241.308343                     775401   4
   74          fftwav_mpi                         4029.614750                     443912   4
   75            fftwav                             4020.583985                   443912   5
   76              fft3d                              3011.793441                 443912   6
   77          eccp                                127.689585                      73022   4
   78          truncate_high_frequency_w1            1.999278                     331489   4
   79          setup_precond                        21.466955                      73022   4
   80          M_sumb_d                           4237.158935                     850941   4
   81          hamiltmu                           6675.386211                     258467   4
   82            vhamil                              636.007631                   258467   5
   83            raccmu_                            4068.413707                   258467   5
   84              overl1                               87.173055                 258467   6
   85              racc0                              3966.062856                 258467   6
   86                crrexp_mul_work_add                1317.260638             66167552   7
   87            kinhamil                           1939.795116                   258467   5
   88              fftext_mpi                         1855.882305                 258467   6
   89                fft3d_mpi                          1747.435911               258467   7
   90                  fft3d                              1741.029592             258467   8
   91          overl                               404.994464                     443912   4
   92          orth1                             12044.028265                     702379   4
   93          M_bcast_z                           175.465231                     258467   4
   94          M_bcast_d                            27.438575                     258467   4
   95          apply_precond                        57.045650                     185445   4
   96          w1_projall                         2423.543775                     185445   4
   97            rpro1                              2419.351663                   185445   5
   98              crrexp_mul_wave                     788.526035               47473920   6
   99          orth1_nosubindex                   1747.431571                      73022   4
  100          distri_slice_herm                     8.497415                      73022   4
  101          bg_change_diagonale                 780.856785                    4673408   4
  102          bg_pdssyex_zheevx                  3517.416510                       2518   4
  103          lincom_distri                      4220.588323                       2518   4
  104            recon_slice                          37.456120                    20144   5
  105            m_sum_g                             884.012444                    20144   5
  106              M_sumb_d                            883.541478                  20144   6
  107            lincom_slice                       3274.125179                    20144   5
  108        M_sumb_d                             62.808238                         7558   3
  109        densta                                7.135595                         2518   3
  110          M_sumb_d                              3.458119                     108443   4
  111        set_charge                          814.326427                         2014   3
  112          soft_charge                         690.793938                       2014   4
  113            fftwav_mpi                          514.115795                    58406   5
  114              fftwav                              512.754096                  58406   6
  115                fft3d                               437.661944                58406   7
  116            pw_charge                            62.797008                    58406   5
  117            M_sumb_d                             50.037544                     2014   5
  118            fft3d_mpi                            54.659573                     2014   5
  119              fftbas_plan_mpi                       7.151515                   2014   6
  120                dfftw_execute                         3.213418                 6042   7
  121                map_backward                          3.280362                 4028   7
  122                  map_gather                            1.568213               4028   8
  123                  m_alltoallv_z                         1.379277               4028   8
  124                  map_scatter                           0.133248               4028   8
  125          depsum                               29.846374                       2014   4
  126            M_sumb_d                             10.136984                     2014   5
  127          fft3d_mpi                             6.832626                       2014   4
  128            fftbas_plan_mpi                       5.967521                     2014   5
  129              dfftw_execute                         1.299430                   6042   6
  130              map_backward                          3.757012                   4028   6
  131                map_gather                            0.399983                 2014   7
  132                m_alltoallv_z                         2.727451                 2014   7
  133                map_scatter                           0.493708                 2014   7
  134        set_kineden                           0.012219                         2014   3
  135        brmix                                55.326908                         2014   3
  136          M_sumb_d                              0.618059                      12084   4
  137          brpre                                 0.281729                       2014   4
  138          setg0                                 6.468372                       2514   4
  139          broyd                                45.567649                       2014   4
  140            M_sumb_d                              2.891342                    85413   5
