 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 26 2019 17:47:52) complex          
  
 executed on                LINUX date 2022.05.16  16:59:18
 running on  144 total cores
 distrk:  each k-point on  144 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,   12 groups


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


 INCAR:
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  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 N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  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 Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.939    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   RDEPT  =    1.856    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1511.1048   2.0000                                         
     2  0  0.50      -108.1629   2.0000                                         
     2  1  1.50       -69.6402   6.0000                                         
     3  0  0.50        -7.7528   2.0000                                         
     3  1  1.50        -2.7121   1.0000                                         
     3  2  2.50        -2.7212   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -7.7528455     23  1.900                                             
     0     -3.3096929     23  1.900                                             
     1     -2.7120682     23  1.900                                             
     1     13.6058260     23  1.900                                             
     2     -2.7211652      7  1.900                                             
  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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE Al 04Jan2001                  :
 energy of atom  5       EATOM=  -53.5387
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 
 
 POSCAR: XYZ file                                
  positions in cartesian coordinates
  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  0.556  0.263  0.572-  60 1.09
   2  0.434  0.515  0.605-  61 1.09
   3  0.531  0.330  0.626-  62 1.09
   4  0.408  0.359  0.592-  63 1.09
   5  0.684  0.785  0.698-
   6  0.306  0.662  0.680-  68 1.09
   7  0.414  0.789  0.583-  69 1.09
   8  0.219  0.768  0.575-  70 1.09
   9  0.593  0.318  0.854- 148 1.02
  10  0.381  0.703  0.813-  72 1.09
  11  0.545  0.713  0.632-  73 1.08
  12  0.743  0.368  0.762-  83 1.09
  13  0.267  0.609  0.752-  84 1.10
  14  0.403  0.677  0.639-  85 1.09
  15  0.697  0.206  0.839-  86 1.09
  16  0.394  0.546  0.689-  87 1.09
  17  0.768  0.243  0.878-  88 1.09
  18  0.369  0.468  0.673-  89 1.09
  19  0.713  0.219  0.616-  90 1.09
  20  0.273  0.729  0.630- 147 1.02
  21  0.395  0.274  0.632- 155 1.02
  22  0.792  0.685  0.611-
  23  0.630  0.353  0.631-  94 1.09
  24  0.359  0.790  0.798-  95 1.09
  25  0.562  0.779  0.691-  96 1.09
  26  0.587  0.366  0.698- 154 1.03
  27  0.437  0.586  0.750-  98 1.10
  28  0.312  0.790  0.561-
  29  0.574  0.243  0.822-  97 1.10
  30  0.439  0.650  0.759-  98 1.10
  31  0.492  0.374  0.730- 152 1.04
  32  0.424  0.626  0.700-  98 1.10
  33  0.781  0.264  0.745-  99 1.11
  34  0.218  0.541  0.747- 100 1.09
  35  0.335  0.617  0.632- 101 1.09
  36  0.657  0.759  0.759- 113 1.10
  37  0.389  0.631  0.833- 114 1.10
  38  0.489  0.625  0.555- 115 1.10
  39  0.628  0.774  0.816- 113 1.10
  40  0.325  0.615  0.826- 114 1.10
  41  0.539  0.662  0.577- 115 1.10
  42  0.592  0.770  0.762- 113 1.10
  43  0.372  0.570  0.818- 114 1.10
  44  0.491  0.644  0.618- 115 1.10
  45  0.590  0.578  0.701- 116 1.09
  46  0.698  0.474  0.649- 117 1.09
  47  0.764  0.526  0.785- 121 1.09
  48  0.633  0.455  0.729- 122 1.09
  49  0.321  0.471  0.851- 174 1.81 165 1.99
  50  0.542  0.566  0.625- 124 1.09
  51  0.649  0.462  0.572- 125 1.09
  52  0.714  0.606  0.687- 126 1.10
  53  0.738  0.550  0.627- 149 1.02
  54  0.754  0.580  0.729- 126 1.10
  55  0.197  0.426  0.870-
  56  0.629  0.561  0.777- 130 1.10
  57  0.688  0.586  0.789- 130 1.10
  58  0.650  0.612  0.742- 130 1.10
  59  0.717  0.390  0.848- 128 1.10
  60  0.551  0.300  0.556-   1 1.09  62 1.40
  61  0.418  0.484  0.584-   2 1.09  64 1.39
  62  0.537  0.338  0.587-   3 1.09  65 1.39  60 1.40
  63  0.404  0.396  0.577-   4 1.09  64 1.39
  64  0.423  0.437  0.602-  61 1.39  63 1.39 132 1.44
  65  0.531  0.385  0.568-  62 1.39 131 1.41
  66  0.499  0.420  0.642- 133 1.23 131 1.35 132 1.36
  67  0.670  0.227  0.682-  90 1.39  74 1.41
  68  0.320  0.689  0.705-   6 1.09  75 1.40  91 1.41
  69  0.447  0.787  0.607-   7 1.09  76 1.41
  70  0.225  0.735  0.553-   8 1.09  93 1.40
  71  0.624  0.302  0.691-  94 1.40  74 1.42 154 1.44
  72  0.361  0.712  0.780-  10 1.09  95 1.40  75 1.41
  73  0.519  0.743  0.634-  11 1.08  96 1.40  76 1.41
  74  0.639  0.256  0.712-  67 1.41  71 1.42  77 1.56
  75  0.346  0.674  0.747-  68 1.40  72 1.41  78 1.55
  76  0.477  0.745  0.604-  73 1.41  69 1.41  79 1.55
  77  0.634  0.244  0.768-  80 1.54  74 1.56  97 1.59
  78  0.365  0.621  0.756-  98 1.55 114 1.55  75 1.55  81 1.56
  79  0.469  0.703  0.566-  82 1.54  76 1.55 115 1.56
  80  0.684  0.263  0.787-  86 1.38 151 1.40  77 1.54
  81  0.335  0.578  0.731-  84 1.37  87 1.46  78 1.56
  82  0.416  0.682  0.561-  85 1.41  79 1.54
  83  0.741  0.328  0.765-  12 1.09 151 1.33  99 1.50
  84  0.285  0.575  0.738-  13 1.10  81 1.37 100 1.46
  85  0.391  0.666  0.603-  14 1.09 101 1.40  82 1.41
  86  0.713  0.239  0.822-  15 1.09  80 1.38  88 1.42
  87  0.360  0.537  0.708-  16 1.09  89 1.40  81 1.46
  88  0.758  0.256  0.842-  17 1.09 102 1.38  86 1.42
  89  0.346  0.488  0.699-  18 1.09  87 1.40 146 1.40
  90  0.687  0.241  0.636-  19 1.09  67 1.39 105 1.40
  91  0.312  0.739  0.694- 106 1.40 147 1.40  68 1.41
  92  0.457  0.232  0.640- 155 1.40 107 1.42
  93  0.214  0.689  0.574- 108 1.39  70 1.40
  94  0.640  0.317  0.645-  23 1.09 105 1.39  71 1.40
  95  0.350  0.762  0.771-  24 1.09 106 1.39  72 1.40
  96  0.530  0.781  0.668-  25 1.09  73 1.40
  97  0.587  0.268  0.793-  29 1.10 148 1.51  77 1.59 161 1.95
  98  0.419  0.621  0.740-  30 1.10  32 1.10  27 1.10  78 1.55
  99  0.788  0.299  0.764-  33 1.11  83 1.50 102 1.53
 100  0.254  0.532  0.731-  34 1.09  84 1.46 103 1.53 164 2.06
 101  0.351  0.633  0.599-  35 1.09 104 1.39  85 1.40
 102  0.791  0.288  0.819-  88 1.38  99 1.53
 103  0.269  0.481  0.748- 146 1.46 100 1.53 165 1.94 166 2.16
 104  0.335  0.618  0.553- 101 1.39 140 1.43
 105  0.672  0.287  0.618-  94 1.39  90 1.40 134 1.41
 106  0.327  0.775  0.728-  95 1.39  91 1.40
 107  0.498  0.227  0.672- 136 1.40  92 1.42
 108  0.224  0.647  0.546-  93 1.39 137 1.43
 109  0.694  0.347  0.556- 141 1.22 134 1.37
 110  0.281  0.241  0.678- 153 1.28 142 1.30 135 1.47
 111  0.659  0.683  0.615- 139 1.19 143 1.19
 112  0.261  0.573  0.577- 144 1.25 137 1.34 140 1.35
 113  0.628  0.782  0.777-  36 1.10  39 1.10  42 1.10
 114  0.363  0.609  0.812-  40 1.10  43 1.10  37 1.10  78 1.55
 115  0.499  0.656  0.580-  41 1.10  38 1.10  44 1.10  79 1.56
 116  0.605  0.554  0.673-  45 1.09 124 1.40 118 1.40
 117  0.664  0.495  0.643-  46 1.09 125 1.40 118 1.41
 118  0.650  0.529  0.680- 116 1.40 117 1.41 119 1.52
 119  0.684  0.541  0.722- 118 1.52 120 1.54 130 1.54 126 1.58
 120  0.698  0.496  0.752- 121 1.40 122 1.41 119 1.54
 121  0.739  0.495  0.784-  47 1.09 120 1.40 127 1.42
 122  0.665  0.456  0.755-  48 1.09 123 1.41 120 1.41
 123  0.670  0.418  0.790- 122 1.41 128 1.41 170 1.94
 124  0.577  0.547  0.630-  50 1.09 129 1.39 116 1.40
 125  0.637  0.489  0.600-  51 1.09 129 1.39 117 1.40
 126  0.729  0.571  0.699-  54 1.10  52 1.10 149 1.45 119 1.58
 127  0.748  0.456  0.817- 150 1.41 128 1.41 121 1.42
 128  0.711  0.419  0.822-  59 1.10 123 1.41 127 1.41
 129  0.595  0.517  0.593- 124 1.39 125 1.39 145 1.42
 130  0.661  0.577  0.759-  56 1.10  57 1.10  58 1.10 119 1.54
 131  0.515  0.426  0.595-  66 1.35  65 1.41
 132  0.450  0.429  0.647-  66 1.36  64 1.44
 133  0.525  0.409  0.678-  66 1.23
 134  0.695  0.301  0.574- 109 1.37 105 1.41
 135  0.318  0.233  0.716- 110 1.47 169 2.16
 136  0.501  0.264  0.708- 107 1.40 162 1.90 161 1.93
 137  0.221  0.601  0.572- 112 1.34 108 1.43
 138  0.234  0.307  0.847- 168 1.75
 139  0.621  0.690  0.594- 111 1.19
 140  0.299  0.580  0.546- 112 1.35 104 1.43
 141  0.664  0.380  0.564- 109 1.22
 142  0.265  0.287  0.676- 110 1.30 167 1.84
 143  0.697  0.676  0.636- 111 1.19
 144  0.261  0.537  0.605- 112 1.25 164 2.00
 145  0.565  0.511  0.551- 129 1.42
 146  0.309  0.459  0.720-  89 1.40 103 1.46 163 1.98 166 2.08
 147  0.292  0.755  0.649-  20 1.02  91 1.40
 148  0.593  0.319  0.816-   9 1.02  97 1.51 170 1.83 161 2.30
 149  0.757  0.549  0.659-  53 1.02 126 1.45
 150  0.793  0.453  0.844- 127 1.41
 151  0.695  0.311  0.772-  83 1.33  80 1.40 170 2.01
 152  0.482  0.344  0.752-  31 1.04 161 1.93 171 1.94 162 1.98
 153  0.267  0.207  0.648- 110 1.28
 154  0.596  0.337  0.720-  26 1.03  71 1.44 161 1.98 170 2.01
 155  0.429  0.274  0.649-  21 1.02  92 1.40 162 1.89
 156  0.342  0.285  0.823- 168 1.82 175 1.85 169 1.87
 157  0.296  0.393  0.813- 168 1.82 165 1.86 163 1.93 174 1.97
 158  0.544  0.619  0.843- 160 1.12
 159  0.392  0.415  0.775- 163 1.91 172 1.92 171 1.93 174 2.09
 160  0.533  0.599  0.810- 158 1.12
 161  0.540  0.303  0.752- 136 1.93 152 1.93  97 1.95 154 1.98 148 2.30 162 2.91 170 3.08
 162  0.440  0.298  0.714- 155 1.89 136 1.90 152 1.98 169 2.60 161 2.91 171 3.16
 163  0.329  0.396  0.750- 159 1.91 157 1.93 146 1.98 174 2.72 167 2.77 169 2.91 168 2.91 166 2.92
                           165 2.95
 164  0.222  0.515  0.664- 144 2.00 100 2.06 166 2.53
 165  0.261  0.453  0.813- 157 1.86 103 1.94  49 1.99 174 2.91 163 2.95 166 3.36
 166  0.244  0.429  0.693- 146 2.08 103 2.16 164 2.53 167 2.71 163 2.92 165 3.36
 167  0.253  0.334  0.722- 142 1.84 166 2.71 163 2.77 168 2.88 169 3.10
 168  0.289  0.327  0.822- 138 1.75 156 1.82 157 1.82 169 2.69 167 2.88 163 2.91 175 2.91 174 3.08

 169  0.354  0.292  0.755- 156 1.87 135 2.16 162 2.60 168 2.69 163 2.91 167 3.10 175 3.14
 170  0.637  0.355  0.779- 148 1.83 123 1.94 151 2.01 154 2.01 161 3.08
 171  0.441  0.372  0.804- 159 1.93 152 1.94 173 2.64 175 2.68 174 2.79 172 3.02 162 3.16
 172  0.426  0.475  0.765- 159 1.92 171 3.02 174 3.28
 173  0.435  0.383  0.900- 175 2.49 171 2.64 174 2.75
 174  0.357  0.416  0.844-  49 1.81 157 1.97 159 2.09 163 2.72 173 2.75 171 2.79 165 2.91 175 2.91
                           168 3.08 172 3.28
 175  0.387  0.315  0.864- 156 1.85 173 2.49 171 2.68 168 2.91 174 2.91 169 3.14
 

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

 
 
 KPOINTS: kptsfl                                  

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 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
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.018412  0.000000  0.000000      1.000000
  0.000000  0.018412  0.000000      1.000000
  0.018412  0.018412  0.000000      1.000000
  0.000000  0.000000  0.018412      1.000000
  0.018412  0.000000  0.018412      1.000000
  0.000000  0.018412  0.018412      1.000000
  0.018412  0.018412  0.018412      1.000000
 
 TETIRR: Found     24 inequivalent tetrahedra from       48


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    528
   number of dos      NEDOS =   3001   number of ions     NIONS =    175
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15744
   dimension x,y,z NGX =   200 NGY =  200 NGZ =  200
   dimension x,y,z NGXF=   400 NGYF=  400 NGZF=  400
   support grid    NGXF=   400 NGYF=  400 NGZF=  400
   ions per type =              59  71  15  15  15
   NGX,Y,Z   is equivalent  to a cutoff of  12.24, 12.24, 12.24 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.49, 24.49, 24.49 a.u.

