vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex                        
  
 MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
  svn 13539
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2022.01.24  14:43:17
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE F 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE F 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    14.049    0.15E-03    0.22E-03    0.24E-06
   0      8    10.150     8.945    0.21E-03    0.31E-03    0.30E-06
   1      8    10.150     7.086    0.42E-03    0.48E-03    0.23E-06
   1      8    10.150     6.747    0.37E-03    0.43E-03    0.21E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE F 08Apr2002                   :
 energy of atom  3       EATOM= -659.6475
 kinetic energy error for atom=    0.1978 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.999  0.250  0.649-  61 1.77 144 1.77  79 1.84 158 1.84 154 1.92  75 1.93
   2  0.167  1.000  0.353-  82 1.77  63 1.77  80 1.86  97 1.86  93 1.92  76 1.92
   3  0.000  0.250  0.563-  75 1.76 154 1.77  65 1.81 148 1.81  71 1.81 150 1.81
   4  0.167  1.000  0.438-  76 1.77  93 1.77  86 1.80  67 1.80  89 1.81  72 1.81
   5  1.000  0.250  0.481- 150 1.76  71 1.76  67 1.79 146 1.79 152 1.81  69 1.81
   6  0.167  1.000  0.520-  72 1.76  89 1.77  85 1.79  68 1.79  90 1.81  71 1.81
   7  1.000  0.250  0.401- 146 1.74  67 1.74 156 1.80  73 1.80 142 1.85  63 1.85   9 2.56
   8  0.166  0.001  0.600-  68 1.74  85 1.74  75 1.79  94 1.80  81 1.84  64 1.85  10 2.56
   9  1.000  0.250  0.325- 160 1.66  77 1.66  63 1.67 142 1.67   7 2.56
  10  0.166  0.001  0.677-  98 1.66  79 1.66  64 1.68  81 1.68   8 2.56
  11  0.000  0.749  0.649- 164 1.77  81 1.77 178 1.84  99 1.84  95 1.92 174 1.93
  12  0.167  0.500  0.353-  62 1.77  83 1.77  77 1.86 100 1.86  73 1.92  96 1.92
  13  1.000  0.750  0.563- 174 1.76  95 1.77 168 1.81  85 1.81 170 1.81  91 1.81
  14  0.167  0.500  0.438-  96 1.77  73 1.77  66 1.80  87 1.80  69 1.81  92 1.81
  15  1.000  0.750  0.481-  91 1.76 170 1.76 166 1.79  87 1.79 172 1.81  89 1.81
  16  0.167  0.500  0.520-  92 1.77  69 1.77  65 1.79  88 1.79  70 1.81  91 1.81
  17  1.000  0.750  0.401-  87 1.74 166 1.74  93 1.80 176 1.80 162 1.85  83 1.85  19 2.56
  18  0.166  0.500  0.600-  65 1.74  88 1.74  74 1.80  95 1.80  84 1.84  61 1.85  20 2.56
  19  1.000  0.750  0.325-  97 1.66 180 1.66  83 1.67 162 1.67  17 2.56
  20  0.166  0.500  0.677-  78 1.66  99 1.66  61 1.68  84 1.68  18 2.56
  21  0.333  0.250  0.649- 101 1.75  64 1.76 119 1.85  78 1.85 115 1.93  74 1.93
  22  0.500  1.000  0.353- 103 1.77 122 1.77 120 1.86 137 1.86 116 1.92 133 1.92
  23  0.334  0.251  0.564- 115 1.77  74 1.77 105 1.80  68 1.81  70 1.81 111 1.81
  24  0.500  1.000  0.438- 116 1.77 133 1.77 126 1.80 107 1.80 112 1.81 129 1.81
  25  0.333  0.250  0.482- 111 1.76  70 1.76 107 1.79  66 1.79 109 1.81  72 1.81
  26  0.500  1.000  0.520- 129 1.76 112 1.77 125 1.79 108 1.79 130 1.81 111 1.81
  27  0.333  0.250  0.402-  66 1.74 107 1.74 113 1.80  76 1.80 103 1.85  62 1.85  29 2.56
  28  0.500  1.000  0.600- 108 1.74 125 1.74 134 1.80 115 1.80 121 1.84 104 1.84  30 2.56
  29  0.333  0.250  0.325- 117 1.66  80 1.67  62 1.67 103 1.67  27 2.56
  30  0.500  1.000  0.677- 119 1.66 138 1.66 121 1.68 104 1.68  28 2.56
  31  0.332  0.752  0.648- 121 1.77  84 1.77  98 1.86 139 1.87  94 1.89 135 1.92
  32  0.500  0.500  0.353- 123 1.77 102 1.77 140 1.86 117 1.86 136 1.92 113 1.92
  33  0.333  0.750  0.563-  94 1.77 135 1.77  88 1.80 125 1.80 131 1.80  90 1.81
  34  0.500  0.500  0.438- 136 1.77 113 1.77 127 1.80 106 1.80 132 1.81 109 1.81
  35  0.333  0.750  0.481-  90 1.76 131 1.77 127 1.79  86 1.79 129 1.81  92 1.81
  36  0.500  0.500  0.521- 109 1.77 132 1.77 105 1.79 128 1.79 110 1.81 131 1.81
  37  0.333  0.750  0.401-  86 1.74 127 1.74  96 1.80 133 1.80 123 1.85  82 1.85  39 2.56
  38  0.500  0.500  0.601- 128 1.74 105 1.75 114 1.79 135 1.79 124 1.86 101 1.86  40 2.53
  39  0.333  0.750  0.325- 137 1.66 100 1.66  82 1.67 123 1.67  37 2.56
  40  0.500  0.500  0.677- 124 1.64 101 1.65 118 1.67 139 1.67  38 2.53
  41  0.668  0.247  0.648- 104 1.77 141 1.77 159 1.86 118 1.87 155 1.89 114 1.92
  42  0.833  1.000  0.353- 143 1.77 162 1.77 177 1.86 160 1.86 156 1.92 173 1.92
  43  0.666  0.250  0.563- 155 1.77 114 1.77 145 1.80 108 1.80 110 1.80 151 1.81
  44  0.833  1.000  0.438- 173 1.77 156 1.77 147 1.80 166 1.80 152 1.81 169 1.81
  45  0.667  0.250  0.481- 151 1.76 110 1.77 106 1.79 147 1.79 112 1.81 149 1.81
  46  0.833  1.000  0.520- 169 1.76 152 1.77 148 1.79 165 1.79 151 1.81 170 1.81
  47  0.667  0.250  0.401- 147 1.74 106 1.74 153 1.80 116 1.80 102 1.85 143 1.85  49 2.56
  48  0.833  0.999  0.600- 165 1.74 148 1.74 174 1.79 155 1.80 144 1.84 161 1.85  50 2.56
  49  0.667  0.250  0.325- 120 1.66 157 1.67 143 1.67 102 1.67  47 2.56
  50  0.834  0.998  0.677- 159 1.66 178 1.66 161 1.68 144 1.68  48 2.56
  51  0.666  0.749  0.649- 124 1.75 161 1.77 138 1.85 179 1.85 134 1.93 175 1.93
  52  0.833  0.500  0.353- 163 1.77 142 1.77 157 1.86 180 1.86 176 1.92 153 1.92
  53  0.666  0.749  0.564- 134 1.77 175 1.77 128 1.80 165 1.81 171 1.81 130 1.81
  54  0.833  0.500  0.438- 153 1.77 176 1.77 167 1.80 146 1.80 172 1.81 149 1.81
  55  0.666  0.750  0.482- 130 1.76 171 1.76 126 1.79 167 1.79 132 1.81 169 1.81
  56  0.833  0.500  0.520- 149 1.76 172 1.77 168 1.79 145 1.79 171 1.81 150 1.81
  57  0.667  0.750  0.402- 167 1.74 126 1.74 136 1.80 173 1.80 122 1.85 163 1.85  59 2.56
  58  0.833  0.500  0.600- 168 1.74 145 1.74 175 1.80 154 1.80 141 1.84 164 1.84  60 2.56
  59  0.667  0.750  0.325- 140 1.66 177 1.67 163 1.67 122 1.67  57 2.56
  60  0.833  0.499  0.677- 179 1.66 158 1.66 164 1.68 141 1.68  58 2.56
  61  0.098  0.398  0.642-  20 1.68   1 1.77  18 1.85
  62  0.265  0.352  0.360-  29 1.67  12 1.77  27 1.85
  63  0.068  0.148  0.360-   9 1.67   2 1.77   7 1.85
  64  0.234  0.103  0.642-  10 1.68  21 1.76   8 1.85
  65  0.102  0.402  0.561-  18 1.74  16 1.79   3 1.81
  66  0.268  0.347  0.440-  27 1.74  25 1.79  14 1.80
  67  0.065  0.152  0.440-   7 1.74   5 1.79   4 1.80
  68  0.232  0.098  0.561-   8 1.74   6 1.79  23 1.81