  141            brsav                                 2.090543                    94775   5
  142            brget                                 8.428442                   358319   5
  143      rotate_active_occupied_orbital        0.003954                            500   2
  144      force_and_stress                   1578.302515                            500   2
  145        set_charge                          200.904729                          500   3
  146          soft_charge                         170.832197                        500   4
  147            fftwav_mpi                          128.801703                    14500   5
  148              fftwav                              128.454447                  14500   6
  149                fft3d                               107.169586                14500   7
  150            pw_charge                            16.352047                    14500   5
  151            M_sumb_d                             10.187963                      500   5
  152            fft3d_mpi                            13.598261                      500   5
  153              fftbas_plan_mpi                       1.772907                    500   6
  154                dfftw_execute                         0.796740                 1500   7
  155                map_backward                          0.813338                 1000   7
  156                  map_gather                            0.387570               1000   8
  157                  m_alltoallv_z                         0.342522               1000   8
  158                  map_scatter                           0.033166               1000   8
  159          depsum                                6.889569                        500   4
  160            M_sumb_d                              2.054113                      500   5
  161          fft3d_mpi                             1.681068                        500   4
  162            fftbas_plan_mpi                       1.466479                      500   5
  163              dfftw_execute                         0.321028                   1500   6
  164              map_backward                          0.919943                   1000   6
  165                map_gather                            0.099321                  500   7
  166                m_alltoallv_z                         0.663214                  500   7
  167                map_scatter                           0.122901                  500   7
  168        forloc                               68.692418                          500   3
  169          M_sumb_d                              0.120440                        500   4
  170        fornlr                             1031.089569                          500   3
  171          rspher_all                          147.060662                       1500   4
  172          phaser                               43.785343                       1500   4
  173          rpro_isp                            817.889159                       1500   4
  174            fftwav_mpi                          369.703686                    43500   5
  175              fftwav                              368.759896                  43500   6
  176                fft3d                               303.681234                43500   7
  177            rpromu                              446.984299                    12000   5
  178              crrexp_mul_wave                     169.967763               11136000   6
  179          M_sumb_d                              3.049418                        500   4
  180        fordep                               49.273820                          500   3
  181          setdij_                              48.423974                       3000   4
  182            M_sumb_d                             13.396431                     3000   5
  183        setdij_                               8.081207                          500   3
  184          M_sumb_d                              2.182456                        500   4
  185        set_dd_magatom                        0.002626                          500   3
  186        set_dd_paw                           33.330656                          500   3
  187          set_rsgf_all                          0.003096                        500   4
  188          M_sumb_d                              3.475025                       3500   4
  189        fft3d_mpi                            16.660161                         5500   3
  190          fftbas_plan_mpi                      14.246968                       5500   4
  191            dfftw_execute                         3.804991                    16500   5
  192            map_forward                           3.591507                     5000   5
  193              map_gather                            0.417802                   2500   6
  194              m_alltoallv_z                         2.192245                   2500   6
  195              map_scatter                           0.814059                   2500   6
  196            map_backward                          4.203536                     6000   5
  197              map_gather                            0.862528                   3000   6
  198              m_alltoallv_z                         2.497248                   3000   6
  199              map_scatter                           0.644365                   3000   6
  200        ggaall_grid                           0.844726                          500   3
  201        M_sumb_d                              0.162124                         2500   3
  202        forhar                              137.097872                         1000   3
  203          M_sumb_d                              0.286656                       1000   4
  204        chggra                                7.201589                          500   3
  205          fft3d_mpi                             4.417990                       1500   4
  206            fftbas_plan_mpi                       3.773353                     1500   5
  207              dfftw_execute                         1.026706                   4500   6