 SYSTEM =  VASPCALC                                
 POSCAR =  XYZ file                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =  500.0 eV  36.75 Ry    6.06 a.u.  49.51 49.51 49.51*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   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  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    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 =****** mass=  -0.169E-25a.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 =   1.00 12.01 16.00 14.00 26.98
  Ionic Valenz
   ZVAL   =   1.00  4.00  6.00  5.00  3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     553.0000    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 =    -5;   SIGMA  =   0.15  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 =  0.47E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     114.44       772.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.494811  0.935056  3.331216  0.244837
  Thomas-Fermi vector in A             =   1.499938
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 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          251
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      500.00
  volume of cell :    20027.78
      direct lattice vectors                 reciprocal lattice vectors
    27.156736374  0.000000000  0.000000000     0.036823276  0.000000000  0.000000000
     0.000000000 27.156736374  0.000000000     0.000000000  0.036823276  0.000000000
     0.000000000  0.000000000 27.156736374     0.000000000  0.000000000  0.036823276

  length of vectors
    27.156736374 27.156736374 27.156736374     0.036823276  0.036823276  0.036823276


 
 k-points in units of 2pi/SCALE and weight: kptsfl                                  
   0.00000000  0.00000000  0.00000000       0.125
   0.01841164  0.00000000  0.00000000       0.125
   0.00000000  0.01841164  0.00000000       0.125
   0.01841164  0.01841164  0.00000000       0.125
   0.00000000  0.00000000  0.01841164       0.125
   0.01841164  0.00000000  0.01841164       0.125
   0.00000000  0.01841164  0.01841164       0.125
   0.01841164  0.01841164  0.01841164       0.125
 
 k-points in reciprocal lattice and weights: kptsfl                                  
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.00000000  0.50000000       0.125
   0.50000000  0.00000000  0.50000000       0.125
   0.00000000  0.50000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.55550408  0.26322836  0.57172495
   0.43363303  0.51499355  0.60509455
   0.53120518  0.33019039  0.62630332
   0.40839991  0.35908893  0.59210545
   0.68393964  0.78537953  0.69755256
   0.30581912  0.66155201  0.67972243
   0.41390276  0.78912073  0.58341116
   0.21898538  0.76827908  0.57473260
   0.59262121  0.31808695  0.85362625
   0.38062227  0.70299327  0.81343842
   0.54485261  0.71256256  0.63204956
   0.74287826  0.36790884  0.76155257
   0.26663876  0.60852242  0.75226754
   0.40299937  0.67706525  0.63918251
   0.69698066  0.20629886  0.83878171
   0.39443833  0.54626971  0.68852419
   0.76800644  0.24334085  0.87842119
   0.36859950  0.46757731  0.67310643
   0.71300423  0.21904302  0.61565989
   0.27292705  0.72936428  0.63015902
   0.39506581  0.27403599  0.63227636
   0.79239559  0.68544000  0.61093765
   0.62980425  0.35287243  0.63053536
   0.35946912  0.78994191  0.79833531
   0.56240219  0.77881831  0.69120646
   0.58689708  0.36635488  0.69825733
   0.43716919  0.58559328  0.74988210
   0.31216407  0.78959173  0.56109554
   0.57445520  0.24309084  0.82219094
   0.43904898  0.65043360  0.75869989
   0.49197510  0.37363708  0.73048484
   0.42367160  0.62634969  0.70008314
   0.78112173  0.26370302  0.74482232
   0.21790867  0.54088289  0.74717486
   0.33488294  0.61666590  0.63197476
   0.65651768  0.75915504  0.75949526
   0.38866371  0.63147402  0.83304417
   0.48904213  0.62542284  0.55545819
   0.62795722  0.77394617  0.81614602
   0.32548639  0.61474890  0.82599556
   0.53880990  0.66166544  0.57685143
   0.59181994  0.76975060  0.76240617
   0.37248138  0.57012314  0.81762809
   0.49063730  0.64432645  0.61808324
   0.59030062  0.57788837  0.70147645
   0.69760257  0.47350806  0.64869511
   0.76374853  0.52594733  0.78534079
   0.63349873  0.45529196  0.72899270
   0.32141447  0.47129387  0.85081297
   0.54161066  0.56625521  0.62500966
   0.64912653  0.46246439  0.57221246
   0.71376717  0.60616136  0.68704659
   0.73839092  0.54991490  0.62694836
   0.75438106  0.57996893  0.72949463
   0.19696543  0.42642987  0.87014258
   0.62865055  0.56068051  0.77714795
   0.68777847  0.58565921  0.78851831
   0.65006405  0.61222279  0.74211246
   0.71685851  0.38962975  0.84807181
   0.55095458  0.29967642  0.55565995
   0.41823134  0.48422104  0.58443666
   0.53711677  0.33783603  0.58743370
   0.40364379  0.39613426  0.57717401
   0.42328975  0.43651354  0.60191959
   0.53074968  0.38457578  0.56784040
   0.49883121  0.41975087  0.64213794
   0.66970414  0.22658588  0.68245834
   0.32018089  0.68912530  0.70499939
   0.44676754  0.78660977  0.60656673
   0.22467275  0.73494744  0.55292439
   0.62430543  0.30189759  0.69143260
   0.36055356  0.71192217  0.77993292
   0.51942652  0.74330592  0.63395405
   0.63897032  0.25624007  0.71188647
   0.34633350  0.67430979  0.74702692
   0.47735921  0.74458843  0.60376000
   0.63400286  0.24415538  0.76763725
   0.36462733  0.62075073  0.75569767
   0.46929345  0.70264900  0.56576395
   0.68375480  0.26286566  0.78741205
   0.33502880  0.57805085  0.73123050
   0.41647744  0.68230152  0.56082118
   0.74080914  0.32791066  0.76492709
   0.28507912  0.57546580  0.73819369
   0.39066029  0.66586399  0.60261416
   0.71269161  0.23911795  0.82171965
   0.36039340  0.53688240  0.70793533
   0.75761080  0.25635123  0.84179336
   0.34583789  0.48844469  0.69886136
   0.68658465  0.24115834  0.63629228
   0.31222743  0.73906577  0.69395310
   0.45663363  0.23206887  0.64024305
   0.21404810  0.68917572  0.57374465
   0.64035410  0.31704080  0.64479887
   0.34992012  0.76174814  0.77131110
   0.53002054  0.78094411  0.66767651
   0.58723950  0.26833946  0.79342818
   0.41930878  0.62056988  0.73990238
   0.78765351  0.29889759  0.76438498
   0.25374436  0.53240764  0.73080099
   0.35119200  0.63279754  0.59898406
   0.79119664  0.28750449  0.81938946
   0.26866329  0.48114371  0.74822730
   0.33548981  0.61817455  0.55251199
   0.67217904  0.28715539  0.61832356
   0.32676932  0.77494121  0.72780848
   0.49816731  0.22728369  0.67166913
   0.22405043  0.64701337  0.54623103
   0.69366318  0.34748626  0.55553007
   0.28051710  0.24129716  0.67776346
   0.65878379  0.68298763  0.61541462
   0.26121101  0.57294488  0.57676458
   0.62773919  0.78177083  0.77650714
   0.36280790  0.60892528  0.81158549
   0.49902713  0.65582192  0.58020562
   0.60467017  0.55373973  0.67287695
   0.66436952  0.49532583  0.64309907
   0.64982986  0.52949381  0.67953682
   0.68441391  0.54149854  0.72209752
   0.69778997  0.49560240  0.75247782
   0.73851317  0.49488986  0.78416497
   0.66453338  0.45587707  0.75455207
   0.66987425  0.41810745  0.78955746
   0.57667971  0.54740977  0.63005263
   0.63730443  0.48897421  0.59990180
   0.72930443  0.57063794  0.69907892
   0.74797124  0.45573458  0.81726217
   0.71087986  0.41946107  0.82154763
   0.59453237  0.51657325  0.59345251
   0.66096485  0.57728750  0.75945663
   0.51513106  0.42579836  0.59544498
   0.44986916  0.42878911  0.64704841
   0.52452505  0.40945876  0.67779696
   0.69505066  0.30068648  0.57388753
   0.31817809  0.23292723  0.71589798
   0.50073647  0.26371998  0.70824128
   0.22103499  0.60144246  0.57246614
   0.23360090  0.30717880  0.84723479
   0.62107092  0.68960255  0.59442347
   0.29946929  0.58017737  0.54577887
   0.66390377  0.37995082  0.56423354
   0.26490587  0.28661925  0.67586374
   0.69660240  0.67647243  0.63645911
   0.26109576  0.53695160  0.60548490
   0.56511939  0.51062483  0.55053973
   0.30908901  0.45936054  0.72029173
   0.29245520  0.75503969  0.64922869
   0.59343910  0.31888270  0.81608272
   0.75744098  0.54893428  0.65927744
   0.79266369  0.45308807  0.84359300
   0.69549328  0.31065306  0.77158427
   0.48174155  0.34375900  0.75213027
   0.26681036  0.20716861  0.64811736
   0.59641033  0.33695814  0.72012639
   0.42858458  0.27438617  0.64918303
   0.34166509  0.28532013  0.82262576
   0.29565516  0.39309302  0.81292474
   0.54375488  0.61938751  0.84340221
   0.39184967  0.41464090  0.77532226
   0.53256541  0.59872562  0.80954427
   0.54010022  0.30327553  0.75211143
   0.43996149  0.29797739  0.71383917
   0.32900926  0.39606282  0.75016272
   0.22210395  0.51500422  0.66412067
   0.26139694  0.45255780  0.81348920
   0.24415115  0.42917690  0.69320673
   0.25293237  0.33419162  0.72245544
   0.28941467  0.32708544  0.82189453
   0.35395446  0.29211771  0.75538015
   0.63695425  0.35531971  0.77944171
   0.44071600  0.37174544  0.80368173
   0.42645544  0.47523358  0.76507771
   0.43540645  0.38349539  0.90000004
   0.35708550  0.41554675  0.84413391
   0.38722610  0.31456551  0.86371976
 