  69  0.102  0.403  0.480-  16 1.77  14 1.81   5 1.81
  70  0.269  0.347  0.522-  25 1.76  16 1.81  23 1.81
  71  0.065  0.153  0.521-   5 1.76   6 1.81   3 1.81
  72  0.232  0.097  0.480-   6 1.76   4 1.81  25 1.81
  73  0.101  0.402  0.398-  14 1.77   7 1.80  12 1.92
  74  0.268  0.349  0.603-  23 1.77  18 1.80  21 1.93
  75  0.066  0.152  0.603-   3 1.76   8 1.79   1 1.93
  76  0.232  0.098  0.398-   4 1.77  27 1.80   2 1.92
  77  0.091  0.387  0.314-   9 1.66  12 1.86
  78  0.258  0.363  0.688-  20 1.66  21 1.85
  79  0.074  0.138  0.687-  10 1.66   1 1.84
  80  0.242  0.112  0.314-  29 1.67   2 1.86
  81  0.098  0.899  0.642-  10 1.68  11 1.77   8 1.84
  82  0.265  0.852  0.360-  39 1.67   2 1.77  37 1.85
  83  0.068  0.648  0.360-  19 1.67  12 1.77  17 1.85
  84  0.234  0.603  0.642-  20 1.68  31 1.77  18 1.84
  85  0.102  0.902  0.561-   8 1.74   6 1.79  13 1.81
  86  0.268  0.847  0.440-  37 1.74  35 1.79   4 1.80
  87  0.065  0.652  0.440-  17 1.74  15 1.79  14 1.80
  88  0.232  0.598  0.561-  18 1.74  16 1.79  33 1.80
  89  0.102  0.903  0.480-   6 1.77   4 1.81  15 1.81
  90  0.269  0.847  0.521-  35 1.76   6 1.81  33 1.81
  91  0.065  0.653  0.521-  15 1.76  16 1.81  13 1.81
  92  0.232  0.597  0.480-  16 1.77  35 1.81  14 1.81
  93  0.101  0.902  0.398-   4 1.77  17 1.80   2 1.92
  94  0.268  0.849  0.603-  33 1.77   8 1.80  31 1.89
  95  0.065  0.652  0.603-  13 1.77  18 1.80  11 1.92
  96  0.232  0.598  0.398-  14 1.77  37 1.80  12 1.92
  97  0.091  0.887  0.314-  19 1.66   2 1.86
  98  0.257  0.864  0.688-  10 1.66  31 1.86
  99  0.075  0.637  0.688-  20 1.66  11 1.84
 100  0.242  0.612  0.314-  39 1.66  12 1.86
 101  0.432  0.398  0.643-  40 1.65  21 1.75  38 1.86
 102  0.599  0.352  0.360-  49 1.67  32 1.77  47 1.85
 103  0.401  0.148  0.360-  29 1.67  22 1.77  27 1.85
 104  0.569  0.100  0.642-  30 1.68  41 1.77  28 1.84
 105  0.435  0.403  0.562-  38 1.75  36 1.79  23 1.80
 106  0.601  0.347  0.440-  47 1.74  45 1.79  34 1.80
 107  0.398  0.152  0.440-  27 1.74  25 1.79  24 1.80
 108  0.565  0.097  0.561-  28 1.74  26 1.79  43 1.80
 109  0.435  0.403  0.480-  36 1.77  25 1.81  34 1.81
 110  0.602  0.347  0.522-  45 1.77  43 1.80  36 1.81
 111  0.398  0.153  0.522-  25 1.76  26 1.81  23 1.81
 112  0.565  0.097  0.480-  26 1.77  45 1.81  24 1.81
 113  0.434  0.402  0.398-  34 1.77  27 1.80  32 1.92
 114  0.601  0.348  0.603-  43 1.77  38 1.79  41 1.92
 115  0.399  0.153  0.603-  23 1.77  28 1.80  21 1.93
 116  0.566  0.098  0.398-  24 1.77  47 1.80  22 1.92
 117  0.425  0.387  0.314-  29 1.66  32 1.86
 118  0.592  0.362  0.687-  40 1.67  41 1.87
 119  0.409  0.137  0.688-  30 1.66  21 1.85
 120  0.575  0.112  0.314-  49 1.66  22 1.86
 121  0.431  0.899  0.642-  30 1.68  31 1.77  28 1.84
 122  0.599  0.852  0.360-  59 1.67  22 1.77  57 1.85
 123  0.401  0.648  0.360-  39 1.67  32 1.77  37 1.85
 124  0.568  0.602  0.643-  40 1.64  51 1.75  38 1.86
 125  0.435  0.903  0.561-  28 1.74  26 1.79  33 1.80
 126  0.601  0.847  0.440-  57 1.74  55 1.79  24 1.80
 127  0.398  0.652  0.440-  37 1.74  35 1.79  34 1.80
 128  0.565  0.597  0.562-  38 1.74  36 1.79  53 1.80
 129  0.435  0.903  0.480-  26 1.76  35 1.81  24 1.81
 130  0.601  0.846  0.522-  55 1.76  26 1.81  53 1.81
 131  0.398  0.653  0.522-  35 1.77  33 1.80  36 1.81
 132  0.565  0.597  0.480-  36 1.77  55 1.81  34 1.81
 133  0.434  0.902  0.398-  24 1.77  37 1.80  22 1.92
 134  0.600  0.846  0.603-  53 1.77  28 1.80  51 1.93
 135  0.399  0.652  0.603-  33 1.77  38 1.79  31 1.92
 136  0.566  0.598  0.398-  34 1.77  57 1.80  32 1.92
 137  0.425  0.887  0.314-  39 1.66  22 1.86
 138  0.591  0.862  0.688-  30 1.66  51 1.85
 139  0.408  0.638  0.687-  40 1.67  31 1.87
 140  0.575  0.612  0.314-  59 1.66  32 1.86
 141  0.766  0.397  0.642-  60 1.68  41 1.77  58 1.84
 142  0.932  0.352  0.360-   9 1.67  52 1.77   7 1.85
 143  0.735  0.148  0.360-  49 1.67  42 1.77  47 1.85
 144  0.901  0.101  0.642-  50 1.68   1 1.77  48 1.84
 145  0.768  0.402  0.561-  58 1.74  56 1.79  43 1.80
 146  0.935  0.347  0.440-   7 1.74   5 1.79  54 1.80
 147  0.732  0.152  0.440-  47 1.74  45 1.79  44 1.80
 148  0.898  0.097  0.561-  48 1.74  46 1.79   3 1.81
 149  0.768  0.402  0.480-  56 1.76  45 1.81  54 1.81
 150  0.935  0.347  0.521-   5 1.76  56 1.81   3 1.81
 151  0.731  0.153  0.521-  45 1.76  46 1.81  43 1.81
 152  0.898  0.097  0.480-  46 1.77  44 1.81   5 1.81
 153  0.768  0.401  0.398-  54 1.77  47 1.80  52 1.92
 154  0.935  0.348  0.603-   3 1.77  58 1.80   1 1.92
 155  0.732  0.151  0.603-  43 1.77  48 1.80  41 1.89
 156  0.899  0.098  0.398-  44 1.77   7 1.80  42 1.92
 157  0.758  0.387  0.314-  49 1.67  52 1.86
 158  0.925  0.362  0.688-  60 1.66   1 1.84
 159  0.743  0.135  0.688-  50 1.66  41 1.86
 160  0.909  0.112  0.314-   9 1.66  42 1.86
 161  0.765  0.896  0.642-  50 1.68  51 1.77  48 1.85
 162  0.932  0.852  0.360-  19 1.67  42 1.77  17 1.85
 163  0.735  0.648  0.360-  59 1.67  52 1.77  57 1.85
 164  0.901  0.602  0.642-  60 1.68  11 1.77  58 1.84
 165  0.768  0.902  0.561-  48 1.74  46 1.79  53 1.81
 166  0.935  0.847  0.440-  17 1.74  15 1.79  44 1.80
 167  0.732  0.652  0.440-  57 1.74  55 1.79  54 1.80
 168  0.898  0.597  0.561-  58 1.74  56 1.79  13 1.81
 169  0.768  0.903  0.480-  46 1.76  44 1.81  55 1.81
 170  0.935  0.847  0.521-  15 1.76  46 1.81  13 1.81
 171  0.731  0.652  0.522-  55 1.76  56 1.81  53 1.81
 172  0.898  0.597  0.480-  56 1.77  54 1.81  15 1.81
 173  0.768  0.901  0.398-  44 1.77  57 1.80  42 1.92
 174  0.934  0.848  0.603-  13 1.76  48 1.79  11 1.93
 175  0.732  0.650  0.603-  53 1.77  58 1.80  51 1.93
 176  0.899  0.598  0.398-  54 1.77  17 1.80  52 1.92
 177  0.758  0.887  0.314-  59 1.67  42 1.86
 178  0.926  0.861  0.687-  50 1.66  11 1.84
 179  0.742  0.636  0.688-  60 1.66  51 1.85
 180  0.909  0.612  0.314-  19 1.66  52 1.86
 181  0.484  0.464  0.835-
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     8.3614800000
 B/A-ratio  =     1.5000000000
 C/A-ratio  =     3.9933301282
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -8.3614800000,   0.0000000000)
 A2 = ( -12.5422200000,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -33.3901500000)