  208              map_backward                          0.696563                   1000   6
  209                map_gather                            0.146277                  500   7
  210                m_alltoallv_z                         0.409848                  500   7
  211                map_scatter                           0.106490                  500   7
  212              map_forward                           1.351163                   2000   6
  213                map_gather                            0.162902                 1000   7
  214                m_alltoallv_z                         0.816675                 1000   7
  215                map_scatter                           0.302421                 1000   7
  216          M_sumb_d                              0.085242                       1500   4
  217        brmix                                16.480503                          500   3
  218          M_sumb_d                              0.135037                       3000   4
  219          brpre                                 0.070974                        500   4
  220          setg0                                 1.573514                        500   4
  221          broyd                                14.129998                        500   4
  222            M_sumb_d                              0.753897                    22028   5
  223            brget                                 2.440863                   107850   5
  224            brsav                                 0.692112                    31843   5
  225        M_bcast_d                             0.074392                         1000   3
  226      potlok                               41.021247                            501   2
  227        fft3d_mpi                            27.042932                         6513   3
  228          fftbas_plan_mpi                      17.528498                       6513   4
  229            dfftw_execute                         4.956640                    19539   5
  230            map_forward                           5.414850                     7014   5
  231              map_gather                            0.507805                   4008   6
  232              m_alltoallv_z                         3.389747                   4008   6
  233              map_scatter                           1.262488                   4008   6
  234            map_backward                          4.301912                     6012   5
  235              map_gather                            0.834541                   3006   6
  236              m_alltoallv_z                         2.625226                   3006   6
  237              map_scatter                           0.639414                   3006   6
  238        ggaall_grid                           0.857540                          501   3
  239        M_sumb_d                              0.190562                         3006   3
  240        M_bcast_d                             0.918627                          501   3
  241      potlok_metagga                        0.003041                            501   2
  242      set_dd_magatom                        0.002780                            500   2
  243      set_dd_paw                           33.580565                            501   2
  244        set_rsgf_all                          0.003431                          501   3
  245        M_sumb_d                              3.622183                         3507   3
  246      M_bcast_d                             0.170238                           3000   2
  247      overl                                 5.646932                            500   2
  248      redis_proj                           23.950844                           1500   2
  249        M_alltoall_d                         22.658575                        43500   3
  250      redis_pw                             63.830018                           1000   2
  251        M_alltoall_d                         53.221944                        29000   3
  252      pdssyex_zheevx                      473.452068                            499   2
  253      lincom                             2480.703401                            998   2
  254      eddiag                                5.495171                              1   2
  255        overl                                 0.006504                            1   3
  256        redis_proj                            0.793768                            3   3
  257          M_alltoall_d                          0.791429                         87   4
  258        fftwav_mpi                            0.250063                           29   3
  259          fftwav                                0.249432                         29   4
  260            fft3d                                 0.190791                       29   5
  261        hamilt_local                          0.286354                           29   3
  262          vhamil                                0.061809                         29   4
  263          kinhamil                              0.223182                         29   4
  264            fftext_mpi                            0.213934                       29   5
  265              fft3d_mpi                             0.193636                     29   6
  266                fft3d                                 0.192794                   29   7
  267        redis_pw                              0.239954                           17   3
  268          M_alltoall_d                          0.209426                         87   4
  269        orth1_distri                          0.973766                            8   3
  270          orth1_nosubindex                      0.636292                          8   4
  271          m_sum_g                               0.314935                          8   4
  272            M_sumb_d                              0.314767                        8   5
  273          distri_slice_herm                     0.003219                          8   4
  274        bg_change_diagonale                   0.000380                            1   3