 position of ions in cartesian coordinates  (Angst):
  15.08567795  7.14842309 15.52618378
  11.77605786 13.98554403 16.43239323
  14.42579896  8.96689338 17.00835402
  11.09080868  9.75168334 16.07965156
  18.57356838 21.32834482 18.94325103
   8.30504933 17.96559359 18.45904279
  11.24024813 21.42994373 15.84354299
   5.94692820 20.86395232 15.60786175
  16.09365790  8.63820350 23.18170307
  10.33645858 19.09100301 22.09033261
  14.79641881 19.35087362 17.16440329
  20.17414902  9.99120325 20.68128244
   7.24103840 16.52548281 20.42913125
  10.94414768 18.38688259 17.35811086
  18.92771991  5.60240370 22.77857389
  10.71165764 14.83490264 18.69806982
  20.85654853  6.60834331 23.85505261
  10.00995956 12.69787370 18.27937392
  19.36286795  5.94849345 16.71931340
   7.41180783 19.80715336 17.11306239
  10.72869817  7.44192314 17.17056232
  21.51887819 18.61431349 16.59107284
  17.10342808  9.58286359 17.12328266
   9.76200801 21.45224412 21.68018166
  15.27300798 21.15016351 18.77091148
  15.93820915  9.94900297 18.96239015
  11.87208856 15.90280241 20.36435056
   8.47735731 21.44273444 15.23752354
  15.60032847  6.60155381 22.32802262
  11.92313729 17.66365380 20.60381301
  13.36043806 10.14676369 19.83758431
  11.50553804 17.00961334 19.01197318
  21.21271692  7.16131335 20.22694348
   5.91768818 14.68861393 20.29083067
   9.09432785 16.74663327 17.16237186
  17.82887768 20.61617315 20.62541251
  10.55483789 17.14877344 22.62276095
  13.28078828 16.98444306 15.08443158
  17.05326881 21.01785200 22.16386220
   8.83914814 16.69457368 22.43134379
  14.63231829 17.96867391 15.66540215
  16.07189815 20.90391399 20.70446338
  10.11537853 15.48268371 22.20411037
  13.32410788 17.49780350 16.78512357
  16.03063831 15.69356211 19.04981115
  18.94460909 12.85893356 17.61644212
  20.74091739 14.28301305 21.32729269
  17.20375796 12.36424364 19.79706259
   8.72856805 12.79880329 23.10530357
  14.70837786 15.37764351 16.97322246
  17.62815804 12.55902358 15.53942286
  19.38358689 16.46136414 18.65794305
  20.05228762 14.93389387 17.02587124
  20.48652759 15.75006332 19.81069339
   5.34893815 11.58044350 23.63023263
  17.07209715 15.22625276 21.10480197
  18.67781867 15.90459266 21.41358386
  17.65361806 16.62597293 20.15335237
  19.46753747 10.58107244 23.03086267
  14.96212829  8.13823349 15.08991077
  11.35779820 13.14986316 15.87139217
  14.58633842  9.17452393 15.95278201
  10.96164791 10.75771359 15.67416237
  11.49516804 11.85428321 16.34617166
  14.41342910 10.44382319 15.42069197
  13.54662773 11.39906370 17.43837088
  18.18697876  6.15333301 18.53334126
   8.69506810 18.71439409 19.14548250
  12.13274827 21.36175412 16.47237270
   6.10137863 19.95877396 15.01562202
  16.95409790  8.19855314 18.77705271
   9.79145805 19.33348265 21.18043259
  14.10592919 20.18576296 17.21612296
  17.35234841  6.95864403 19.33251307
   9.40528766 18.31205321 20.28681314
  12.96351810 20.22059183 16.39615126
  17.21744865  6.63046321 20.84652250
   9.90208832 16.85756380 20.52228234
  12.74447838 19.08165358 15.36430245
  18.56854890  7.13857350 21.38354139
   9.09828873 15.69797459 19.85783384
  11.31016809 18.52908254 15.23007282
  20.11795859  8.90498339 20.77292331
   7.74181855 15.62777298 20.04693145
  10.60905840 18.08269286 16.36503400
  19.35437804  6.49366314 22.31522381
   9.78710869 14.57997381 19.22521322
  20.57423671  6.96166284 22.86036031
   9.39182844 13.26456357 18.97879373
  18.64539838  6.54907337 17.27962167
   8.47907795 20.07061418 18.84550131
  12.40067904  6.30223303 17.38691182
   5.81284789 18.71576348 15.58103233
  17.38992740  8.60979345 17.51063306
   9.50268855 20.68659329 20.94629232
  14.39362794 21.20789329 18.13191492
  15.94750839  7.28722384 21.54691999
  11.38705804 16.85265276 20.09333380
  21.39009861  8.11708317 20.75820152
   6.89086879 14.45845396 19.84616973
   9.53722849 17.18471595 16.26645228
  21.48631869  7.80768376 22.25194362
   7.29601806 13.06629297 20.31941149
   9.11080831 16.78760337 15.00442246
  18.25418908  7.79820322 16.79165004
   8.87398834 21.04487404 19.76490290
  13.52859820  6.17228315 18.24034137
   6.08447853 17.57077142 14.83385212
  18.83762811  9.43659269 15.08638369
   7.61792897  6.55284324 18.40584366
  17.89041781 18.54771502 16.71265258
   7.09363848 15.55931305 15.66304375
  17.04734772 21.23034421 21.08739967
   9.85267849 16.53642338 22.04001309
  13.55194829 17.80998297 15.75649105
  16.42086832 15.03776377 18.27314205
  18.04210800 13.45143308 17.46447189
  17.64725832 14.37932378 18.45400226
  18.58644812 14.70533315 19.60981188
  18.94969818 13.45894370 20.43484191
  20.05560751 13.43959334 21.29536123
  18.04655772 12.38013329 20.49117155
  18.19159844 11.35443380 21.44180371
  15.66073876 14.86586289 17.11017307
  17.30710827 13.27894381 16.29137491
  19.80552822 15.49666414 18.98470187
  20.31245769 12.37626387 22.19417337
  19.30517701 11.39119374 22.31055234
  16.14555885 14.02844358 16.11623345
  17.94964809 15.67724432 20.62436361
  13.98927829 11.56329372 16.17034227
  12.21697807 11.64451279 17.57172319
  14.24438840 11.11956351 18.40675335
  18.87530745  8.16566343 15.58491228
   8.64067844  6.32554346 19.44145264
  13.59836844  7.16177386 19.23352184
   6.00258892 16.33321423 15.54631191
   6.34383805  8.34197357 23.00813172
  16.86625928 18.72735476 16.14260155
   8.13260862 15.75572380 14.82157291
  18.02945974 10.31822429 15.32274154
   7.19397887  7.78364330 18.35425349
  18.91744785 18.37078332 17.28415232
   7.09050878 14.58185309 16.44299389
  15.34679818 13.86690378 14.95086236
   8.39384862 12.47473308 19.56077273
   7.94212867 20.50441387 17.63093244
  16.11586925  8.65981352 22.16214318
  20.56962513 14.90726355 17.90382361
  21.52615896 12.30439341 22.90923275
  18.88732768  8.43632327 20.95371067
  13.08252821  9.33537255 20.42540346
   7.24569854  5.62602330 17.60075238
  16.19655821  9.15068338 19.55628254
  11.63895834  7.45143282 17.62969254
   9.27850875  7.74836363 22.33983080
   8.02902927 10.67512351 22.07638293
  14.76660781 16.82054325 22.90405139
  10.64135810 11.26029371 21.05522218
  14.46273857 16.25943374 21.98458019
  14.66735920  8.23597350 20.42489196
  11.94791828  8.09209337 19.38554224
   8.93481787 10.75577362 20.37197124
   6.03161851 13.98583377 18.03535007
   7.09868791 12.28999293 22.09171171
   6.63034829 11.65504384 18.82523235
   6.86881769  9.07555373 19.61953198
   7.85955801  8.88257294 22.31997298
   9.61224807  7.93296377 20.51365970
  17.29759859  9.64932365 21.16709315
  11.96840818 10.09539284 21.82537290
  11.58113791 12.90579317 20.77701368
  11.82421808 10.41448322 24.44106371
   9.69727668 11.28489341 22.92392215
  10.51579724  8.54257261 23.45580986
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  508563
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:  508556
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:  508556
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:  508620
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:  508556
 k-point  6 :   0.5000 0.0000 0.5000  plane waves:  508620
 k-point  7 :   0.0000 0.5000 0.5000  plane waves:  508620
 k-point  8 :   0.5000 0.5000 0.5000  plane waves:  508264

 maximum and minimum number of plane-waves per node :     42511    42298

 maximum number of plane-waves:    508620
 maximum index in each direction: 
   IXMAX=   49   IYMAX=   49   IZMAX=   49
   IXMIN=  -50   IYMIN=  -50   IZMIN=  -50


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


 total amount of memory used by VASP MPI-rank0   599056. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     227435. kBytes
   fftplans  :      36182. kBytes
   grid      :      65808. kBytes
   one-center:         46. kBytes
   wavefun   :     239585. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 99   NGY = 99   NGZ = 99
  (NGX  =400   NGY  =400   NGZ  =400)
  gives a total of 970299 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     553.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          736 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.065
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0081: real time    0.0082


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


    POTLOK:  cpu time    0.7556: real time    0.7729
    SETDIJ:  cpu time    0.0185: real time    0.0187
     EDDAV:  cpu time  627.5022: real time  632.5286
 BZINTS: Fermi energy:  3.511870;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.002903
       DOS:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time  628.2945: real time  633.3385

 eigenvalue-minimisations  :  9648
 total energy-change (2. order) : 0.4704396E+04  (-0.1478512E+05)
 number of electron     553.0000000 magnetization 
 augmentation part      553.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -118799.10019011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1352.80325688
  PAW double counting   =     17096.20839613   -16702.68677364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2896.47229867
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4704.39639068 eV

  energy without entropy =     4704.39639068  energy(sigma->0) =     4704.39639068


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




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


     EDDAV:  cpu time  851.0331: real time  858.6711
 BZINTS: Fermi energy: -2.875178;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.011484
       DOS:  cpu time    0.0191: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time  851.0522: real time  858.6902

 eigenvalue-minimisations  : 13992
 total energy-change (2. order) :-0.4182474E+04  (-0.3715131E+04)
 number of electron     553.0000000 magnetization 
 augmentation part      553.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -118799.10019011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1352.80325688
  PAW double counting   =     17096.20839613   -16702.68677364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7078.94634651
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       521.92234284 eV

  energy without entropy =      521.92234284  energy(sigma->0) =      521.92234284


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




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


     EDDAV:  cpu time  757.4211: real time  763.3942
 BZINTS: Fermi energy: -6.974959;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.003966
       DOS:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time  757.4412: real time  763.4143

 eigenvalue-minimisations  : 12060
 total energy-change (2. order) :-0.1573252E+04  (-0.1522560E+04)
 number of electron     553.0000000 magnetization 
 augmentation part      553.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -118799.10019011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1352.80325688
  PAW double counting   =     17096.20839613   -16702.68677364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -8652.19859710
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1051.32990776 eV

  energy without entropy =    -1051.32990776  energy(sigma->0) =    -1051.32990776


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




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


     EDDAV:  cpu time  730.3362: real time  738.0414
 BZINTS: Fermi energy: -7.283662;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000348
       DOS:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time  730.3583: real time  738.0635

 eigenvalue-minimisations  : 11592
 total energy-change (2. order) :-0.1182994E+03  (-0.1167127E+03)
 number of electron     553.0000000 magnetization 
 augmentation part      553.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -118799.10019011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1352.80325688
  PAW double counting   =     17096.20839613   -16702.68677364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -8770.49801603
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.62932669 eV

  energy without entropy =    -1169.62932669  energy(sigma->0) =    -1169.62932669


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




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


     EDDAV:  cpu time  780.6364: real time  788.1910
 BZINTS: Fermi energy: -7.295548;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000003
       DOS:  cpu time    0.0227: real time    0.0228
    CHARGE:  cpu time    8.6300: real time    8.6889
    MIXING:  cpu time    0.0171: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time  789.3062: real time  796.9201

 eigenvalue-minimisations  : 12636
 total energy-change (2. order) :-0.2409605E+01  (-0.2398916E+01)
 number of electron     553.0000011 magnetization 
 augmentation part       23.3722352 magnetization 

 Broyden mixing:
  rms(total) = 0.61956E+01    rms(broyden)= 0.61934E+01
  rms(prec ) = 0.67384E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -118799.10019011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1352.80325688
  PAW double counting   =     17096.20839613   -16702.68677364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -8772.90762112
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.03893177 eV

  energy without entropy =    -1172.03893177  energy(sigma->0) =    -1172.03893177


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




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


    POTLOK:  cpu time    0.7207: real time    0.7381
    SETDIJ:  cpu time    0.0336: real time    0.0342
     EDDAV:  cpu time  729.2055: real time  736.2142
 BZINTS: Fermi energy: -5.324958;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000057
       DOS:  cpu time    0.0242: real time    0.0242
    CHARGE:  cpu time    8.5686: real time    8.5917
    MIXING:  cpu time    0.0178: real time    0.0284
    --------------------------------------------
      LOOP:  cpu time  738.5703: real time  745.6309

 eigenvalue-minimisations  : 11640
 total energy-change (2. order) : 0.6361629E+02  (-0.2863684E+02)
 number of electron     553.0000013 magnetization 
 augmentation part       18.0675973 magnetization 

 Broyden mixing:
  rms(total) = 0.48946E+01    rms(broyden)= 0.48918E+01
  rms(prec ) = 0.55904E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.6336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -119922.07968172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1410.29601436
  PAW double counting   =     26202.05770599   -25820.35007363
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7631.99061072
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1108.42264564 eV

  energy without entropy =    -1108.42264564  energy(sigma->0) =    -1108.42264564


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




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


    POTLOK:  cpu time    0.7068: real time    0.7253
    SETDIJ:  cpu time    0.0163: real time    0.0169
     EDDAV:  cpu time  692.5619: real time  699.0510
 BZINTS: Fermi energy: -5.872547;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000193
       DOS:  cpu time    0.0212: real time    0.0213
    CHARGE:  cpu time    8.6610: real time    8.6884
    MIXING:  cpu time    0.0171: real time    0.0172
    --------------------------------------------
      LOOP:  cpu time  701.9843: real time  708.5200

 eigenvalue-minimisations  : 10908
 total energy-change (2. order) : 0.3672801E+02  (-0.1102837E+02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9969289 magnetization 

 Broyden mixing:
  rms(total) = 0.38543E+01    rms(broyden)= 0.38520E+01
  rms(prec ) = 0.42552E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.7743  0.4066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -119928.41292389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1412.27091593
  PAW double counting   =     29759.43404505   -29377.68173086
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7590.94894055
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1071.69463424 eV

  energy without entropy =    -1071.69463424  energy(sigma->0) =    -1071.69463424


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




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


    POTLOK:  cpu time    0.7041: real time    0.7221
    SETDIJ:  cpu time    0.0184: real time    0.0188
     EDDAV:  cpu time  723.1818: real time  730.0670
 BZINTS: Fermi energy: -5.530517;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000004
       DOS:  cpu time    0.0237: real time    0.0238
    CHARGE:  cpu time    8.5770: real time    8.6005
    MIXING:  cpu time    0.0174: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time  732.5225: real time  739.4498

 eigenvalue-minimisations  : 11508
 total energy-change (2. order) :-0.3815210E+00  (-0.6514443E+01)
 number of electron     553.0000009 magnetization 
 augmentation part       19.5094706 magnetization 

 Broyden mixing:
  rms(total) = 0.31587E+01    rms(broyden)= 0.31562E+01
  rms(prec ) = 0.35695E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  1.1350  0.4536  0.3212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -119996.18063776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1417.48693612
  PAW double counting   =     32563.90590803   -32182.54552943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7528.38683229
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1072.07615526 eV

  energy without entropy =    -1072.07615526  energy(sigma->0) =    -1072.07615526


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




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


    POTLOK:  cpu time    0.6959: real time    0.7116
    SETDIJ:  cpu time    0.0161: real time    0.0166
     EDDAV:  cpu time  726.8686: real time  733.3356
 BZINTS: Fermi energy: -5.485078;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000002
       DOS:  cpu time    0.0231: real time    0.0232
    CHARGE:  cpu time    8.6042: real time    8.6285
    MIXING:  cpu time    0.0169: real time    0.0169
    --------------------------------------------
      LOOP:  cpu time  736.2248: real time  742.7324

 eigenvalue-minimisations  : 11580
 total energy-change (2. order) : 0.7690780E+01  (-0.3849947E+01)
 number of electron     553.0000009 magnetization 
 augmentation part       19.6452203 magnetization 