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 :    3501.6758

  direct lattice vectors                    reciprocal lattice vectors
    12.542220000  0.000000000  0.000000000     0.079730702  0.000000000  0.000000000
     0.000000000  8.361480000  0.000000000     0.000000000  0.119596052  0.000000000
     0.000000000  0.000000000 33.390150000     0.000000000  0.000000000  0.029948952

  length of vectors
    12.542220000  8.361480000 33.390150000     0.079730702  0.119596052  0.029948952

  position of ions in fractional coordinates (direct lattice)
     0.999495500  0.250196490  0.649085720
     0.166656380  0.999789490  0.352501210
     0.000066870  0.249627240  0.563236700
     0.166669110  0.999831480  0.438269120
     0.999914660  0.249757310  0.481384290
     0.166782430  0.999939370  0.520109230
     0.999933240  0.249806790  0.401463560
     0.166397620  0.000668280  0.600007050
     0.999962370  0.249798680  0.324788310
     0.165619870  0.001439800  0.676603140
     0.000330550  0.749390900  0.649077450
     0.166644350  0.499759640  0.352502360
     0.999757450  0.749963630  0.563233870
     0.166663030  0.499772630  0.438263200
     0.999904900  0.749804500  0.481381610
     0.166639530  0.499891460  0.520096100
     0.999946730  0.749816770  0.401462990
     0.166452850  0.499997900  0.600012980
     0.999962110  0.749807560  0.324786500
     0.166415720  0.500134320  0.676609010
     0.333360340  0.250004970  0.649472800
     0.499951970  0.999793470  0.352538740
     0.333541110  0.250725100  0.563524740
     0.499935250  0.999784100  0.438314710
     0.333467830  0.250001250  0.481515830
     0.499924410  0.999777320  0.520156380
     0.333319050  0.249837900  0.401520820
     0.499925720  0.999816950  0.600110130
     0.333323790  0.249830900  0.324843950
     0.499933590  0.999779510  0.676675090
     0.331592960  0.752385420  0.648477330
     0.499954020  0.499809970  0.352617430
     0.333451400  0.749653250  0.563200210
     0.499930450  0.499809740  0.438477200
     0.333349030  0.749831010  0.481410110
     0.499901040  0.499758570  0.520630050
     0.333286030  0.749771680  0.401482660
     0.499985950  0.499916220  0.601086440
     0.333322670  0.749769800  0.324832930
     0.499896310  0.499784390  0.676866800
     0.668260320  0.247351880  0.648491720
     0.833270060  0.999798430  0.352505130
     0.666413710  0.249970120  0.563210080
     0.833199590  0.999788200  0.438273650
     0.666504710  0.249759600  0.481415020
     0.833041450  0.999654280  0.520116980
     0.666583540  0.249823120  0.401485470
     0.833383320  0.998906360  0.600024610
     0.666586360  0.249782490  0.324842230
     0.834165710  0.998094070  0.676594900
     0.666242250  0.749167150  0.649499300
     0.833279130  0.499823730  0.352508920
     0.666249330  0.748874130  0.563558610
     0.833193120  0.499841870  0.438267480
     0.666375340  0.749582830  0.481526520
     0.833184180  0.499725120  0.520096130
     0.666565240  0.749751110  0.401523720
     0.833373700  0.499592330  0.600018120
     0.666584680  0.749731900  0.324852470
     0.833462000  0.499479760  0.676605490
     0.098485270  0.397725170  0.641794300
     0.265206170  0.351725880  0.359565290
     0.068121660  0.147949720  0.359531930
     0.234295980  0.103309040  0.641890040
     0.101665230  0.402368610  0.561013620
     0.268242870  0.347325480  0.440425550
     0.065090700  0.152408510  0.440358800
     0.231929750  0.097723180  0.561103230
     0.101791320  0.402719340  0.479976110
     0.268578990  0.347312690  0.521521730
     0.064901040  0.152715940  0.521380280
     0.231612980  0.097085540  0.480021530
     0.101022540  0.401523740  0.398247870
     0.268140650  0.349400100  0.603363330
     0.065672750  0.151643960  0.603005840
     0.232304690  0.098156400  0.398276330
     0.091412270  0.387279780  0.313793990
     0.257948110  0.363427440  0.687764370
     0.073769140  0.138184880  0.687414810
     0.241875750  0.112370400  0.313804960
     0.098365760  0.898625470  0.641608390
     0.265195560  0.851702470  0.359545280
     0.068110430  0.647941100  0.359531080
     0.233578530  0.603045160  0.641555390
     0.101645050  0.902488710  0.560994490
     0.268210650  0.847288230  0.440385300
     0.065060400  0.652383530  0.440357100
     0.231612380  0.597828150  0.561024610
     0.101795770  0.902749060  0.479976960
     0.268530090  0.847010780  0.521442180
     0.064723360  0.652724910  0.521390440
     0.231519490  0.597102290  0.480000150
     0.101017400  0.901552550  0.398246930
     0.267594890  0.848506080  0.603132770
     0.065266550  0.651548380  0.603039580
     0.232285760  0.598131370  0.398273000
     0.091405840  0.887283390  0.313794780
     0.256937810  0.864315560  0.687574620
     0.074899200  0.637232970  0.687501030
     0.241875020  0.612318960  0.313807550
     0.431565380  0.397533040  0.643444640
     0.598560060  0.351682870  0.359609620
     0.401358830  0.147875080  0.359583660
     0.568795330  0.100326910  0.641647320
     0.434946810  0.402810680  0.561735110
     0.601412970  0.347191740  0.440440760
     0.398499490  0.152457770  0.440438280
     0.565265970  0.096958900  0.561135450
     0.435070480  0.402819400  0.480232330
     0.601539430  0.346861170  0.521535890
     0.398403600  0.153134880  0.521565250
     0.564863280  0.096831190  0.480048230
     0.434296550  0.401553860  0.398353510
     0.600921820  0.348025550  0.603417720
     0.399373610  0.153120280  0.603393080
     0.565605150  0.098037490  0.398290860
     0.424846800  0.387232050  0.313873030
     0.592270130  0.361770840  0.687234590
     0.408840710  0.137287790  0.687740180
     0.575072200  0.112404640  0.313846370
     0.431052560  0.899424990  0.641619050
     0.598532170  0.851690160  0.359584920
     0.401334740  0.647878860  0.359605210
     0.568043370  0.601804040  0.643438600
     0.434581350  0.902667510  0.561130460
     0.601370220  0.847136620  0.440440630
     0.398451350  0.652405880  0.440440830
     0.564859990  0.596772340  0.561730380
     0.434983760  0.902764230  0.480047090
     0.601434400  0.846471000  0.521572140
     0.398309480  0.652743560  0.521533280
     0.564764630  0.596767010  0.480235840
     0.434269610  0.901525890  0.398288290
     0.600392740  0.846436730  0.603415270
     0.398900800  0.651585490  0.603411050
     0.565575150  0.598024380  0.398355280
     0.424833900  0.887159980  0.313838410
     0.591008230  0.862268590  0.687766450
     0.407791360  0.638332940  0.687232470
     0.575057560  0.612333640  0.313879150
     0.766366540  0.396510840  0.641545810
     0.931818760  0.351667620  0.359533190
     0.734708790  0.147869810  0.359555100
     0.901450710  0.100967780  0.641618060
     0.768230930  0.401775690  0.561027260
     0.934803760  0.347243800  0.440358770
     0.731656860  0.152309830  0.440387990
     0.898186410  0.097087510  0.561001640
     0.768327320  0.402496970  0.480001570
     0.935109230  0.346900310  0.521392230
     0.731319480  0.152585310  0.521446990
     0.898048260  0.096842220  0.479981260
     0.767608250  0.401450310  0.398276000
     0.934598200  0.348054120  0.603039760
     0.732243510  0.151122250  0.603137380
     0.898878950  0.098054370  0.398249200
     0.758033970  0.387262080  0.313820600
     0.924954570  0.362421120  0.687522440
     0.742904630  0.135323080  0.687592960
     0.908516050  0.112328380  0.313800580
     0.765452370  0.896215290  0.641899690
     0.931811060  0.851662440  0.359533350
     0.734694940  0.647852450  0.359572660
     0.901366560  0.601852790  0.641790560
     0.767885940  0.901840750  0.561117970
     0.934781930  0.847220590  0.440359180
     0.731615610  0.652270610  0.440429480
     0.898158820  0.597268340  0.561019910
     0.768240850  0.902510470  0.480026740
     0.934934700  0.846890520  0.521380810
     0.731222190  0.652255300  0.521534680
     0.898046360  0.596898700  0.479979700
     0.767590950  0.901427870  0.398280060
     0.934171780  0.847945520  0.603009930
     0.731596170  0.650087950  0.603389360
     0.898866520  0.598076940  0.398248830
     0.758032420  0.887217690  0.313815030
     0.926032310  0.861382120  0.687413600
     0.741955580  0.636164400  0.687780220
     0.908508660  0.612330910  0.313803250
     0.483946940  0.464126010  0.835357670