  275        shift_bands_between_low_high          0.000005                            1   3
  276        bg_pdssyex_zheevx                     1.123666                            1   3
  277        lincom_distri                         1.787524                            1   3
  278          recon_slice                           0.014160                          8   4
  279          m_sum_g                               0.450268                          8   4
  280            M_sumb_d                              0.450095                        8   5
  281          lincom_slice                          1.314004                          8   4
  282      densta                                0.046994                              2   2
  283        M_sumb_d                              0.044633                           88   3
  284      lprj_proall                           0.000008                              1   2
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 eddav                               31070.535071        2518
 orth1                               12044.028265      702379
 M_sumb_d                             6175.727869     3037975
 fft3d                                5698.191839      833372
 elmin                                4584.038517         500
 M_alltoall_d                         3826.294485     2027610
 lincom_slice                         3694.998608       24160
 bg_pdssyex_zheevx                    3518.540176        2519
 racc0                                2648.802218      258467
 lincom                               2480.703401         998
 total_time                           2227.578504           1
 orth1_nosubindex                     2069.077853       77038
 rpro1                                1630.825628      185445
 crrexp_mul_work_add                  1317.260638    66167552
 fftwav                               1200.811976      574876
 crrexp_mul_wave                      1014.763643    62329344
 bg_change_diagonale                   780.857165     4673409
 vhamil                                636.069439      258496
 pdssyex_zheevx                        473.452068         499
 overl                                 413.945050      444914
 rpromu                                368.389525       16008
 redis_pw                              330.903844      709434
 w1_copy                               241.308343      775401
 bg_ppotrf_trtri                       234.499142         501
 set_dd_paw                            212.473714        3515
 rspher_all                            190.251875        2001
 M_bcast_z                             178.033272      260323
 phaser                                147.463280        4519
 forhar                                136.811216        1000
 eccp                                  127.689585       73022
 fft3d_mpi                             126.938108      310220
 fftext_mpi                            108.466691      258496
 set_charge                            108.355383        2514
 m_alltoallv_z                          98.294111       57253
 overl1                                 87.173055      258467
 kinhamil                               83.922060      258496
 setdij_                                80.425042        6516
 pw_charge                              79.149056       72906
 forloc                                 68.571978         500
 potlok                                 64.370786        3015
 apply_precond                          57.045650      185445
 redis_proj                             55.939428      895866
 recon_slice                            45.542318       24160
 broyd                                  42.400449        2514
 dfftw_execute                          40.809059      155172
 M_bcast_d                              34.332422      265482
 hamiltmu                               31.169757      258467
 lincom_distri                          30.009024        3020
 depsum                                 24.544845        2514
 fftbas_plan_mpi                        22.810667       51724
 setup_precond                          21.466955       73022
 fornlr                                 19.304987         500
 raccmu_                                15.177796      258467
 map_scatter                            14.411477       57253
 orth1_distri                           13.411047        4016
 map_gather                             12.184792       57253
 fftwav_mpi                             11.993186      574876
 soft_charge                            11.076240        2514
 brget                                  10.869305      466169
 distri_slice_herm                      10.164011       77038
 force_and_stress                        8.406122         500
 setg0                                   8.041886        3014
 ggaall_grid                             6.006259        3515
 w1_projall                              4.192112      185445
 rpro_isp                                3.796955        2001
 densta                                  3.679837        2520
 brmix                                   2.962078        2514
 brsav                                   2.782655      126618
 chggra                                  2.698357         500
 truncate_high_frequency_w1              1.999278      331489
 map_backward                            1.877774       53236
 map_forward                             1.806901       50212
 orthch                                  1.564491         501
 fordep                                  0.849846         500
 m_sum_g                                 0.650150       28176
 brpre                                   0.352704        2514
 crpa_reader                             0.237818           1
 eddiag                                  0.033186           1
 set_rsgf_all                            0.022733        3515
 set_dd_magatom                          0.019523        3514
 potlok_metagga                          0.017868        3015
 vectorpot                               0.014662        2515
 choleski                                0.013256         501
 set_kineden                             0.012219        2014