 Broyden mixing:
  rms(total) = 0.28816E+01    rms(broyden)= 0.28792E+01
  rms(prec ) = 0.32831E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6257
  1.3843  0.4398  0.4398  0.2390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120144.10107612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1424.65288567
  PAW double counting   =     35865.85378237   -35485.35390888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7379.08105808
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1064.38537497 eV

  energy without entropy =    -1064.38537497  energy(sigma->0) =    -1064.38537497


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




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


    POTLOK:  cpu time    0.7088: real time    0.7286
    SETDIJ:  cpu time    0.0168: real time    0.0174
     EDDAV:  cpu time  706.0412: real time  713.2307
 BZINTS: Fermi energy: -5.406767;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0229: real time    0.0229
    CHARGE:  cpu time    8.6054: real time    8.6291
    MIXING:  cpu time    0.0277: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time  715.4226: real time  722.6564

 eigenvalue-minimisations  : 11184
 total energy-change (2. order) : 0.7748363E+01  (-0.2213859E+01)
 number of electron     553.0000015 magnetization 
 augmentation part       18.9683928 magnetization 

 Broyden mixing:
  rms(total) = 0.27393E+01    rms(broyden)= 0.27368E+01
  rms(prec ) = 0.30839E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  1.6250  0.4899  0.3681  0.3681  0.1994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120236.93136133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1430.19182136
  PAW double counting   =     38120.03953183   -37740.12518893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7283.45581525
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1056.63701225 eV

  energy without entropy =    -1056.63701225  energy(sigma->0) =    -1056.63701225


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




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


    POTLOK:  cpu time    0.7406: real time    0.7599
    SETDIJ:  cpu time    0.0282: real time    0.0287
     EDDAV:  cpu time  706.7865: real time  712.9948
 BZINTS: Fermi energy: -5.220614;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0229: real time    0.0229
    CHARGE:  cpu time    8.5418: real time    8.5665
    MIXING:  cpu time    0.0178: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time  716.1379: real time  722.3907

 eigenvalue-minimisations  : 11184
 total energy-change (2. order) : 0.9515347E+00  (-0.3734706E+01)
 number of electron     553.0000009 magnetization 
 augmentation part       19.0927901 magnetization 

 Broyden mixing:
  rms(total) = 0.20245E+01    rms(broyden)= 0.20213E+01
  rms(prec ) = 0.23321E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  1.8735  0.6670  0.4272  0.4272  0.1997  0.1997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120266.71219961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1433.35263832
  PAW double counting   =     39714.62268228   -39334.78272897
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7255.80986966
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1055.68547756 eV

  energy without entropy =    -1055.68547756  energy(sigma->0) =    -1055.68547756


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




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


    POTLOK:  cpu time    0.7097: real time    0.7282
    SETDIJ:  cpu time    0.0159: real time    0.0164
     EDDAV:  cpu time  692.4441: real time  698.4657
 BZINTS: Fermi energy: -5.197200;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0223: real time    0.0223
    CHARGE:  cpu time    8.5437: real time    8.5687
    MIXING:  cpu time    0.0253: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time  701.7611: real time  707.8267

 eigenvalue-minimisations  : 10908
 total energy-change (2. order) :-0.7437634E+00  (-0.9413914E+00)
 number of electron     553.0000012 magnetization 
 augmentation part       19.4158366 magnetization 

 Broyden mixing:
  rms(total) = 0.20686E+01    rms(broyden)= 0.20664E+01
  rms(prec ) = 0.24167E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  2.0356  0.7026  0.4615  0.4615  0.2343  0.2343  0.1544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120305.93019558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1436.46458685
  PAW double counting   =     41229.12020763   -40849.34568919
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7220.38215072
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1056.42924093 eV

  energy without entropy =    -1056.42924093  energy(sigma->0) =    -1056.42924093


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




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


    POTLOK:  cpu time    0.6980: real time    0.7176
    SETDIJ:  cpu time    0.0231: real time    0.0235
     EDDAV:  cpu time  714.3947: real time  720.9678
 BZINTS: Fermi energy: -5.131488;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0225: real time    0.0226
    CHARGE:  cpu time    8.5040: real time    8.5310
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time  723.6609: real time  730.2812

 eigenvalue-minimisations  : 11328
 total energy-change (2. order) : 0.4203188E+01  (-0.7115436E+00)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9311051 magnetization 

 Broyden mixing:
  rms(total) = 0.17173E+01    rms(broyden)= 0.17155E+01
  rms(prec ) = 0.20105E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5832
  2.1161  0.8044  0.4302  0.4302  0.2897  0.2897  0.1528  0.1528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120363.52345663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1438.72616686
  PAW double counting   =     42198.90666761   -41819.21941612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7160.76001516
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1052.22605338 eV

  energy without entropy =    -1052.22605338  energy(sigma->0) =    -1052.22605338


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




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


    POTLOK:  cpu time    0.7071: real time    0.7257
    SETDIJ:  cpu time    0.0183: real time    0.0189
     EDDAV:  cpu time  706.0830: real time  712.7664
 BZINTS: Fermi energy: -5.185527;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0220: real time    0.0220
    CHARGE:  cpu time    8.5415: real time    8.5652
    MIXING:  cpu time    0.0179: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time  715.3898: real time  722.1163

 eigenvalue-minimisations  : 11184
 total energy-change (2. order) : 0.1041746E+01  (-0.4626804E+00)
 number of electron     553.0000011 magnetization 
 augmentation part       19.2170148 magnetization 

 Broyden mixing:
  rms(total) = 0.16617E+01    rms(broyden)= 0.16593E+01
  rms(prec ) = 0.19241E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5543
  2.1241  0.7633  0.6616  0.3708  0.3708  0.2159  0.2159  0.1571  0.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120390.20717521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1439.51921599
  PAW double counting   =     42666.70157930   -42286.97264188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7133.86928595
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1051.18430769 eV

  energy without entropy =    -1051.18430769  energy(sigma->0) =    -1051.18430769


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




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


    POTLOK:  cpu time    0.7087: real time    0.7262
    SETDIJ:  cpu time    0.0161: real time    0.0166
     EDDAV:  cpu time  703.5384: real time  710.6685
 BZINTS: Fermi energy: -5.162828;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0220: real time    0.0220
    CHARGE:  cpu time    8.5045: real time    8.5302
    MIXING:  cpu time    0.0183: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time  712.8081: real time  719.9819

 eigenvalue-minimisations  : 11124
 total energy-change (2. order) : 0.7989150E+00  (-0.5370654E+00)
 number of electron     553.0000014 magnetization 
 augmentation part       18.7114213 magnetization 

 Broyden mixing:
  rms(total) = 0.16680E+01    rms(broyden)= 0.16662E+01
  rms(prec ) = 0.19201E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5351
  2.1454  0.8562  0.6233  0.4535  0.4535  0.2189  0.2189  0.1438  0.1438  0.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120390.79856833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1439.81854787
  PAW double counting   =     42799.74460498   -42419.97527662
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7132.81870062
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1050.38539265 eV

  energy without entropy =    -1050.38539265  energy(sigma->0) =    -1050.38539265


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




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


    POTLOK:  cpu time    0.7239: real time    0.7442
    SETDIJ:  cpu time    0.0164: real time    0.0170
     EDDAV:  cpu time  720.3664: real time  727.2215
 BZINTS: Fermi energy: -5.167107;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000004
       DOS:  cpu time    0.0223: real time    0.0223
    CHARGE:  cpu time    8.4985: real time    8.5236
    MIXING:  cpu time    0.0188: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time  729.6464: real time  736.5474

 eigenvalue-minimisations  : 11472
 total energy-change (2. order) : 0.3105983E+00  (-0.4768338E+00)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9297081 magnetization 

 Broyden mixing:
  rms(total) = 0.14195E+01    rms(broyden)= 0.14169E+01
  rms(prec ) = 0.16268E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5280
  2.1428  1.0028  0.6789  0.5043  0.5043  0.2400  0.2400  0.1658  0.1190  0.1190
  0.0911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120405.77938689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1439.98250602
  PAW double counting   =     42931.48144536   -42551.62561304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7117.77774591
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1050.07479438 eV

  energy without entropy =    -1050.07479438  energy(sigma->0) =    -1050.07479438


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




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


    POTLOK:  cpu time    0.7690: real time    0.7871
    SETDIJ:  cpu time    0.0164: real time    0.0169
     EDDAV:  cpu time  701.7479: real time  708.0795
 BZINTS: Fermi energy: -5.090263;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0214: real time    0.0215
    CHARGE:  cpu time    8.4142: real time    8.4396
    MIXING:  cpu time    0.0184: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time  710.9874: real time  717.3631

 eigenvalue-minimisations  : 11088
 total energy-change (2. order) :-0.2070533E-01  (-0.2842891E+00)
 number of electron     553.0000011 magnetization 
 augmentation part       18.8058925 magnetization 

 Broyden mixing:
  rms(total) = 0.14285E+01    rms(broyden)= 0.14266E+01
  rms(prec ) = 0.16362E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4978
  2.1656  1.0724  0.5386  0.5386  0.4795  0.2769  0.2769  0.1876  0.1278  0.1278
  0.1090  0.0727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120417.99638797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.04806893
  PAW double counting   =     43055.71012006   -42675.70949615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7105.79180464
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1050.09549970 eV

  energy without entropy =    -1050.09549970  energy(sigma->0) =    -1050.09549970


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




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


    POTLOK:  cpu time    0.7268: real time    0.7416
    SETDIJ:  cpu time    0.0157: real time    0.0162
     EDDAV:  cpu time  656.4969: real time  661.8800
 BZINTS: Fermi energy: -5.116171;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0222: real time    0.0223
    CHARGE:  cpu time    8.4522: real time    8.4756
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time  665.7324: real time  671.1543

 eigenvalue-minimisations  : 10188
 total energy-change (2. order) : 0.7650782E+00  (-0.3477927E-01)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9036080 magnetization 

 Broyden mixing:
  rms(total) = 0.12150E+01    rms(broyden)= 0.12135E+01
  rms(prec ) = 0.13672E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4630
  2.1601  1.0650  0.5512  0.5512  0.4641  0.2820  0.2820  0.1831  0.1266  0.1266
  0.1106  0.0734  0.0428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120413.92422226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.16141802
  PAW double counting   =     43133.54983620   -42753.49004030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7109.27141327
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1049.33042153 eV

  energy without entropy =    -1049.33042153  energy(sigma->0) =    -1049.33042153


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




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


    POTLOK:  cpu time    0.6994: real time    0.7158
    SETDIJ:  cpu time    0.0169: real time    0.0173
     EDDAV:  cpu time  636.6961: real time  642.4880
 BZINTS: Fermi energy: -5.131835;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0218: real time    0.0219
    CHARGE:  cpu time    8.5482: real time    8.5715
    MIXING:  cpu time    0.0194: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time  646.0019: real time  651.8341

 eigenvalue-minimisations  :  9828
 total energy-change (2. order) : 0.3418567E+00  (-0.4658862E-01)
 number of electron     553.0000012 magnetization 
 augmentation part       18.8491282 magnetization 

 Broyden mixing:
  rms(total) = 0.87393E+00    rms(broyden)= 0.87364E+00
  rms(prec ) = 0.96191E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4445
  2.1622  1.1119  0.5502  0.5502  0.4842  0.2469  0.2469  0.1781  0.1525  0.1525
  0.1111  0.1040  0.1040  0.0688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120415.23604740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.12651579
  PAW double counting   =     43133.51204980   -42753.43339866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7107.60168447
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.98856487 eV

  energy without entropy =    -1048.98856487  energy(sigma->0) =    -1048.98856487


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




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


    POTLOK:  cpu time    0.7126: real time    0.7322
    SETDIJ:  cpu time    0.0235: real time    0.0239
     EDDAV:  cpu time  677.8843: real time  684.2665
 BZINTS: Fermi energy: -5.116273;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0219: real time    0.0219
    CHARGE:  cpu time    8.5754: real time    8.5987
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time  687.2379: real time  693.6634

 eigenvalue-minimisations  : 10620
 total energy-change (2. order) :-0.3209640E-01  (-0.2052975E-01)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9698099 magnetization 

 Broyden mixing:
  rms(total) = 0.97640E+00    rms(broyden)= 0.97604E+00
  rms(prec ) = 0.11145E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4323
  2.1633  1.0978  0.5587  0.5226  0.5226  0.2326  0.2326  0.2496  0.2496  0.1829
  0.1237  0.1237  0.0904  0.0670  0.0670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120416.07141494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.14407348
  PAW double counting   =     43147.48860016   -42767.38070187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7106.84521817
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1049.02066127 eV

  energy without entropy =    -1049.02066127  energy(sigma->0) =    -1049.02066127


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




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


    POTLOK:  cpu time    0.7153: real time    0.7298
    SETDIJ:  cpu time    0.0180: real time    0.0184
     EDDAV:  cpu time  654.8602: real time  660.2649
 BZINTS: Fermi energy: -5.134566;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0219: real time    0.0220
    CHARGE:  cpu time    8.4682: real time    8.5034
    MIXING:  cpu time    0.0195: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time  664.1030: real time  669.5581

 eigenvalue-minimisations  : 10176
 total energy-change (2. order) :-0.4713760E-01  (-0.3858739E-01)
 number of electron     553.0000012 magnetization 
 augmentation part       18.8654259 magnetization 

 Broyden mixing:
  rms(total) = 0.10055E+01    rms(broyden)= 0.10052E+01
  rms(prec ) = 0.11329E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4275
  2.1622  1.1200  0.5509  0.5393  0.5393  0.3458  0.3458  0.2586  0.2586  0.1743
  0.1281  0.1281  0.0812  0.0812  0.0691  0.0576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120416.59057101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.18037553
  PAW double counting   =     43154.64950543   -42774.53400841
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7106.41710048
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1049.06779887 eV

  energy without entropy =    -1049.06779887  energy(sigma->0) =    -1049.06779887


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




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


    POTLOK:  cpu time    0.8583: real time    0.8788
    SETDIJ:  cpu time    0.0158: real time    0.0164
     EDDAV:  cpu time  670.6499: real time  676.6294
 BZINTS: Fermi energy: -5.107872;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0222: real time    0.0222
    CHARGE:  cpu time    8.5675: real time    8.5907
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time  680.1339: real time  686.1579

 eigenvalue-minimisations  : 10488
 total energy-change (2. order) : 0.1082829E+00  (-0.6837382E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.8844625 magnetization 