  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

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

 
 
 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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.039865  0.000000  0.000000      1.000000
  0.000000  0.059798  0.000000      1.000000
  0.039865  0.059798  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    580
   number of dos      NEDOS =    301   number of ions     NIONS =    181
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 451584
   max r-space proj   IRMAX =   1471   max aug-charges    IRDMAX=   4511
   dimension x,y,z NGX =    64 NGY =   42 NGZ =  168
   dimension x,y,z NGXF=   128 NGYF=   84 NGZF=  336
   support grid    NGXF=   128 NGYF=   84 NGZF=  336
   ions per type =              60 120   1
   NGX,Y,Z   is equivalent  to a cutoff of   8.48,  8.35,  8.36 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.97, 16.70, 16.73 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    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  =  400.0 eV  29.40 Ry    5.42 a.u.  20.45 13.64 54.45*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  613.6 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.359E-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 =  28.09 16.00 19.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  7.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.72
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     967.0000    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= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.43E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.35       130.56
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.066085  2.014608 15.463517  1.136536
  Thomas-Fermi vector in A             =   2.201657
 
 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=      1    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



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


 Static calculation
 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           96
 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  :      400.00
  volume of cell :     3501.68
      direct lattice vectors                 reciprocal lattice vectors
    12.542220000  0.000000000  0.000000000     0.079730702  0.000000000  0.000000000
     0.000000000  8.361480000  0.000000000     0.000000000  0.119596052  0.000000000
     0.000000000  0.000000000 33.390150000     0.000000000  0.000000000  0.029948952

  length of vectors
    12.542220000  8.361480000 33.390150000     0.079730702  0.119596052  0.029948952


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.03986535  0.00000000  0.00000000       0.250
   0.00000000  0.05979803  0.00000000       0.250
   0.03986535  0.05979803  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.99949550  0.25019649  0.64908572
   0.16665638  0.99978949  0.35250121
   0.00006687  0.24962724  0.56323670
   0.16666911  0.99983148  0.43826912
   0.99991466  0.24975731  0.48138429
   0.16678243  0.99993937  0.52010923
   0.99993324  0.24980679  0.40146356
   0.16639762  0.00066828  0.60000705
   0.99996237  0.24979868  0.32478831
   0.16561987  0.00143980  0.67660314
   0.00033055  0.74939090  0.64907745
   0.16664435  0.49975964  0.35250236
   0.99975745  0.74996363  0.56323387
   0.16666303  0.49977263  0.43826320
   0.99990490  0.74980450  0.48138161
   0.16663953  0.49989146  0.52009610
   0.99994673  0.74981677  0.40146299
   0.16645285  0.49999790  0.60001298
   0.99996211  0.74980756  0.32478650
   0.16641572  0.50013432  0.67660901
   0.33336034  0.25000497  0.64947280
   0.49995197  0.99979347  0.35253874
   0.33354111  0.25072510  0.56352474
   0.49993525  0.99978410  0.43831471
   0.33346783  0.25000125  0.48151583
   0.49992441  0.99977732  0.52015638
   0.33331905  0.24983790  0.40152082
   0.49992572  0.99981695  0.60011013
   0.33332379  0.24983090  0.32484395
   0.49993359  0.99977951  0.67667509
   0.33159296  0.75238542  0.64847733
   0.49995402  0.49980997  0.35261743
   0.33345140  0.74965325  0.56320021
   0.49993045  0.49980974  0.43847720
   0.33334903  0.74983101  0.48141011
   0.49990104  0.49975857  0.52063005
   0.33328603  0.74977168  0.40148266
   0.49998595  0.49991622  0.60108644
   0.33332267  0.74976980  0.32483293
   0.49989631  0.49978439  0.67686680
   0.66826032  0.24735188  0.64849172
   0.83327006  0.99979843  0.35250513
   0.66641371  0.24997012  0.56321008
   0.83319959  0.99978820  0.43827365
   0.66650471  0.24975960  0.48141502
   0.83304145  0.99965428  0.52011698
   0.66658354  0.24982312  0.40148547
   0.83338332  0.99890636  0.60002461
   0.66658636  0.24978249  0.32484223
   0.83416571  0.99809407  0.67659490
   0.66624225  0.74916715  0.64949930
   0.83327913  0.49982373  0.35250892
   0.66624933  0.74887413  0.56355861
   0.83319312  0.49984187  0.43826748
   0.66637534  0.74958283  0.48152652
   0.83318418  0.49972512  0.52009613
   0.66656524  0.74975111  0.40152372
   0.83337370  0.49959233  0.60001812
   0.66658468  0.74973190  0.32485247
   0.83346200  0.49947976  0.67660549
   0.09848527  0.39772517  0.64179430
   0.26520617  0.35172588  0.35956529
   0.06812166  0.14794972  0.35953193
   0.23429598  0.10330904  0.64189004
   0.10166523  0.40236861  0.56101362
   0.26824287  0.34732548  0.44042555
   0.06509070  0.15240851  0.44035880
   0.23192975  0.09772318  0.56110323
   0.10179132  0.40271934  0.47997611
   0.26857899  0.34731269  0.52152173
   0.06490104  0.15271594  0.52138028
   0.23161298  0.09708554  0.48002153
   0.10102254  0.40152374  0.39824787
   0.26814065  0.34940010  0.60336333
   0.06567275  0.15164396  0.60300584
   0.23230469  0.09815640  0.39827633
   0.09141227  0.38727978  0.31379399
   0.25794811  0.36342744  0.68776437
   0.07376914  0.13818488  0.68741481
   0.24187575  0.11237040  0.31380496
   0.09836576  0.89862547  0.64160839
   0.26519556  0.85170247  0.35954528
   0.06811043  0.64794110  0.35953108
   0.23357853  0.60304516  0.64155539
   0.10164505  0.90248871  0.56099449
   0.26821065  0.84728823  0.44038530
   0.06506040  0.65238353  0.44035710
   0.23161238  0.59782815  0.56102461
   0.10179577  0.90274906  0.47997696
   0.26853009  0.84701078  0.52144218
   0.06472336  0.65272491  0.52139044
   0.23151949  0.59710229  0.48000015
   0.10101740  0.90155255  0.39824693
   0.26759489  0.84850608  0.60313277
   0.06526655  0.65154838  0.60303958
   0.23228576  0.59813137  0.39827300
   0.09140584  0.88728339  0.31379478
   0.25693781  0.86431556  0.68757462
   0.07489920  0.63723297  0.68750103
   0.24187502  0.61231896  0.31380755
   0.43156538  0.39753304  0.64344464
   0.59856006  0.35168287  0.35960962
   0.40135883  0.14787508  0.35958366
   0.56879533  0.10032691  0.64164732
   0.43494681  0.40281068  0.56173511
   0.60141297  0.34719174  0.44044076
   0.39849949  0.15245777  0.44043828
   0.56526597  0.09695890  0.56113545
   0.43507048  0.40281940  0.48023233
   0.60153943  0.34686117  0.52153589
   0.39840360  0.15313488  0.52156525
   0.56486328  0.09683119  0.48004823
   0.43429655  0.40155386  0.39835351
   0.60092182  0.34802555  0.60341772
   0.39937361  0.15312028  0.60339308
   0.56560515  0.09803749  0.39829086
   0.42484680  0.38723205  0.31387303
   0.59227013  0.36177084  0.68723459
   0.40884071  0.13728779  0.68774018
   0.57507220  0.11240464  0.31384637
   0.43105256  0.89942499  0.64161905
   0.59853217  0.85169016  0.35958492
   0.40133474  0.64787886  0.35960521
   0.56804337  0.60180404  0.64343860
   0.43458135  0.90266751  0.56113046
   0.60137022  0.84713662  0.44044063
   0.39845135  0.65240588  0.44044083
   0.56485999  0.59677234  0.56173038
   0.43498376  0.90276423  0.48004709
   0.60143440  0.84647100  0.52157214
   0.39830948  0.65274356  0.52153328
   0.56476463  0.59676701  0.48023584
   0.43426961  0.90152589  0.39828829
   0.60039274  0.84643673  0.60341527
   0.39890080  0.65158549  0.60341105
   0.56557515  0.59802438  0.39835528
   0.42483390  0.88715998  0.31383841
   0.59100823  0.86226859  0.68776645
   0.40779136  0.63833294  0.68723247
   0.57505756  0.61233364  0.31387915
   0.76636654  0.39651084  0.64154581
   0.93181876  0.35166762  0.35953319
   0.73470879  0.14786981  0.35955510
   0.90145071  0.10096778  0.64161806
   0.76823093  0.40177569  0.56102726
   0.93480376  0.34724380  0.44035877
   0.73165686  0.15230983  0.44038799
   0.89818641  0.09708751  0.56100164
   0.76832732  0.40249697  0.48000157
   0.93510923  0.34690031  0.52139223
   0.73131948  0.15258531  0.52144699
   0.89804826  0.09684222  0.47998126
   0.76760825  0.40145031  0.39827600
   0.93459820  0.34805412  0.60303976
   0.73224351  0.15112225  0.60313738
   0.89887895  0.09805437  0.39824920
   0.75803397  0.38726208  0.31382060
   0.92495457  0.36242112  0.68752244
   0.74290463  0.13532308  0.68759296
   0.90851605  0.11232838  0.31380058
   0.76545237  0.89621529  0.64189969
   0.93181106  0.85166244  0.35953335
   0.73469494  0.64785245  0.35957266
   0.90136656  0.60185279  0.64179056
   0.76788594  0.90184075  0.56111797
   0.93478193  0.84722059  0.44035918
   0.73161561  0.65227061  0.44042948
   0.89815882  0.59726834  0.56101991
   0.76824085  0.90251047  0.48002674
   0.93493470  0.84689052  0.52138081
   0.73122219  0.65225530  0.52153468
   0.89804636  0.59689870  0.47997970
   0.76759095  0.90142787  0.39828006
   0.93417178  0.84794552  0.60300993
   0.73159617  0.65008795  0.60338936
   0.89886652  0.59807694  0.39824883
   0.75803242  0.88721769  0.31381503
   0.92603231  0.86138212  0.68741360
   0.74195558  0.63616440  0.68778022
   0.90850866  0.61233091  0.31380325
   0.48394694  0.46412601  0.83535767
 