 rotate_active_occupied_orbital          0.003954         500
 redis_pw_over_bands                     0.003756         502
 hamilt_local                            0.001363          29
 brgrid                                  0.000784           1
 lprj_proall                             0.000008           1
 shift_bands_between_low_high            0.000005           1
 ---------------------------------------------------------------
  summed up times    91156.7044370174     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                          91156.704437           1
 elmin                               81974.839282         500
 eddav                               75896.359736        2518
 orth1                               12044.028265      702379
 hamiltmu                             6675.386211      258467
 M_sumb_d                             6175.727869     3037975
 fft3d                                5698.191839      833372
 fftwav_mpi                           5169.774617      574876
 fftwav                               5157.781430      574876
 lincom_distri                        4817.874145        3020
 raccmu_                              4068.413707      258467
 racc0                                3966.062856      258467
 M_alltoall_d                         3826.294485     2027610
 lincom_slice                         3694.998608       24160
 bg_pdssyex_zheevx                    3518.540176        2519
 redis_pw                             2899.175858      709434
 lincom                               2480.703401         998
 w1_projall                           2423.543775      185445
 rpro1                                2419.351663      185445
 orth1_nosubindex                     2069.077853       77038
 fft3d_mpi                            2060.355275      310220
 kinhamil                             1940.018299      258496
 fftext_mpi                           1856.096239      258496
 force_and_stress                     1578.302515         500
 orthch                               1458.656509         501
 crrexp_mul_work_add                  1317.260638    66167552
 redis_proj                           1313.961899      895866
 m_sum_g                              1205.925160       28176
 rpro_isp                             1095.416393        2001
 fornlr                               1031.089569         500
 set_charge                           1015.231155        2514
 crrexp_mul_wave                      1014.763643    62329344
 soft_charge                           861.626136        2514
 bg_change_diagonale                   780.857165     4673409
 vhamil                                636.069439      258496
 rpromu                                594.627133       16008
 orth1_distri                          495.324890        4016
 pdssyex_zheevx                        473.452068         499
 overl                                 413.945050      444914
 set_dd_paw                            287.667509        3515
 potlok                                281.701780        3015
 w1_copy                               241.308343      775401
 choleski                              234.512398         501
 bg_ppotrf_trtri                       234.499142         501
 fftbas_plan_mpi                       192.194781       51724
 rspher_all                            190.251875        2001
 M_bcast_z                             178.033272      260323
 setdij_                               158.230407        6516
 phaser                                147.463280        4519
 forhar                                137.097872        1000
 eccp                                  127.689585       73022
 m_alltoallv_z                          98.294111       57253
 overl1                                 87.173055      258467
 pw_charge                              79.149056       72906
 brmix                                  71.807411        2514
 map_backward                           70.485381       53236
 forloc                                 68.692418         500
 broyd                                  59.697648        2514
 map_forward                            58.089673       50212
 apply_precond                          57.045650      185445
 fordep                                 49.273820         500
 recon_slice                            45.542318       24160
 dfftw_execute                          40.809059      155172
 depsum                                 36.735942        2514
 M_bcast_d                              34.332422      265482
 setup_precond                          21.466955       73022
 map_scatter                            14.411477       57253
 map_gather                             12.184792       57253
 brget                                  10.869305      466169
 distri_slice_herm                      10.164011       77038
 setg0                                   8.041886        3014
 chggra                                  7.201589         500
 densta                                  7.182589        2520
 ggaall_grid                             6.006259        3515
 eddiag                                  5.495171           1
 brsav                                   2.782655      126618
 truncate_high_frequency_w1              1.999278      331489
 brpre                                   0.352704        2514
 hamilt_local                            0.286354          29
 crpa_reader                             0.237818           1
 set_rsgf_all                            0.022733        3515
 set_dd_magatom                          0.019523        3514
 potlok_metagga                          0.017868        3015
 vectorpot                               0.014662        2515
 set_kineden                             0.012219        2014
 rotate_active_occupied_orbital          0.003954         500
 redis_pw_over_bands                     0.003756         502
 brgrid                                  0.000784           1
 lprj_proall                             0.000008           1
 shift_bands_between_low_high            0.000005           1
 ---------------------------------------------------------------
 
Profiling took 678.010183937.091933  0.006603  0.004487 seconds
Profiling took 654.831188 seconds