 Broyden mixing:
  rms(total) = 0.90393E+00    rms(broyden)= 0.90335E+00
  rms(prec ) = 0.10357E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  2.1545  1.1719  0.6178  0.5551  0.5551  0.4960  0.4960  0.2664  0.2664  0.1753
  0.1531  0.1203  0.1203  0.0810  0.0810  0.0686  0.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120416.44916600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.21615581
  PAW double counting   =     43160.57426421   -42780.42098207
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7106.52378803
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.95951601 eV

  energy without entropy =    -1048.95951601  energy(sigma->0) =    -1048.95951601


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




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


    POTLOK:  cpu time    0.7109: real time    0.7312
    SETDIJ:  cpu time    0.0168: real time    0.0172
     EDDAV:  cpu time  733.4335: real time  740.3462
 BZINTS: Fermi energy: -5.088172;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0213
    CHARGE:  cpu time    8.6385: real time    8.6621
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time  742.8415: real time  749.7986

 eigenvalue-minimisations  : 11724
 total energy-change (2. order) :-0.2778498E+00  (-0.9200513E-01)
 number of electron     553.0000010 magnetization 
 augmentation part       18.8169095 magnetization 

 Broyden mixing:
  rms(total) = 0.11651E+01    rms(broyden)= 0.11639E+01
  rms(prec ) = 0.13511E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4389
  2.1154  1.2408  0.7770  0.7770  0.5369  0.4631  0.4631  0.2643  0.2643  0.2026
  0.1703  0.1263  0.1263  0.0964  0.0798  0.0798  0.0655  0.0511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120423.31776965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.31737041
  PAW double counting   =     43182.81818603   -42802.61652377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7100.08262890
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1049.23736581 eV

  energy without entropy =    -1049.23736581  energy(sigma->0) =    -1049.23736581


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




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


    POTLOK:  cpu time    0.7179: real time    0.7321
    SETDIJ:  cpu time    0.0162: real time    0.0167
     EDDAV:  cpu time  716.2630: real time  723.1445
 BZINTS: Fermi energy: -5.094175;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0215: real time    0.0215
    CHARGE:  cpu time    8.6337: real time    8.6571
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time  725.6737: real time  732.5935

 eigenvalue-minimisations  : 11400
 total energy-change (2. order) : 0.2558037E+00  (-0.7346876E-01)
 number of electron     553.0000012 magnetization 
 augmentation part       18.8810457 magnetization 

 Broyden mixing:
  rms(total) = 0.91709E+00    rms(broyden)= 0.91485E+00
  rms(prec ) = 0.10134E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4429
  2.0293  1.5966  0.8908  0.8908  0.3936  0.3936  0.4062  0.4062  0.2464  0.2464
  0.1705  0.1293  0.1293  0.1122  0.1022  0.0776  0.0776  0.0653  0.0517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120427.64139488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.31647496
  PAW double counting   =     43189.58430675   -42809.29551408
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7095.58943491
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.98156208 eV

  energy without entropy =    -1048.98156208  energy(sigma->0) =    -1048.98156208


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




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


    POTLOK:  cpu time    0.7072: real time    0.7248
    SETDIJ:  cpu time    0.0236: real time    0.0241
     EDDAV:  cpu time  688.0859: real time  693.9399
 BZINTS: Fermi energy: -5.068951;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0219: real time    0.0219
    CHARGE:  cpu time    8.5916: real time    8.6598
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time  697.4524: real time  703.3927

 eigenvalue-minimisations  : 10836
 total energy-change (2. order) :-0.1673047E+00  (-0.1321599E+00)
 number of electron     553.0000013 magnetization 
 augmentation part       18.8288628 magnetization 

 Broyden mixing:
  rms(total) = 0.14202E+01    rms(broyden)= 0.14182E+01
  rms(prec ) = 0.15850E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4301
  1.8713  1.8713  0.9013  0.9013  0.4519  0.3633  0.3633  0.3287  0.2796  0.2796
  0.1656  0.1347  0.1256  0.1256  0.1050  0.0791  0.0791  0.0654  0.0567  0.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120434.57885238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.40819963
  PAW double counting   =     43210.73021680   -42830.35458317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7088.99784777
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1049.14886682 eV

  energy without entropy =    -1049.14886682  energy(sigma->0) =    -1049.14886682


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




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


    POTLOK:  cpu time    0.7408: real time    0.7577
    SETDIJ:  cpu time    0.0164: real time    0.0169
     EDDAV:  cpu time  633.6109: real time  638.9513
 BZINTS: Fermi energy: -5.063646;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0214
    CHARGE:  cpu time    8.5057: real time    8.7445
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time  642.9176: real time  648.5144

 eigenvalue-minimisations  :  9780
 total energy-change (2. order) : 0.4151126E+00  (-0.5646972E-01)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9873527 magnetization 

 Broyden mixing:
  rms(total) = 0.97099E+00    rms(broyden)= 0.97008E+00
  rms(prec ) = 0.10733E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4166
  1.9183  1.9183  0.9784  0.6195  0.6195  0.3377  0.3377  0.2998  0.2998  0.2955
  0.1896  0.1405  0.1405  0.1140  0.1140  0.0866  0.0866  0.0670  0.0670  0.0649
  0.0521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120436.58678422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.45562864
  PAW double counting   =     43211.16839661   -42830.76426696
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7086.65072838
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73375423 eV

  energy without entropy =    -1048.73375423  energy(sigma->0) =    -1048.73375423


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




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


    POTLOK:  cpu time    0.8829: real time    0.9254
    SETDIJ:  cpu time    0.0156: real time    0.0160
     EDDAV:  cpu time  615.0732: real time  620.7350
 BZINTS: Fermi energy: -5.055391;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0212: real time    0.0213
    CHARGE:  cpu time    8.4846: real time    8.5090
    MIXING:  cpu time    0.0231: real time    0.0232
    --------------------------------------------
      LOOP:  cpu time  624.5006: real time  630.2299

 eigenvalue-minimisations  :  9432
 total energy-change (2. order) :-0.1686774E-02  (-0.3051853E-01)
 number of electron     553.0000013 magnetization 
 augmentation part       18.8261014 magnetization 

 Broyden mixing:
  rms(total) = 0.94863E+00    rms(broyden)= 0.94798E+00
  rms(prec ) = 0.10385E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4086
  1.9129  1.9129  1.0343  0.6326  0.6326  0.3580  0.3580  0.3043  0.3043  0.2396
  0.2396  0.1670  0.1670  0.1224  0.1224  0.0829  0.0829  0.0711  0.0711  0.0612
  0.0612  0.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120437.67039346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.48171567
  PAW double counting   =     43212.30518413   -42831.89493096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7085.60101646
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73544100 eV

  energy without entropy =    -1048.73544100  energy(sigma->0) =    -1048.73544100


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




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


    POTLOK:  cpu time    0.7122: real time    0.7323
    SETDIJ:  cpu time    0.0160: real time    0.0165
     EDDAV:  cpu time  640.9209: real time  646.5493
 BZINTS: Fermi energy: -5.052284;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0212: real time    0.0212
    CHARGE:  cpu time    8.4998: real time    8.5611
    MIXING:  cpu time    0.0310: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time  650.2011: real time  655.9115

 eigenvalue-minimisations  :  9900
 total energy-change (2. order) :-0.1715055E-01  (-0.2329670E-01)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9771465 magnetization 

 Broyden mixing:
  rms(total) = 0.10016E+01    rms(broyden)= 0.10007E+01
  rms(prec ) = 0.11137E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4133
  1.9778  1.9778  0.8947  0.7441  0.5337  0.4161  0.4161  0.4029  0.4029  0.2959
  0.2446  0.2055  0.1512  0.1222  0.1222  0.1268  0.0814  0.0814  0.0714  0.0714
  0.0635  0.0547  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120439.13951698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.51622427
  PAW double counting   =     43215.92410921   -42835.50818325
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7084.18922487
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.75259155 eV

  energy without entropy =    -1048.75259155  energy(sigma->0) =    -1048.75259155


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




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


    POTLOK:  cpu time    0.7209: real time    0.7389
    SETDIJ:  cpu time    0.0163: real time    0.0167
     EDDAV:  cpu time  618.0336: real time  623.1343
 BZINTS: Fermi energy: -5.049158;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0212: real time    0.0213
    CHARGE:  cpu time    8.5148: real time    8.7335
    MIXING:  cpu time    0.0405: real time    0.0444
    --------------------------------------------
      LOOP:  cpu time  627.3474: real time  632.6891

 eigenvalue-minimisations  :  9456
 total energy-change (2. order) : 0.1002469E+00  (-0.4999222E-02)
 number of electron     553.0000011 magnetization 
 augmentation part       18.8778924 magnetization 

 Broyden mixing:
  rms(total) = 0.72914E+00    rms(broyden)= 0.72841E+00
  rms(prec ) = 0.82445E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4116
  1.9797  1.9797  0.8619  0.8619  0.4717  0.4717  0.5397  0.4306  0.4306  0.2355
  0.2355  0.2054  0.2054  0.1560  0.1239  0.1239  0.0935  0.0828  0.0828  0.0719
  0.0719  0.0609  0.0548  0.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120442.79102099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.53626383
  PAW double counting   =     43225.18512471   -42844.75014290
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7080.47656939
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.65234466 eV

  energy without entropy =    -1048.65234466  energy(sigma->0) =    -1048.65234466


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




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


    POTLOK:  cpu time    0.7002: real time    0.7199
    SETDIJ:  cpu time    0.0228: real time    0.0232
     EDDAV:  cpu time  626.5175: real time  632.2641
 BZINTS: Fermi energy: -5.046926;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0215: real time    0.0215
    CHARGE:  cpu time    8.4441: real time    8.5022
    MIXING:  cpu time    0.0251: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time  635.7312: real time  641.5561

 eigenvalue-minimisations  :  9636
 total energy-change (2. order) : 0.2169175E-02  (-0.1470305E-01)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9938829 magnetization 

 Broyden mixing:
  rms(total) = 0.56488E+00    rms(broyden)= 0.56435E+00
  rms(prec ) = 0.63789E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4105
  2.0304  2.0304  0.9579  0.7481  0.5054  0.5054  0.5607  0.4457  0.4457  0.2611
  0.2611  0.2578  0.1743  0.1385  0.1385  0.1230  0.1230  0.0824  0.0824  0.0827
  0.0722  0.0722  0.0604  0.0552  0.0471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120443.91213710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.50830935
  PAW double counting   =     43226.25763443   -42845.81278728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7079.33519495
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.65017548 eV

  energy without entropy =    -1048.65017548  energy(sigma->0) =    -1048.65017548


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




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


    POTLOK:  cpu time    0.6965: real time    0.7110
    SETDIJ:  cpu time    0.0171: real time    0.0175
     EDDAV:  cpu time  626.3343: real time  632.5417
 BZINTS: Fermi energy: -5.037744;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0212: real time    0.0213
    CHARGE:  cpu time    8.5006: real time    8.5275
    MIXING:  cpu time    0.0256: real time    0.0257
    --------------------------------------------
      LOOP:  cpu time  635.5954: real time  641.8446

 eigenvalue-minimisations  :  9636
 total energy-change (2. order) :-0.2773792E-01  (-0.2910659E-01)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9527179 magnetization 

 Broyden mixing:
  rms(total) = 0.60337E+00    rms(broyden)= 0.60184E+00
  rms(prec ) = 0.70404E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4077
  2.0366  2.0366  0.9094  0.9094  0.4881  0.4881  0.4693  0.4693  0.4025  0.4025
  0.2877  0.2877  0.2112  0.1566  0.1566  0.1214  0.1214  0.1019  0.0822  0.0822
  0.0719  0.0719  0.0733  0.0606  0.0551  0.0470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120448.87947165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.56471535
  PAW double counting   =     43231.74060081   -42851.28255192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7074.46520607
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.67791341 eV

  energy without entropy =    -1048.67791341  energy(sigma->0) =    -1048.67791341


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




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


    POTLOK:  cpu time    0.6940: real time    0.7131
    SETDIJ:  cpu time    0.0190: real time    0.0197
     EDDAV:  cpu time  640.2363: real time  646.7561
 BZINTS: Fermi energy: -5.039562;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0211: real time    0.0211
    CHARGE:  cpu time    8.5427: real time    8.5677
    MIXING:  cpu time    0.0279: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time  649.5409: real time  656.1057

 eigenvalue-minimisations  :  9912
 total energy-change (2. order) :-0.7389739E-02  (-0.1775148E-01)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9531138 magnetization 

 Broyden mixing:
  rms(total) = 0.55894E+00    rms(broyden)= 0.55837E+00
  rms(prec ) = 0.65245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4016
  2.1003  2.1003  0.9095  0.6046  0.6046  0.4710  0.4710  0.4806  0.4806  0.3995
  0.3995  0.2628  0.2390  0.1876  0.1306  0.1306  0.1212  0.1212  0.0920  0.0814
  0.0814  0.0701  0.0701  0.0713  0.0610  0.0550  0.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120451.19153762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.57210244
  PAW double counting   =     43237.02055715   -42856.55473602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7072.17568918
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.68530314 eV

  energy without entropy =    -1048.68530314  energy(sigma->0) =    -1048.68530314


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




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


    POTLOK:  cpu time    0.6981: real time    0.7126
    SETDIJ:  cpu time    0.0162: real time    0.0167
     EDDAV:  cpu time  642.7434: real time  648.8363
 BZINTS: Fermi energy: -5.037389;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0216: real time    0.0216
    CHARGE:  cpu time    8.5102: real time    8.5673
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time  652.0168: real time  658.1819

 eigenvalue-minimisations  :  9948
 total energy-change (2. order) :-0.1870057E-01  (-0.6407403E-02)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9022946 magnetization 