 position of ions in cartesian coordinates  (Angst):
  12.53589245  2.09201295 21.67306955
   2.09024098  8.35971982 11.77006828
   0.00083870  2.08725317 18.80655790
   2.09040064  8.36007092 14.63387166
  12.54114965  2.08834075 16.07349365
   2.09182193  8.36097304 17.36652521
  12.54138268  2.08875448 13.40492849
   2.08699556  0.00558781 20.03432540
  12.54174804  2.08868667 10.84473039
   2.07724085  0.01203886 22.59188034
   0.00414583  6.26601702 21.67279342
   2.09009010  4.17873023 11.77010668
  12.53917788  6.27080589 18.80646340
   2.09032439  4.17883885 14.63367399
  12.54102723  6.26947533 16.07340417
   2.09002965  4.17983244 17.36608679
  12.54155188  6.26957793 13.40490946
   2.08768826  4.18072244 20.03452340
  12.54174478  6.26950092 10.84466995
   2.08722257  4.18186311 22.59207634
   4.18107872  2.09041156 21.68599421
   6.27050760  8.35975310 11.77132141
   4.18334598  2.09643291 18.81617560
   6.27029789  8.35967476 14.63539391
   4.18242689  2.09038045 16.07788579
   6.27016193  8.35961807 17.36809955
   4.18056086  2.08901460 13.40684041
   6.27017836  8.35994943 20.03776726
   4.18062031  2.08895607 10.84658822
   6.27027707  8.35963638 22.59428276
   4.15891185  6.29105564 21.65275532
   6.27053331  4.17915107 11.77394888
   4.18222082  6.26821066 18.80533949
   6.27023769  4.17914914 14.64081948
   4.18093687  6.26969699 16.07435578
   6.26986882  4.17872129 17.38391546
   4.18014671  6.26920091 13.40556624
   6.27093378  4.18003948 20.07036639
   4.18060626  6.26918519 10.84622026
   6.26980950  4.17893718 22.60068398
   8.38146795  2.06822780 21.65323580
  10.45105641  8.35979458 11.77019917
   8.35830736  2.09012016 18.80566905
  10.45017256  8.35970904 14.63402291
   8.35944870  2.08835990 16.07451973
  10.44818914  8.35858927 17.36678398
   8.36043741  2.08889102 13.40566007
  10.45247694  8.35233555 20.03491173
   8.36047278  2.08855129 10.84653079
  10.46228985  8.34554360 22.59160520
   8.35615687  6.26414614 21.68687905
  10.45117017  4.17926612 11.77032572
   8.35624567  6.26169606 18.81730652
  10.45009141  4.17941780 14.63381690
   8.35782612  6.26762184 16.07824273
  10.44997929  4.17844160 17.36608780
   8.36020788  6.26902891 13.40693724
  10.45235629  4.17733128 20.03469503
   8.36045171  6.26886829 10.84687270
  10.45346377  4.17639002 22.59195880
   1.23522392  3.32557105 21.42960795
   3.32627413  2.94094891 12.00593897
   0.85439685  1.23707862 12.00482507
   2.93859173  0.86381647 21.43280472
   1.27510768  3.36439709 18.73232892
   3.36436109  2.90415505 14.70587518
   0.81638188  1.27436071 14.70364639
   2.90891395  0.81711042 18.73532102
   1.27668913  3.36732971 16.02647431
   3.36857678  2.90404811 17.41368879
   0.81400312  1.27693128 17.40896576
   2.90494095  0.81177880 16.02799089
   1.26704692  3.35733272 13.29755612
   3.36307902  2.92150195 20.14639209
   0.82368208  1.26796794 20.13445545
   2.91361653  0.82073278 13.29850640
   1.14651280  3.23823213 10.47762840
   3.23524194  3.03879127 22.96455548
   0.92522878  1.15543011 22.95288362
   3.03365887  0.93958285 10.47799469
   1.23372500  7.51383889 21.42340038
   3.32614106  7.12149317 12.00527083
   0.85425600  5.41774655 12.00479669
   2.92959331  5.04235004 21.42163071
   1.27485458  7.54614130 18.73169017
   3.36395698  7.08458359 14.70453122
   0.81600185  5.45489184 14.70358962
   2.90493342  4.99872812 18.73269588
   1.27674494  7.54831821 16.02650269
   3.36796347  7.08226370 17.41103261
   0.81177462  5.45774628 17.40930500
   2.90376838  4.99265886 16.02727701
   1.26698245  7.53831362 13.29752473
   3.35623398  7.09476662 20.13869366
   0.81858743  5.44790875 20.13558203
   2.91337910  5.00126349 13.29839521
   1.14643215  7.41900232 10.47765477
   3.22257054  7.22695727 22.95821970
   0.93940224  5.32821073 22.95576252
   3.03364971  5.11989274 10.47808117
   5.41278794  3.32396456 21.48471305
   7.50727196  2.94058928 12.00741915
   5.03393074  1.23645452 12.00655234
   7.13395616  0.83888145 21.42470026
   5.45519858  3.36809344 18.75641958
   7.54305378  2.90303679 14.70638304
   4.99806827  1.27477259 14.70630023
   7.08969015  0.81071990 18.73639685
   5.45674968  3.36816636 16.03502953
   7.54463987  2.90027274 17.41416160
   4.99686560  1.28043424 17.41514193
   7.08463953  0.80965206 16.02888241
   5.44704288  3.35758457 13.30108345
   7.53689367  2.91000868 20.14820818
   5.00903168  1.28031216 20.14738545
   7.09394422  0.81973851 13.29899156
   5.32852203  3.23783304 10.48026755
   7.42838227  3.02493964 22.94686605
   5.12777013  1.14792911 22.96374777
   7.21268205  0.93986915 10.47937737
   5.40635604  7.52052407 21.42375632
   7.50692215  7.12139024 12.00659442
   5.03362860  5.41722613 12.00727190
   7.12452492  5.03197244 21.48451137
   5.45061490  7.54763633 18.73623023
   7.54251760  7.08331591 14.70637870
   4.99746449  5.45507872 14.70638538
   7.08459826  4.98989999 18.75626165
   5.45566201  7.54844505 16.02884434
   7.54332256  7.07775034 17.41537199
   4.99568513  5.45790222 17.41407445
   7.08340224  4.98985542 16.03514673
   5.44670499  7.53809070 13.29890575
   7.53025783  7.07746379 20.14812638
   5.00310159  5.44821904 20.14798547
   7.09356796  5.00036889 13.30114255
   5.32836024  7.41797043 10.47911159
   7.41255524  7.20984157 22.96462493
   5.11460895  5.33740811 22.94679526
   7.21249843  5.12001548 10.48047190
   9.61193775  3.31541746 21.42131083
  11.68707589  2.94046177 12.00486714
   9.21487928  1.23641046 12.00559872
  11.30619312  0.84424007 21.42372327
   9.63532133  3.35943940 18.73278437
  11.72451441  2.90347209 14.70364538
   9.17660130  1.27353560 14.70462104
  11.26525156  0.81179527 18.73192891
   9.63653028  3.36547036 16.02732442
  11.72834569  2.90060000 17.40936477
   9.17236981  1.27583902 17.41119321
  11.26351885  0.80974429 16.02664627
   9.62751155  3.35671874 13.29849538
  11.72193624  2.91024756 20.13558804
   9.18395920  1.26360567 20.13884759
  11.27393754  0.81987965 13.29760053
   9.50742882  3.23808414 10.47851691
  11.60098371  3.03037695 22.95647740
   9.31767331  1.13150123 22.95883207
  11.39480817  0.93923150 10.47784844
   9.60047202  7.49368622 21.43312693
  11.68697931  7.12115846 12.00487249
   9.21470557  5.41700530 12.00618505
  11.30513770  5.03238007 21.42948307
   9.63099439  7.54072339 18.73581319
  11.72424062  7.08401802 14.70365907
   9.17608394  5.45394766 14.70600640
  11.26490552  4.99404728 18.73253895
   9.63544575  7.54632324 16.02816485
  11.72615669  7.08125815 17.40898345
   9.17114958  5.45381965 17.41412120
  11.26349502  4.99095654 16.02659418
   9.62729456  7.53727111 13.29863095
  11.71658798  7.09007951 20.13459201
   9.17584012  5.43569739 20.14726124
  11.27378164  5.00080837 13.29758817
   9.50740938  7.41845297 10.47833092
  11.61450096  7.20242937 22.95284322
   9.30577011  5.31927591 22.96508471
  11.39471549  5.11999266 10.47793759
   6.06976899  3.88078035 27.89271790
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   63699
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   63596
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   63560
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   63580

 maximum and minimum number of plane-waves per node :     63699    63560

 maximum number of plane-waves:     63699
 maximum index in each direction: 
   IXMAX=   20   IYMAX=   13   IZMAX=   54
   IXMIN=  -20   IYMIN=  -14   IZMIN=  -54

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    84 to avoid them
 WARNING: aliasing errors must be expected set NGY to    56 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   224 to avoid them

 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  1456908. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      20269. kBytes
   fftplans  :      62710. kBytes
   grid      :     134227. kBytes
   one-center:        556. kBytes
   wavefun   :    1209146. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 41   NGY = 27   NGZ =109
  (NGX  =128   NGY  = 84   NGZ  =336)
  gives a total of 120663 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     967.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1392
 Maximum index for augmentation-charges         2103 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.117
 Maximum number of real-space cells 3x 5x 2
 Maximum number of reciprocal cells 2x 2x 5

    FEWALD:  cpu time    0.0816: real time    0.0815


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


    POTLOK:  cpu time    0.9093: real time    0.9090
    SETDIJ:  cpu time    0.0919: real time    0.0918
     EDDAV:  cpu time   98.1017: real time   98.1072
       DOS:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   99.1086: real time   99.1139

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) : 0.8172919E+04  (-0.4206983E+05)
 number of electron     967.0000000 magnetization 
 augmentation part      967.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -773066.77899130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2923.23609084
  PAW double counting   =     47412.57301429   -46577.91816411
  entropy T*S    EENTRO =        -0.01181025
  eigenvalues    EBANDS =     -1851.39206215
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8172.91889805 eV

  energy without entropy =     8172.93070830  energy(sigma->0) =     8172.92283480


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




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


     EDDAV:  cpu time  115.7454: real time  115.7566
       DOS:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time  115.7491: real time  115.7603

 eigenvalue-minimisations  :  6052
 total energy-change (2. order) :-0.8652288E+04  (-0.8397738E+04)
 number of electron     967.0000000 magnetization 
 augmentation part      967.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -773066.77899130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2923.23609084
  PAW double counting   =     47412.57301429   -46577.91816411
  entropy T*S    EENTRO =        -0.00941485
  eigenvalues    EBANDS =    -10503.68205087
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.36869527 eV

  energy without entropy =     -479.35928042  energy(sigma->0) =     -479.36555699


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




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


     EDDAV:  cpu time  104.7254: real time  104.7490
       DOS:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time  104.7312: real time  104.7548

 eigenvalue-minimisations  :  5336
 total energy-change (2. order) :-0.1005277E+04  (-0.9987971E+03)
 number of electron     967.0000000 magnetization 
 augmentation part      967.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -773066.77899130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2923.23609084
  PAW double counting   =     47412.57301429   -46577.91816411
  entropy T*S    EENTRO =        -0.08089161
  eigenvalues    EBANDS =    -11508.88746637
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1484.64558753 eV

  energy without entropy =    -1484.56469592  energy(sigma->0) =    -1484.61862366


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




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


     EDDAV:  cpu time  104.9553: real time  105.0356
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time  104.9590: real time  105.0393

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) :-0.2508941E+02  (-0.2498762E+02)
 number of electron     967.0000000 magnetization 
 augmentation part      967.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -773066.77899130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2923.23609084
  PAW double counting   =     47412.57301429   -46577.91816411
  entropy T*S    EENTRO =        -0.08182895
  eigenvalues    EBANDS =    -11533.97593535
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1509.73499385 eV

  energy without entropy =    -1509.65316490  energy(sigma->0) =    -1509.70771753


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




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


     EDDAV:  cpu time  105.2645: real time  105.2683
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    1.5181: real time    1.5265
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time  106.8150: real time  106.8272

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) :-0.7720454E+00  (-0.7703101E+00)
 number of electron     966.9999502 magnetization 
 augmentation part       87.0648173 magnetization 

 Broyden mixing:
  rms(total) = 0.93961E+01    rms(broyden)= 0.93898E+01
  rms(prec ) = 0.95787E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -773066.77899130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2923.23609084
  PAW double counting   =     47412.57301429   -46577.91816411
  entropy T*S    EENTRO =        -0.08187174
  eigenvalues    EBANDS =    -11534.74793792
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1510.50703920 eV

  energy without entropy =    -1510.42516746  energy(sigma->0) =    -1510.47974862


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




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


    POTLOK:  cpu time    0.8275: real time    0.8273
    SETDIJ:  cpu time    0.0842: real time    0.0842
     EDDAV:  cpu time  101.1023: real time  101.1030
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    1.6150: real time    1.6241
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time  103.6631: real time  103.6726

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) : 0.1486493E+03  (-0.6323187E+02)
 number of electron     966.9999637 magnetization 
 augmentation part       72.1587734 magnetization 

 Broyden mixing:
  rms(total) = 0.43005E+01    rms(broyden)= 0.42975E+01
  rms(prec ) = 0.43259E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1131
  1.1131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -774950.84362034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3040.58891046
  PAW double counting   =     73727.67291889   -72924.49461279
  entropy T*S    EENTRO =         0.07655948
  eigenvalues    EBANDS =     -9588.06871724
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1361.85774081 eV

  energy without entropy =    -1361.93430029  energy(sigma->0) =    -1361.88326063


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




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


    POTLOK:  cpu time    0.8660: real time    0.8657
    SETDIJ:  cpu time    0.0836: real time    0.0836
     EDDAV:  cpu time  104.3694: real time  104.3602
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    1.5574: real time    1.5594
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time  106.9098: real time  106.9021

 eigenvalue-minimisations  :  5296
 total energy-change (2. order) : 0.1361365E+01  (-0.2835593E+01)
 number of electron     966.9999595 magnetization 
 augmentation part       70.8021036 magnetization 