 Broyden mixing:
  rms(total) = 0.61333E+00    rms(broyden)= 0.61286E+00
  rms(prec ) = 0.71090E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4011
  2.1318  2.1318  0.9773  0.7087  0.7087  0.4833  0.4833  0.4429  0.4429  0.3981
  0.3981  0.2521  0.2521  0.1916  0.1379  0.1379  0.1210  0.1210  0.0917  0.0917
  0.0811  0.0811  0.0713  0.0713  0.0603  0.0603  0.0544  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120455.21457814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.64316853
  PAW double counting   =     43245.67567882   -42865.20458260
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7068.24769040
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.70400372 eV

  energy without entropy =    -1048.70400372  energy(sigma->0) =    -1048.70400372


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




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


    POTLOK:  cpu time    0.6973: real time    0.7147
    SETDIJ:  cpu time    0.0164: real time    0.0168
     EDDAV:  cpu time  641.2375: real time  647.8788
 BZINTS: Fermi energy: -5.027337;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0214
    CHARGE:  cpu time    8.4702: real time    8.5445
    MIXING:  cpu time    0.0280: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time  650.4707: real time  657.2043

 eigenvalue-minimisations  :  9948
 total energy-change (2. order) : 0.6009811E-01  (-0.6681325E-02)
 number of electron     553.0000011 magnetization 
 augmentation part       18.8951336 magnetization 

 Broyden mixing:
  rms(total) = 0.43588E+00    rms(broyden)= 0.43512E+00
  rms(prec ) = 0.50977E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4033
  2.1705  2.1705  1.0246  0.7696  0.7696  0.4854  0.4854  0.4164  0.4164  0.4152
  0.4152  0.2644  0.2644  0.1682  0.1682  0.1606  0.1606  0.1213  0.1213  0.1061
  0.0911  0.0810  0.0810  0.0710  0.0710  0.0633  0.0633  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120455.81359474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.66498129
  PAW double counting   =     43242.23182563   -42861.75063183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7067.62048603
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.64390561 eV

  energy without entropy =    -1048.64390561  energy(sigma->0) =    -1048.64390561


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.7423: real time    0.7622
    SETDIJ:  cpu time    0.0167: real time    0.0171
     EDDAV:  cpu time  602.5990: real time  608.3911
 BZINTS: Fermi energy: -5.023658;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0212: real time    0.0213
    CHARGE:  cpu time    8.5103: real time    8.5361
    MIXING:  cpu time    0.0292: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time  611.9187: real time  617.7571

 eigenvalue-minimisations  :  9168
 total energy-change (2. order) :-0.1431249E-01  (-0.8439341E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9449153 magnetization 

 Broyden mixing:
  rms(total) = 0.45053E+00    rms(broyden)= 0.44996E+00
  rms(prec ) = 0.52667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3995
  2.1865  2.1865  0.8869  0.8140  0.8140  0.4965  0.4965  0.5301  0.4254  0.4254
  0.3207  0.3207  0.2369  0.2369  0.2250  0.1462  0.1379  0.1379  0.1195  0.1195
  0.0994  0.0813  0.0813  0.0917  0.0714  0.0714  0.0623  0.0623  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120459.54682057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.69324838
  PAW double counting   =     43243.99132855   -42863.50357522
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7063.93639931
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.65821809 eV

  energy without entropy =    -1048.65821809  energy(sigma->0) =    -1048.65821809


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.6913: real time    0.7072
    SETDIJ:  cpu time    0.0164: real time    0.0169
     EDDAV:  cpu time  589.2697: real time  595.0688
 BZINTS: Fermi energy: -5.017451;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0214
    CHARGE:  cpu time    8.5626: real time    8.5876
    MIXING:  cpu time    0.0295: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time  598.5908: real time  604.4315

 eigenvalue-minimisations  :  8904
 total energy-change (2. order) : 0.7965921E-02  (-0.1673637E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.8866874 magnetization 

 Broyden mixing:
  rms(total) = 0.19650E+00    rms(broyden)= 0.19593E+00
  rms(prec ) = 0.22587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4100
  2.2322  2.2322  0.9396  0.9396  0.7566  0.7566  0.5070  0.5070  0.4286  0.4286
  0.3359  0.3359  0.2929  0.2929  0.1871  0.1871  0.1186  0.1186  0.1253  0.1253
  0.1229  0.1229  0.0814  0.0814  0.0846  0.0716  0.0716  0.0622  0.0622  0.0546
  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120460.99585860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.71627833
  PAW double counting   =     43243.06494414   -42862.57266991
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7062.50694621
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.65025217 eV

  energy without entropy =    -1048.65025217  energy(sigma->0) =    -1048.65025217


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.7314: real time    0.7488
    SETDIJ:  cpu time    0.0164: real time    0.0168
     EDDAV:  cpu time  613.3492: real time  619.2556
 BZINTS: Fermi energy: -5.010588;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0217: real time    0.0218
    CHARGE:  cpu time    8.5056: real time    8.5906
    MIXING:  cpu time    0.0302: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time  622.6546: real time  628.6640

 eigenvalue-minimisations  :  9384
 total energy-change (2. order) :-0.3130523E-01  (-0.1009125E-01)
 number of electron     553.0000011 magnetization 
 augmentation part       19.0196289 magnetization 

 Broyden mixing:
  rms(total) = 0.52315E+00    rms(broyden)= 0.52234E+00
  rms(prec ) = 0.60267E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4097
  2.2752  2.2752  1.0171  1.0171  0.7357  0.7357  0.5039  0.5039  0.4414  0.4414
  0.3698  0.3698  0.2767  0.2767  0.1812  0.1779  0.1779  0.1429  0.1429  0.1193
  0.1193  0.0991  0.0991  0.0813  0.0813  0.0790  0.0715  0.0715  0.0621  0.0621
  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120464.41829781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.74766184
  PAW double counting   =     43238.08456270   -42857.58394778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7059.15553643
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.68155741 eV

  energy without entropy =    -1048.68155741  energy(sigma->0) =    -1048.68155741


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.7219: real time    0.7369
    SETDIJ:  cpu time    0.0173: real time    0.0180
     EDDAV:  cpu time  593.7685: real time  599.3857
 BZINTS: Fermi energy: -5.007716;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0216: real time    0.0217
    CHARGE:  cpu time    8.5678: real time    8.5912
    MIXING:  cpu time    0.0330: real time    0.0331
    --------------------------------------------
      LOOP:  cpu time  603.1302: real time  608.7866

 eigenvalue-minimisations  :  8988
 total energy-change (2. order) : 0.2889016E-01  (-0.3516602E-02)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9437981 magnetization 

 Broyden mixing:
  rms(total) = 0.37516E+00    rms(broyden)= 0.37452E+00
  rms(prec ) = 0.44108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4105
  2.2985  2.2985  0.9987  0.9987  0.7942  0.7942  0.5076  0.5076  0.4383  0.4383
  0.4222  0.4222  0.2786  0.2786  0.2665  0.1735  0.1467  0.1467  0.1438  0.1438
  0.1199  0.1199  0.0985  0.0985  0.0814  0.0814  0.0808  0.0716  0.0716  0.0621
  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120466.59149499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.77943284
  PAW double counting   =     43232.88313125   -42852.37892760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7056.98880883
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.65266724 eV

  energy without entropy =    -1048.65266724  energy(sigma->0) =    -1048.65266724


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.7005: real time    0.7153
    SETDIJ:  cpu time    0.0163: real time    0.0167
     EDDAV:  cpu time  611.3687: real time  617.2739
 BZINTS: Fermi energy: -5.000468;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0215: real time    0.0215
    CHARGE:  cpu time    8.5301: real time    8.5860
    MIXING:  cpu time    0.0334: real time    0.0335
    --------------------------------------------
      LOOP:  cpu time  620.6705: real time  626.6469

 eigenvalue-minimisations  :  9336
 total energy-change (2. order) :-0.9029519E-02  (-0.1880660E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9191441 magnetization 

 Broyden mixing:
  rms(total) = 0.17568E+00    rms(broyden)= 0.17498E+00
  rms(prec ) = 0.20807E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  2.3112  2.3112  1.1308  1.1308  0.7264  0.7264  0.5043  0.5043  0.4804  0.4804
  0.4276  0.4276  0.2962  0.2681  0.2681  0.2002  0.1777  0.1572  0.1425  0.1425
  0.1197  0.1197  0.1062  0.1062  0.0814  0.0814  0.0941  0.0818  0.0716  0.0716
  0.0621  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120468.51569191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.79406164
  PAW double counting   =     43228.80937101   -42848.30221814
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7055.09121944
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.66169676 eV

  energy without entropy =    -1048.66169676  energy(sigma->0) =    -1048.66169676


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.7181: real time    0.7342
    SETDIJ:  cpu time    0.0163: real time    0.0168
     EDDAV:  cpu time  602.8657: real time  608.3683
 BZINTS: Fermi energy: -4.994770;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0212: real time    0.0213
    CHARGE:  cpu time    8.5451: real time    8.6643
    MIXING:  cpu time    0.0413: real time    0.0416
    --------------------------------------------
      LOOP:  cpu time  612.2077: real time  617.8464

 eigenvalue-minimisations  :  9180
 total energy-change (2. order) :-0.1134171E-01  (-0.1971311E-02)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9433976 magnetization 

 Broyden mixing:
  rms(total) = 0.22494E+00    rms(broyden)= 0.22426E+00
  rms(prec ) = 0.25653E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4271
  2.3770  2.3770  1.3277  1.3277  0.7500  0.7500  0.5073  0.5073  0.5285  0.5285
  0.4589  0.4589  0.3201  0.3201  0.2453  0.2453  0.1897  0.1686  0.1308  0.1308
  0.1196  0.1196  0.1206  0.1206  0.1025  0.1025  0.0814  0.0814  0.0816  0.0716
  0.0716  0.0621  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120470.22950292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.80870558
  PAW double counting   =     43227.29771947   -42846.78813774
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7053.40582294
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.67303847 eV

  energy without entropy =    -1048.67303847  energy(sigma->0) =    -1048.67303847


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.7101: real time    0.7617
    SETDIJ:  cpu time    0.0308: real time    0.0371
     EDDAV:  cpu time  620.7855: real time  626.2595
 BZINTS: Fermi energy: -4.986007;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0213
    CHARGE:  cpu time    8.5812: real time    8.6044
    MIXING:  cpu time    0.0450: real time    0.0451
    --------------------------------------------
      LOOP:  cpu time  630.1739: real time  635.7291

 eigenvalue-minimisations  :  9516
 total energy-change (2. order) :-0.1032868E-01  (-0.4061683E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.8900687 magnetization 

 Broyden mixing:
  rms(total) = 0.23610E+00    rms(broyden)= 0.23555E+00
  rms(prec ) = 0.27507E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4407
  2.4744  2.4744  1.4288  1.4288  0.7866  0.7866  0.6175  0.5057  0.5057  0.4834
  0.4834  0.4415  0.4415  0.2933  0.2933  0.2527  0.2527  0.1871  0.1620  0.1359
  0.1359  0.1388  0.1195  0.1195  0.1059  0.0987  0.0987  0.0814  0.0814  0.0821
  0.0716  0.0716  0.0621  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120475.26884686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.84729354
  PAW double counting   =     43220.38734713   -42839.87452612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7048.41863492
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.68336715 eV

  energy without entropy =    -1048.68336715  energy(sigma->0) =    -1048.68336715


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.7023: real time    0.7167
    SETDIJ:  cpu time    0.0243: real time    0.0247
     EDDAV:  cpu time  639.0860: real time  645.8757
 BZINTS: Fermi energy: -4.982066;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0211: real time    0.0211
    CHARGE:  cpu time    8.5832: real time    8.6065
    MIXING:  cpu time    0.0383: real time    0.0383
    --------------------------------------------
      LOOP:  cpu time  648.4551: real time  655.2831

 eigenvalue-minimisations  :  9888
 total energy-change (2. order) :-0.9505750E-02  (-0.1844340E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.8865812 magnetization 

 Broyden mixing:
  rms(total) = 0.24504E+00    rms(broyden)= 0.24477E+00
  rms(prec ) = 0.27634E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4440
  2.5289  2.5289  1.2792  1.2792  1.0057  1.0057  0.6060  0.5060  0.5060  0.4740
  0.4740  0.4427  0.4427  0.3393  0.3041  0.3041  0.2400  0.2400  0.1988  0.1563
  0.1404  0.1341  0.1341  0.1194  0.1194  0.1068  0.0999  0.0999  0.0814  0.0814
  0.0820  0.0716  0.0716  0.0621  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120479.71929784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.88932927
  PAW double counting   =     43216.82202272   -42836.30808039
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7044.02084674
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.69287291 eV

  energy without entropy =    -1048.69287291  energy(sigma->0) =    -1048.69287291


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.7024: real time    0.7182
    SETDIJ:  cpu time    0.0245: real time    0.0252
     EDDAV:  cpu time  625.0263: real time  630.8380
 BZINTS: Fermi energy: -4.976079;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0214: real time    0.0214
    CHARGE:  cpu time    8.6187: real time    8.6422
    MIXING:  cpu time    0.0403: real time    0.0404
    --------------------------------------------
      LOOP:  cpu time  634.4335: real time  640.2855

 eigenvalue-minimisations  :  9600
 total energy-change (2. order) : 0.6572340E-03  (-0.2562177E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9423508 magnetization 