 Broyden mixing:
  rms(total) = 0.20149E+01    rms(broyden)= 0.20142E+01
  rms(prec ) = 0.20542E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1236
  0.9810  1.2662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775065.19925044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3055.60337549
  PAW double counting   =     99263.32301111   -98459.81752049
  entropy T*S    EENTRO =        -0.08795882
  eigenvalues    EBANDS =     -9487.52885366
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1360.49637608 eV

  energy without entropy =    -1360.40841727  energy(sigma->0) =    -1360.46705648


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




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


    POTLOK:  cpu time    0.7519: real time    0.7517
    SETDIJ:  cpu time    0.0860: real time    0.0859
     EDDAV:  cpu time  107.1988: real time  107.1981
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.2238: real time    1.2255
    MIXING:  cpu time    0.0301: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time  109.2945: real time  109.2954

 eigenvalue-minimisations  :  5464
 total energy-change (2. order) :-0.1706048E+01  (-0.4657383E+01)
 number of electron     966.9999636 magnetization 
 augmentation part       71.1163642 magnetization 

 Broyden mixing:
  rms(total) = 0.13935E+01    rms(broyden)= 0.13928E+01
  rms(prec ) = 0.14370E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0936
  1.5504  1.1904  0.5399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775362.52868938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3058.30983708
  PAW double counting   =    109928.86705591  -109124.31769598
  entropy T*S    EENTRO =         0.06836665
  eigenvalues    EBANDS =     -9195.81211924
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1362.20242422 eV

  energy without entropy =    -1362.27079088  energy(sigma->0) =    -1362.22521311


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




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


    POTLOK:  cpu time    0.7865: real time    0.7863
    SETDIJ:  cpu time    0.0826: real time    0.0826
     EDDAV:  cpu time  101.8741: real time  101.8750
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    1.2831: real time    1.2850
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time  104.0608: real time  104.0634

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) : 0.3291888E+01  (-0.5034095E+00)
 number of electron     966.9999631 magnetization 
 augmentation part       71.0320736 magnetization 

 Broyden mixing:
  rms(total) = 0.81317E+00    rms(broyden)= 0.81314E+00
  rms(prec ) = 0.86777E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2932
  2.0615  1.4560  0.9745  0.6807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775316.03980964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3061.52706112
  PAW double counting   =    115748.99031146  -114945.02447560
  entropy T*S    EENTRO =         0.15886943
  eigenvalues    EBANDS =     -9241.73331410
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.91053658 eV

  energy without entropy =    -1359.06940602  energy(sigma->0) =    -1358.96349306


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




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


    POTLOK:  cpu time    0.7665: real time    0.7663
    SETDIJ:  cpu time    0.0883: real time    0.0882
     EDDAV:  cpu time  123.4838: real time  123.4779
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.4269: real time    1.4291
    MIXING:  cpu time    0.0329: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time  125.8023: real time  125.7984

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) :-0.1359461E+02  (-0.5785509E+01)
 number of electron     966.9999535 magnetization 
 augmentation part       69.2671753 magnetization 

 Broyden mixing:
  rms(total) = 0.41974E+01    rms(broyden)= 0.41960E+01
  rms(prec ) = 0.45575E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1025
  2.3915  1.3679  1.0146  0.4971  0.2411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775060.14114865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3064.54381828
  PAW double counting   =    118403.29737494  -117599.85653919
  entropy T*S    EENTRO =        -0.01439245
  eigenvalues    EBANDS =     -9513.54508152
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1372.50514785 eV

  energy without entropy =    -1372.49075540  energy(sigma->0) =    -1372.50035037


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




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


    POTLOK:  cpu time    0.7661: real time    0.7659
    SETDIJ:  cpu time    0.0827: real time    0.0827
     EDDAV:  cpu time  115.2055: real time  115.2042
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    1.2988: real time    1.3025
    MIXING:  cpu time    0.0336: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time  117.3905: real time  117.3927

 eigenvalue-minimisations  :  5940
 total energy-change (2. order) : 0.1305400E+02  (-0.1389342E+01)
 number of electron     966.9999611 magnetization 
 augmentation part       71.0120471 magnetization 

 Broyden mixing:
  rms(total) = 0.43677E+00    rms(broyden)= 0.43224E+00
  rms(prec ) = 0.46049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0270
  2.5161  1.3384  1.0714  0.4805  0.4805  0.2754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775209.06901241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3064.27794461
  PAW double counting   =    119783.81663661  -118979.99794272
  entropy T*S    EENTRO =        -0.08643701
  eigenvalues    EBANDS =     -9351.60315322
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1359.45114340 eV

  energy without entropy =    -1359.36470639  energy(sigma->0) =    -1359.42233107


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




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


    POTLOK:  cpu time    0.7803: real time    0.7801
    SETDIJ:  cpu time    0.0828: real time    0.0828
     EDDAV:  cpu time  106.2992: real time  106.2967
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    1.2661: real time    1.2681
    MIXING:  cpu time    0.0357: real time    0.0357
    --------------------------------------------
      LOOP:  cpu time  108.4685: real time  108.4679

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) : 0.2643542E+00  (-0.4745998E-01)
 number of electron     966.9999616 magnetization 
 augmentation part       71.0229835 magnetization 

 Broyden mixing:
  rms(total) = 0.33999E+00    rms(broyden)= 0.33963E+00
  rms(prec ) = 0.36440E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9807
  2.5103  1.3741  1.0739  0.5762  0.5762  0.5085  0.2455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775286.89435038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3064.94593082
  PAW double counting   =    120043.62010160  -119239.94548754
  entropy T*S    EENTRO =        -0.08652742
  eigenvalues    EBANDS =     -9274.03727699
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1359.18678918 eV

  energy without entropy =    -1359.10026176  energy(sigma->0) =    -1359.15794670


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




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


    POTLOK:  cpu time    0.7658: real time    0.7656
    SETDIJ:  cpu time    0.0829: real time    0.0829
     EDDAV:  cpu time  109.7298: real time  109.7253
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.2824: real time    1.2845
    MIXING:  cpu time    0.0374: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time  111.9022: real time  111.8996

 eigenvalue-minimisations  :  5608
 total energy-change (2. order) : 0.1507132E+00  (-0.1056340E-01)
 number of electron     966.9999610 magnetization 
 augmentation part       70.9771608 magnetization 

 Broyden mixing:
  rms(total) = 0.29429E+00    rms(broyden)= 0.29407E+00
  rms(prec ) = 0.31676E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9770
  2.5345  1.4432  1.0665  0.7672  0.7672  0.4923  0.4923  0.2525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775334.81413937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.26013104
  PAW double counting   =    119782.85708127  -118979.28347797
  entropy T*S    EENTRO =        -0.08500707
  eigenvalues    EBANDS =     -9226.18148462
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1359.03607599 eV

  energy without entropy =    -1358.95106892  energy(sigma->0) =    -1359.00774030


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




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


    POTLOK:  cpu time    0.7671: real time    0.7669
    SETDIJ:  cpu time    0.0830: real time    0.0829
     EDDAV:  cpu time  105.8088: real time  105.8072
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.2675: real time    1.2697
    MIXING:  cpu time    0.0383: real time    0.0383
    --------------------------------------------
      LOOP:  cpu time  107.9687: real time  107.9690

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.1356374E+00  (-0.7771240E-02)
 number of electron     966.9999619 magnetization 
 augmentation part       70.9512205 magnetization 

 Broyden mixing:
  rms(total) = 0.25320E+00    rms(broyden)= 0.25234E+00
  rms(prec ) = 0.27225E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0082
  2.6268  1.6317  1.0148  1.0148  1.0544  0.6520  0.5165  0.2479  0.3148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775384.39376220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.47519374
  PAW double counting   =    119492.47257690  -118688.94502993
  entropy T*S    EENTRO =        -0.06016161
  eigenvalues    EBANDS =     -9176.66007621
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.90043857 eV

  energy without entropy =    -1358.84027696  energy(sigma->0) =    -1358.88038470


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




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


    POTLOK:  cpu time    0.7651: real time    0.7649
    SETDIJ:  cpu time    0.0830: real time    0.0830
     EDDAV:  cpu time  131.8049: real time  131.7957
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    1.2780: real time    1.2799
    MIXING:  cpu time    0.0408: real time    0.0408
    --------------------------------------------
      LOOP:  cpu time  133.9755: real time  133.9681

 eigenvalue-minimisations  :  7008
 total energy-change (2. order) :-0.4756463E-01  (-0.4509418E-01)
 number of electron     966.9999629 magnetization 
 augmentation part       71.0111386 magnetization 

 Broyden mixing:
  rms(total) = 0.62226E+00    rms(broyden)= 0.62172E+00
  rms(prec ) = 0.67756E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9443
  2.5682  1.7077  0.9839  0.9839  1.0306  0.7863  0.5314  0.3061  0.3061  0.2389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775450.31598886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.69578860
  PAW double counting   =    119085.38979356  -118281.90779674
  entropy T*S    EENTRO =         0.13550048
  eigenvalues    EBANDS =     -9111.15612097
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.94800320 eV

  energy without entropy =    -1359.08350367  energy(sigma->0) =    -1358.99317002


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




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


    POTLOK:  cpu time    0.7660: real time    0.7658
    SETDIJ:  cpu time    0.0835: real time    0.0834
     EDDAV:  cpu time  103.2314: real time  103.2274
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    1.2715: real time    1.2751
    MIXING:  cpu time    0.0424: real time    0.0424
    --------------------------------------------
      LOOP:  cpu time  105.3988: real time  105.3981

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.6874846E-01  (-0.3841721E-01)
 number of electron     966.9999612 magnetization 
 augmentation part       70.9491405 magnetization 

 Broyden mixing:
  rms(total) = 0.18925E+00    rms(broyden)= 0.18840E+00
  rms(prec ) = 0.20435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9720
  2.5723  2.0238  0.9459  0.9459  1.0832  0.9029  0.9029  0.5259  0.2792  0.2792
  0.2305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775416.67158750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.62867016
  PAW double counting   =    118945.80707620  -118142.30988636
  entropy T*S    EENTRO =        -0.05295333
  eigenvalues    EBANDS =     -9144.49139465
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.87925473 eV

  energy without entropy =    -1358.82630141  energy(sigma->0) =    -1358.86160362


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




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


    POTLOK:  cpu time    0.7631: real time    0.7629
    SETDIJ:  cpu time    0.0831: real time    0.0830
     EDDAV:  cpu time  126.2880: real time  126.2802
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    1.2895: real time    1.2915
    MIXING:  cpu time    0.0449: real time    0.0449
    --------------------------------------------
      LOOP:  cpu time  128.4725: real time  128.4665

 eigenvalue-minimisations  :  6688
 total energy-change (2. order) : 0.1967014E-01  (-0.1477098E-02)
 number of electron     966.9999617 magnetization 
 augmentation part       70.9537148 magnetization 

 Broyden mixing:
  rms(total) = 0.34621E-01    rms(broyden)= 0.34468E-01
  rms(prec ) = 0.40546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9702
  2.5804  2.0729  1.0120  1.0120  1.0740  0.9155  0.9155  0.7391  0.5298  0.2799
  0.2799  0.2319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775453.68950011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.87425085
  PAW double counting   =    118632.59681720  -117829.16952371
  entropy T*S    EENTRO =        -0.00310819
  eigenvalues    EBANDS =     -9107.67934137
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.85958459 eV

  energy without entropy =    -1358.85647639  energy(sigma->0) =    -1358.85854852


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




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


    POTLOK:  cpu time    0.7620: real time    0.7617
    SETDIJ:  cpu time    0.0829: real time    0.0829
     EDDAV:  cpu time  103.6547: real time  103.6503
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.2612: real time    1.2633
    MIXING:  cpu time    0.0470: real time    0.0470
    --------------------------------------------
      LOOP:  cpu time  105.8117: real time  105.8090

 eigenvalue-minimisations  :  5192
 total energy-change (2. order) :-0.3727956E-02  (-0.2415107E-02)
 number of electron     966.9999614 magnetization 
 augmentation part       70.9293900 magnetization 

 Broyden mixing:
  rms(total) = 0.10184E+00    rms(broyden)= 0.10176E+00
  rms(prec ) = 0.11066E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9486
  2.6017  2.1904  1.0413  1.0413  0.9035  0.9035  0.9723  0.9723  0.5275  0.3872
  0.2806  0.2806  0.2291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775454.95510076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.92822580
  PAW double counting   =    118580.71017704  -117777.29473959
  entropy T*S    EENTRO =        -0.03562725
  eigenvalues    EBANDS =     -9106.42706853
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.86331255 eV

  energy without entropy =    -1358.82768530  energy(sigma->0) =    -1358.85143680


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




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


    POTLOK:  cpu time    0.7644: real time    0.7642
    SETDIJ:  cpu time    0.0829: real time    0.0828
     EDDAV:  cpu time  105.4419: real time  105.4373
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.6130: real time    1.6151
    MIXING:  cpu time    0.0501: real time    0.0501
    --------------------------------------------
      LOOP:  cpu time  107.9563: real time  107.9536

 eigenvalue-minimisations  :  5304
 total energy-change (2. order) :-0.5241962E-02  (-0.1099408E-03)
 number of electron     966.9999614 magnetization 
 augmentation part       70.9288085 magnetization 

 Broyden mixing:
  rms(total) = 0.15130E+00    rms(broyden)= 0.15127E+00
  rms(prec ) = 0.16446E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9208
  2.6093  2.3230  1.0163  1.0163  0.9837  0.9837  0.8097  0.8097  0.6336  0.5262
  0.3949  0.2316  0.2768  0.2768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775457.67745881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.91981414
  PAW double counting   =    118520.33690654  -117716.91844294
  entropy T*S    EENTRO =        -0.04976463
  eigenvalues    EBANDS =     -9103.69042956
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.86855451 eV

  energy without entropy =    -1358.81878988  energy(sigma->0) =    -1358.85196630


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




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


    POTLOK:  cpu time    0.8399: real time    0.8396
    SETDIJ:  cpu time    0.0847: real time    0.0847
     EDDAV:  cpu time  133.2551: real time  133.2528
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    1.3359: real time    1.3381
    MIXING:  cpu time    0.0522: real time    0.0522
    --------------------------------------------
      LOOP:  cpu time  135.5717: real time  135.5713

 eigenvalue-minimisations  :  7156
 total energy-change (2. order) : 0.2667928E-02  (-0.8723269E-04)
 number of electron     966.9999614 magnetization 
 augmentation part       70.9311902 magnetization 

 Broyden mixing:
  rms(total) = 0.13791E+00    rms(broyden)= 0.13791E+00
  rms(prec ) = 0.14986E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0309
  2.4975  2.3150  2.3150  1.0015  1.0015  1.0927  1.0927  0.8440  0.8440  0.8279
  0.5283  0.2306  0.2799  0.2799  0.3122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775465.01943739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.91921745
  PAW double counting   =    118470.76527991  -117667.34651428
  entropy T*S    EENTRO =        -0.04770708
  eigenvalues    EBANDS =     -9096.34754592
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.86588658 eV

  energy without entropy =    -1358.81817950  energy(sigma->0) =    -1358.84998422


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




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


    POTLOK:  cpu time    0.7687: real time    0.7685
    SETDIJ:  cpu time    0.0837: real time    0.0837
     EDDAV:  cpu time  142.7131: real time  142.7018
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    1.2702: real time    1.2722
    MIXING:  cpu time    0.0544: real time    0.0544
    --------------------------------------------
      LOOP:  cpu time  144.8940: real time  144.8844

 eigenvalue-minimisations  :  7768
 total energy-change (2. order) : 0.2449844E-02  (-0.4854350E-03)
 number of electron     966.9999615 magnetization 
 augmentation part       70.9348106 magnetization 

 Broyden mixing:
  rms(total) = 0.10655E+00    rms(broyden)= 0.10653E+00
  rms(prec ) = 0.11565E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0975
  3.2706  2.9650  2.4278  1.0003  1.0003  1.1193  0.9741  0.9741  0.7661  0.7661
  0.6693  0.5281  0.2307  0.2792  0.2792  0.3091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       913.82676839
  Ewald energy   TEWEN  =    719704.40604628
  -Hartree energ DENC   =   -775489.48412646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3065.92755194
  PAW double counting   =    118452.37379986  -117648.95209804
  entropy T*S    EENTRO =        -0.04400057
  eigenvalues    EBANDS =     -9071.89538420
  atomic energy  EATOM  =     58714.97800607
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1358.86343674 eV

  energy without entropy =    -1358.81943617  energy(sigma->0) =    -1358.84876988


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




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


    POTLOK:  cpu time    0.7663: real time    0.7662
    SETDIJ:  cpu time    0.0831: real time    0.0831