 Broyden mixing:
  rms(total) = 0.31806E+00    rms(broyden)= 0.31715E+00
  rms(prec ) = 0.35639E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4408
  2.5559  2.5559  1.3570  1.3570  0.9826  0.9826  0.5046  0.5046  0.5386  0.5386
  0.4312  0.4312  0.4333  0.4333  0.3032  0.3032  0.2396  0.2396  0.1976  0.1501
  0.1443  0.1443  0.1330  0.1330  0.1196  0.1196  0.1044  0.1000  0.1000  0.0814
  0.0814  0.0820  0.0716  0.0716  0.0621  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120481.34417401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.90488670
  PAW double counting   =     43213.37969339   -42832.86369507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7042.41292675
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.69221567 eV

  energy without entropy =    -1048.69221567  energy(sigma->0) =    -1048.69221567


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time    0.7331: real time    0.7520
    SETDIJ:  cpu time    0.0166: real time    0.0175
     EDDAV:  cpu time  608.5906: real time  613.9160
 BZINTS: Fermi energy: -4.974333;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0221: real time    0.0222
    CHARGE:  cpu time    8.5699: real time    8.5945
    MIXING:  cpu time    0.0417: real time    0.0418
    --------------------------------------------
      LOOP:  cpu time  617.9741: real time  623.3439

 eigenvalue-minimisations  :  9276
 total energy-change (2. order) : 0.3102608E-02  (-0.1756887E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9026324 magnetization 

 Broyden mixing:
  rms(total) = 0.22522E+00    rms(broyden)= 0.22428E+00
  rms(prec ) = 0.24828E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4510
  2.6426  2.6426  1.5290  1.5290  0.8981  0.8981  0.5062  0.5062  0.6061  0.6061
  0.4410  0.4410  0.4487  0.4487  0.2965  0.2965  0.2725  0.2436  0.2436  0.2079
  0.1680  0.1458  0.1458  0.1335  0.1335  0.1195  0.1195  0.1056  0.1001  0.1001
  0.0814  0.0814  0.0820  0.0716  0.0716  0.0621  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120482.52955808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.91147622
  PAW double counting   =     43211.89746976   -42831.38090124
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7041.23159980
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.68911306 eV

  energy without entropy =    -1048.68911306  energy(sigma->0) =    -1048.68911306


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time    0.7151: real time    0.7342
    SETDIJ:  cpu time    0.0159: real time    0.0164
     EDDAV:  cpu time  612.9182: real time  619.1916
 BZINTS: Fermi energy: -4.967220;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0214: real time    0.0215
    CHARGE:  cpu time    8.4575: real time    8.7295
    MIXING:  cpu time    0.0432: real time    0.0433
    --------------------------------------------
      LOOP:  cpu time  622.1714: real time  628.7364

 eigenvalue-minimisations  :  9384
 total energy-change (2. order) :-0.1353165E-01  (-0.1731560E-02)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9054107 magnetization 

 Broyden mixing:
  rms(total) = 0.22188E+00    rms(broyden)= 0.22151E+00
  rms(prec ) = 0.25755E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4554
  2.7605  2.7605  1.7191  1.2961  0.9460  0.9460  0.6629  0.6629  0.5059  0.5059
  0.4588  0.4588  0.4312  0.4312  0.3184  0.3184  0.2882  0.2592  0.2592  0.1870
  0.1620  0.1620  0.1456  0.1456  0.1331  0.1331  0.1195  0.1195  0.1053  0.1000
  0.1000  0.0814  0.0814  0.0820  0.0716  0.0716  0.0621  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120485.16864625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.92715359
  PAW double counting   =     43209.20657830   -42828.68882642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7038.62290401
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.70264471 eV

  energy without entropy =    -1048.70264471  energy(sigma->0) =    -1048.70264471


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time    0.6994: real time    0.7163
    SETDIJ:  cpu time    0.0242: real time    0.0251
     EDDAV:  cpu time  635.7188: real time  640.9618
 BZINTS: Fermi energy: -4.965721;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0213
    CHARGE:  cpu time    8.5529: real time    8.5812
    MIXING:  cpu time    0.0455: real time    0.0456
    --------------------------------------------
      LOOP:  cpu time  645.0621: real time  650.3513

 eigenvalue-minimisations  :  9792
 total energy-change (2. order) :-0.4825632E-02  (-0.1418722E-02)
 number of electron     553.0000011 magnetization 
 augmentation part       18.8982078 magnetization 

 Broyden mixing:
  rms(total) = 0.14884E+00    rms(broyden)= 0.14836E+00
  rms(prec ) = 0.16613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4621
  2.8223  2.7908  1.7801  1.3568  1.0299  1.0299  0.7006  0.7006  0.5059  0.5059
  0.4938  0.4938  0.4299  0.4299  0.3117  0.3117  0.2938  0.2649  0.2649  0.2145
  0.1646  0.1646  0.1644  0.1332  0.1332  0.1542  0.1428  0.1195  0.1195  0.1053
  0.1000  0.1000  0.0814  0.0814  0.0820  0.0716  0.0716  0.0621  0.0621  0.0546
  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120487.11805262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.93570709
  PAW double counting   =     43207.41108974   -42826.89177319
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7036.68844142
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.70747034 eV

  energy without entropy =    -1048.70747034  energy(sigma->0) =    -1048.70747034


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time    0.6891: real time    0.7042
    SETDIJ:  cpu time    0.0162: real time    0.0167
     EDDAV:  cpu time  610.1689: real time  615.7012
 BZINTS: Fermi energy: -4.961943;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0220: real time    0.0222
    CHARGE:  cpu time    8.4872: real time    8.5104
    MIXING:  cpu time    0.0477: real time    0.0479
    --------------------------------------------
      LOOP:  cpu time  619.4311: real time  625.0026

 eigenvalue-minimisations  :  9300
 total energy-change (2. order) :-0.3321461E-02  (-0.4001188E-03)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9040022 magnetization 

 Broyden mixing:
  rms(total) = 0.10867E+00    rms(broyden)= 0.10848E+00
  rms(prec ) = 0.12297E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4670
  2.8435  2.8435  1.6221  1.6221  1.0264  1.0264  0.7873  0.6195  0.6195  0.5059
  0.5059  0.4347  0.4347  0.4328  0.4328  0.3107  0.3107  0.2867  0.2867  0.2406
  0.2144  0.2144  0.1577  0.1333  0.1333  0.1195  0.1195  0.1383  0.1383  0.1329
  0.1053  0.1000  0.1000  0.0814  0.0814  0.0820  0.0716  0.0716  0.0621  0.0621
  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120488.51544407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.93999480
  PAW double counting   =     43206.80441296   -42826.28400108
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7035.29975449
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.71079180 eV

  energy without entropy =    -1048.71079180  energy(sigma->0) =    -1048.71079180


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time    0.7159: real time    0.7352
    SETDIJ:  cpu time    0.0298: real time    0.0303
     EDDAV:  cpu time  667.9505: real time  674.0894
 BZINTS: Fermi energy: -4.959242;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0219: real time    0.0220
    CHARGE:  cpu time    8.5574: real time    8.5810
    MIXING:  cpu time    0.0498: real time    0.0501
    --------------------------------------------
      LOOP:  cpu time  677.3253: real time  683.5081

 eigenvalue-minimisations  : 10440
 total energy-change (2. order) :-0.8220759E-02  (-0.4557410E-03)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9164803 magnetization 

 Broyden mixing:
  rms(total) = 0.26624E+00    rms(broyden)= 0.26587E+00
  rms(prec ) = 0.30686E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4704
  3.1165  2.6755  1.5809  1.5809  1.1101  1.1101  0.9263  0.6285  0.6285  0.5061
  0.5061  0.4465  0.4465  0.3975  0.3975  0.3569  0.3569  0.3093  0.3093  0.2423
  0.2423  0.1955  0.1601  0.1601  0.1546  0.1333  0.1333  0.1399  0.1195  0.1195
  0.1176  0.1050  0.1000  0.1000  0.0814  0.0814  0.0820  0.0716  0.0716  0.0621
  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120490.18359279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94265490
  PAW double counting   =     43206.23130554   -42825.70963466
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7033.64374563
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.71901256 eV

  energy without entropy =    -1048.71901256  energy(sigma->0) =    -1048.71901256


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time    0.7014: real time    0.7162
    SETDIJ:  cpu time    0.0218: real time    0.0225
     EDDAV:  cpu time  598.0862: real time  603.7667
 BZINTS: Fermi energy: -4.956845;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0215: real time    0.0215
    CHARGE:  cpu time    8.5908: real time    8.6582
    MIXING:  cpu time    0.0522: real time    0.0523
    --------------------------------------------
      LOOP:  cpu time  607.4738: real time  613.2375

 eigenvalue-minimisations  :  9072
 total energy-change (2. order) : 0.5376226E-02  (-0.2688616E-03)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9044343 magnetization 

 Broyden mixing:
  rms(total) = 0.22447E+00    rms(broyden)= 0.22425E+00
  rms(prec ) = 0.26286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4822
  3.6353  2.6014  1.6919  1.6919  0.8974  0.8974  0.7931  0.7931  0.6910  0.6910
  0.5060  0.5060  0.4442  0.4442  0.4740  0.3827  0.3827  0.3195  0.3195  0.2551
  0.2551  0.1776  0.1776  0.1787  0.1787  0.1334  0.1334  0.1484  0.1195  0.1195
  0.1343  0.1259  0.1051  0.1000  0.1000  0.0814  0.0814  0.0820  0.0716  0.0716
  0.0621  0.0621  0.0546  0.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120491.07574770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.95273796
  PAW double counting   =     43205.82435033   -42825.30226405
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7032.75671295
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.71363634 eV

  energy without entropy =    -1048.71363634  energy(sigma->0) =    -1048.71363634


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time    0.9697: real time    1.1179
    SETDIJ:  cpu time    0.0164: real time    0.0171
     EDDAV:  cpu time  620.2803: real time  625.3311
 BZINTS: Fermi energy: -4.954612;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0213
    CHARGE:  cpu time    8.6013: real time    8.6506
    MIXING:  cpu time    0.0480: real time    0.0481
    --------------------------------------------
      LOOP:  cpu time  629.9369: real time  635.1861

 eigenvalue-minimisations  :  9492
 total energy-change (2. order) :-0.3852924E-02  (-0.1832244E-03)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9060884 magnetization 

 Broyden mixing:
  rms(total) = 0.82290E-01    rms(broyden)= 0.82057E-01
  rms(prec ) = 0.91691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4610
  4.1069  2.1297  1.7331  1.3750  0.9508  0.8698  0.8698  0.5138  0.4537  0.4537
  0.4740  0.4740  0.3471  0.3471  0.2761  0.2761  0.2431  0.2316  0.2316  0.1507
  0.1507  0.1578  0.1578  0.1598  0.0172  0.1364  0.1021  0.1021  0.1224  0.1126
  0.1000  0.1000  0.0590  0.0590  0.0476  0.0717  0.0717  0.0549  0.0665  0.0813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120492.74239800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.95138533
  PAW double counting   =     43203.87130551   -42823.34803839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7031.09374379
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.71748926 eV

  energy without entropy =    -1048.71748926  energy(sigma->0) =    -1048.71748926


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time    0.6972: real time    0.7159
    SETDIJ:  cpu time    0.0222: real time    0.0229
     EDDAV:  cpu time  666.8537: real time  673.2450
 BZINTS: Fermi energy: -4.952198;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0213
    CHARGE:  cpu time    8.6317: real time    8.6584
    MIXING:  cpu time    0.0459: real time    0.0460
    --------------------------------------------
      LOOP:  cpu time  676.2720: real time  682.7094

 eigenvalue-minimisations  : 10416
 total energy-change (2. order) :-0.6653350E-02  (-0.8934964E-04)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9055909 magnetization 

 Broyden mixing:
  rms(total) = 0.89800E-01    rms(broyden)= 0.89764E-01
  rms(prec ) = 0.10289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4800
  4.4362  2.2498  1.7417  1.7417  0.9783  0.9783  0.4729  0.4729  0.5879  0.5082
  0.5082  0.5364  0.4410  0.3507  0.3507  0.2777  0.2777  0.2406  0.2406  0.2200
  0.1489  0.1489  0.1564  0.1564  0.1558  0.0180  0.1246  0.1246  0.0950  0.0950
  0.1182  0.1045  0.1045  0.0599  0.0599  0.0495  0.0543  0.0747  0.0747  0.0674
  0.0763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120493.82979314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.95195982
  PAW double counting   =     43203.79519408   -42823.27079669
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7030.01470675
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.72414261 eV

  energy without entropy =    -1048.72414261  energy(sigma->0) =    -1048.72414261


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time    0.6986: real time    0.7124
    SETDIJ:  cpu time    0.0173: real time    0.0179
     EDDAV:  cpu time  637.2719: real time  643.3051
 BZINTS: Fermi energy: -4.949925;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0211: real time    0.0212
    CHARGE:  cpu time    8.4696: real time    8.5678
    MIXING:  cpu time    0.0414: real time    0.0582
    --------------------------------------------
      LOOP:  cpu time  646.5200: real time  652.6826

 eigenvalue-minimisations  :  9828
 total energy-change (2. order) :-0.2987834E-02  (-0.1196766E-03)
 number of electron     553.0000012 magnetization 
 augmentation part       18.8979150 magnetization 

 Broyden mixing:
  rms(total) = 0.10464E+00    rms(broyden)= 0.10460E+00
  rms(prec ) = 0.11982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4931
  4.6163  2.2379  1.8646  1.8646  1.0406  1.0406  0.6728  0.5656  0.5656  0.4683
  0.4683  0.4509  0.4509  0.3452  0.3452  0.3613  0.2819  0.2819  0.2378  0.2378
  0.2233  0.1525  0.1525  0.1603  0.1603  0.0175  0.1581  0.1028  0.1028  0.0571
  0.0571  0.0704  0.0704  0.0499  0.0544  0.1367  0.0672  0.1248  0.1154  0.0816
  0.0991  0.0991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120494.56407028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.95093818
  PAW double counting   =     43202.69684023   -42822.17198468
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7029.28285397
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.72713044 eV

  energy without entropy =    -1048.72713044  energy(sigma->0) =    -1048.72713044


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time    0.6923: real time    0.7267
    SETDIJ:  cpu time    0.0177: real time    0.0201
     EDDAV:  cpu time  660.8531: real time  667.1175
 BZINTS: Fermi energy: -4.949481;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0217: real time    0.0217
    CHARGE:  cpu time    8.3393: real time    8.5101
    MIXING:  cpu time    0.0487: real time    0.0488
    --------------------------------------------
      LOOP:  cpu time  669.9727: real time  676.4448

 eigenvalue-minimisations  : 10296
 total energy-change (2. order) :-0.9948991E-03  (-0.1675789E-03)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9116662 magnetization 

 Broyden mixing:
  rms(total) = 0.60312E-01    rms(broyden)= 0.60217E-01
  rms(prec ) = 0.68611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5227
  5.3250  2.2647  2.0606  1.5325  1.5325  0.9582  0.9582  0.6146  0.5468  0.5468
  0.4688  0.4688  0.4526  0.4526  0.3309  0.3309  0.2749  0.2749  0.2899  0.2390
  0.2390  0.2228  0.1544  0.1544  0.1603  0.1603  0.0177  0.1579  0.1030  0.1030
  0.0569  0.0569  0.0448  0.0703  0.0703  0.0555  0.0672  0.1328  0.1238  0.1173
  0.0998  0.0998  0.0838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120495.21707056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.95109093
  PAW double counting   =     43203.03930071   -42822.51457614
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7028.63087035
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.72812534 eV

  energy without entropy =    -1048.72812534  energy(sigma->0) =    -1048.72812534


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time    0.7924: real time    0.8112
    SETDIJ:  cpu time    0.0168: real time    0.0174
     EDDAV:  cpu time  627.0558: real time  632.7618
 BZINTS: Fermi energy: -4.947851;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000000
       DOS:  cpu time    0.0213: real time    0.0213
    CHARGE:  cpu time    8.4773: real time    8.5040
    MIXING:  cpu time    0.0506: real time    0.0507
    --------------------------------------------
      LOOP:  cpu time  636.4142: real time  642.1665

 eigenvalue-minimisations  :  9612
 total energy-change (2. order) :-0.4108497E-02  (-0.4882114E-04)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9137007 magnetization 

 Broyden mixing:
  rms(total) = 0.16727E+00    rms(broyden)= 0.16714E+00
  rms(prec ) = 0.19296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5257
  5.4226  2.2850  2.2850  1.4252  1.4252  0.9956  0.9956  0.7126  0.5296  0.5296
  0.4680  0.4680  0.5081  0.5081  0.3097  0.3097  0.3069  0.3069  0.3151  0.2353
  0.2353  0.2273  0.2273  0.1793  0.1793  0.0145  0.1586  0.1586  0.1541  0.1011
  0.1011  0.0575  0.0575  0.0468  0.0626  0.0626  0.0557  0.0679  0.1276  0.1213
  0.1026  0.1026  0.1028  0.0843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120496.28346778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.95267160
  PAW double counting   =     43204.48274444   -42823.95874998
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7027.56943220
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73223384 eV

  energy without entropy =    -1048.73223384  energy(sigma->0) =    -1048.73223384


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time    0.7065: real time    0.7222
    SETDIJ:  cpu time    0.0167: real time    0.0172
     EDDAV:  cpu time  670.1795: real time  678.0094
 BZINTS: Fermi energy: -4.947216;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0214: real time    0.0214
    CHARGE:  cpu time    8.6209: real time    8.6466
    MIXING:  cpu time    0.0465: real time    0.0466
    --------------------------------------------
      LOOP:  cpu time  679.5915: real time  687.4636

 eigenvalue-minimisations  : 10380
 total energy-change (2. order) : 0.3270402E-02  (-0.2190107E-04)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9178192 magnetization 

 Broyden mixing:
  rms(total) = 0.31442E-01    rms(broyden)= 0.30445E-01
  rms(prec ) = 0.35640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5034
  5.5124  2.2776  1.9418  0.8706  0.8706  0.8518  0.8518  0.5603  0.5603  0.6157
  0.5495  0.5495  0.4703  0.3324  0.2995  0.2995  0.2470  0.2283  0.2283  0.1429
  0.1429  0.1933  0.1933  0.1804  0.1461  0.1426  0.1426  0.0109  0.0109  0.0198
  0.1050  0.0644  0.0644  0.0460  0.0460  0.0608  0.0680  0.0680  0.0855  0.0855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120496.43413128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.95444255
  PAW double counting   =     43204.93546121   -42824.41173499
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7027.41700101
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.72896344 eV

  energy without entropy =    -1048.72896344  energy(sigma->0) =    -1048.72896344


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time    0.7107: real time    0.7288
    SETDIJ:  cpu time    0.0163: real time    0.0167
     EDDAV:  cpu time  609.7027: real time  615.5522
 BZINTS: Fermi energy: -4.946465;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0217: real time    0.0220
    CHARGE:  cpu time    8.5492: real time    8.5794
    MIXING:  cpu time    0.0442: real time    0.0443
    --------------------------------------------
      LOOP:  cpu time  619.0448: real time  624.9435

 eigenvalue-minimisations  :  9240
 total energy-change (2. order) :-0.5160797E-02  (-0.2390555E-03)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9213272 magnetization 

 Broyden mixing:
  rms(total) = 0.81022E-01    rms(broyden)= 0.80744E-01
  rms(prec ) = 0.89655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5202
  5.7489  2.0946  2.0946  1.4809  0.9996  0.9996  0.6425  0.6425  0.5677  0.5677
  0.4646  0.4646  0.4211  0.4211  0.3169  0.3169  0.3292  0.2414  0.2226  0.2226
  0.2032  0.2032  0.1704  0.1704  0.1687  0.1444  0.1380  0.1380  0.0088  0.0129
  0.0198  0.1045  0.0641  0.0641  0.0453  0.0466  0.0603  0.0685  0.0685  0.0847
  0.0847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120496.62056677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94993894
  PAW double counting   =     43204.64255442   -42824.11872818
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7027.23132272
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73412424 eV

  energy without entropy =    -1048.73412424  energy(sigma->0) =    -1048.73412424


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time    0.6835: real time    0.6978
    SETDIJ:  cpu time    0.0169: real time    0.0176
     EDDAV:  cpu time  624.7698: real time  630.9593
 BZINTS: Fermi energy: -4.945990;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0215: real time    0.0215
    CHARGE:  cpu time    8.4554: real time    8.5057
    MIXING:  cpu time    0.0466: real time    0.0467
    --------------------------------------------
      LOOP:  cpu time  633.9936: real time  640.2488

 eigenvalue-minimisations  :  9564
 total energy-change (2. order) : 0.3946635E-03  (-0.2272464E-04)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9240184 magnetization 

 Broyden mixing:
  rms(total) = 0.78253E-01    rms(broyden)= 0.78231E-01
  rms(prec ) = 0.87009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5266
  5.8300  2.2073  2.0111  1.3149  0.9727  0.9727  0.6912  0.6912  0.5882  0.5882
  0.6490  0.5553  0.4831  0.4831  0.4001  0.3096  0.3096  0.2741  0.2741  0.2430
  0.2370  0.2370  0.1842  0.1689  0.1311  0.1311  0.1429  0.1429  0.1444  0.1059
  0.1059  0.0078  0.0154  0.0212  0.0292  0.0653  0.0653  0.0454  0.0568  0.0828
  0.0742  0.0742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120496.88205088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.95053079
  PAW double counting   =     43205.17226422   -42824.64840380
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.97006999
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73372957 eV

  energy without entropy =    -1048.73372957  energy(sigma->0) =    -1048.73372957


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time    0.7035: real time    0.7221
    SETDIJ:  cpu time    0.0168: real time    0.0176
     EDDAV:  cpu time  676.6502: real time  683.0523
 BZINTS: Fermi energy: -4.945316;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0211: real time    0.0212
    CHARGE:  cpu time    8.4880: real time    8.5163
    MIXING:  cpu time    0.0565: real time    0.0566
    --------------------------------------------
      LOOP:  cpu time  685.9361: real time  692.3861

 eigenvalue-minimisations  : 10524
 total energy-change (2. order) : 0.2389721E-03  (-0.3321411E-04)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9151714 magnetization 

 Broyden mixing:
  rms(total) = 0.40266E-01    rms(broyden)= 0.40121E-01
  rms(prec ) = 0.46675E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5523
  6.2922  2.5847  2.1666  1.1262  1.1262  0.9007  0.9007  0.5548  0.5548  0.6450
  0.6450  0.6327  0.6259  0.6259  0.3229  0.3229  0.3566  0.2869  0.2869  0.2947
  0.2311  0.2311  0.2257  0.1593  0.1593  0.1681  0.1451  0.1451  0.1531  0.1442
  0.1051  0.1051  0.0093  0.0152  0.0227  0.0250  0.0669  0.0669  0.0445  0.0824
  0.0579  0.0672  0.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.00162141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94927002
  PAW double counting   =     43205.04608322   -42824.52241226
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.84881025
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73349060 eV

  energy without entropy =    -1048.73349060  energy(sigma->0) =    -1048.73349060


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time    0.6927: real time    0.7129
    SETDIJ:  cpu time    0.0168: real time    0.0176
     EDDAV:  cpu time  628.0247: real time  636.9915
 BZINTS: Fermi energy: -4.945007;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0221: real time    0.0221
    CHARGE:  cpu time    8.5867: real time    8.6153
    MIXING:  cpu time    0.0520: real time    0.0522
    --------------------------------------------
      LOOP:  cpu time  637.3949: real time  646.4116

 eigenvalue-minimisations  :  9420
 total energy-change (2. order) :-0.2471342E-02  (-0.3517547E-04)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9236383 magnetization 

 Broyden mixing:
  rms(total) = 0.49309E-01    rms(broyden)= 0.49271E-01
  rms(prec ) = 0.54010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  6.4782  2.7710  1.7660  1.4905  1.4905  0.9121  0.9121  0.8468  0.8468  0.6496
  0.6496  0.5736  0.5736  0.4201  0.4136  0.4136  0.3203  0.3203  0.3048  0.3048
  0.3045  0.2401  0.2401  0.2184  0.1446  0.1446  0.1668  0.1668  0.1504  0.1504
  0.1439  0.1070  0.1070  0.0086  0.0167  0.0208  0.0245  0.0668  0.0668  0.0446
  0.0824  0.0578  0.0672  0.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.37503730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94744643
  PAW double counting   =     43205.29345778   -42824.76991059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.47591833
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73596194 eV

  energy without entropy =    -1048.73596194  energy(sigma->0) =    -1048.73596194


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time    0.7013: real time    0.7193
    SETDIJ:  cpu time    0.0243: real time    0.0248
     EDDAV:  cpu time  673.6980: real time  680.2435
 BZINTS: Fermi energy: -4.944491;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0214: real time    0.0214
    CHARGE:  cpu time    8.4927: real time    8.5495
    MIXING:  cpu time    0.0545: real time    0.0547
    --------------------------------------------
      LOOP:  cpu time  682.9922: real time  689.6132

 eigenvalue-minimisations  : 10476
 total energy-change (2. order) :-0.2204270E-04  (-0.7295410E-04)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9150925 magnetization 

 Broyden mixing:
  rms(total) = 0.20006E-01    rms(broyden)= 0.19592E-01
  rms(prec ) = 0.21958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5783
  6.6750  2.7807  1.6220  1.2440  1.2440  1.0775  0.8403  0.8403  0.6919  0.6919
  0.6066  0.6066  0.4932  0.3348  0.3348  0.2955  0.2955  0.2496  0.2496  0.2607
  0.1984  0.1696  0.1104  0.1104  0.1561  0.1363  0.1363  0.1384  0.1067  0.0080
  0.0096  0.0136  0.0241  0.0277  0.0724  0.0611  0.0611  0.0563  0.0563  0.0451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.51261741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94680174
  PAW double counting   =     43205.31692725   -42824.79357482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.33752083
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73598399 eV

  energy without entropy =    -1048.73598399  energy(sigma->0) =    -1048.73598399


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time    0.7014: real time    0.7148
    SETDIJ:  cpu time    0.0275: real time    0.0291
     EDDAV:  cpu time  620.2424: real time  626.0243
 BZINTS: Fermi energy: -4.944504;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0216: real time    0.0217
    CHARGE:  cpu time    8.5518: real time    8.5819
    MIXING:  cpu time    0.0445: real time    0.0446
    --------------------------------------------
      LOOP:  cpu time  629.5892: real time  635.4163

 eigenvalue-minimisations  :  9468
 total energy-change (2. order) :-0.1474019E-02  (-0.4778013E-04)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9206984 magnetization 

 Broyden mixing:
  rms(total) = 0.29077E-01    rms(broyden)= 0.28997E-01
  rms(prec ) = 0.31884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6134
  6.8781  3.0860  1.8720  1.8720  1.3750  0.8451  0.8451  0.8145  0.8145  0.7151
  0.7151  0.6004  0.6004  0.4495  0.3050  0.3050  0.3371  0.3371  0.2460  0.2460
  0.2550  0.1945  0.0960  0.0960  0.1684  0.1408  0.1408  0.1335  0.1335  0.0982
  0.0080  0.0116  0.0135  0.0236  0.0276  0.0728  0.0578  0.0578  0.0578  0.0578
  0.0451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.59865531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94593410
  PAW double counting   =     43205.51329042   -42824.98987084
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.25215646
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73745800 eV

  energy without entropy =    -1048.73745800  energy(sigma->0) =    -1048.73745800


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time    0.7389: real time    0.7528
    SETDIJ:  cpu time    0.0163: real time    0.0167
     EDDAV:  cpu time  641.7340: real time  648.1200
 BZINTS: Fermi energy: -4.944364;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0211: real time    0.0211
    CHARGE:  cpu time    8.5454: real time    8.5756
    MIXING:  cpu time    0.0462: real time    0.0463
    --------------------------------------------
      LOOP:  cpu time  651.1018: real time  657.5325

 eigenvalue-minimisations  :  9924
 total energy-change (2. order) :-0.2052459E-04  (-0.1516194E-04)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9168981 magnetization 

 Broyden mixing:
  rms(total) = 0.73553E-02    rms(broyden)= 0.72068E-02
  rms(prec ) = 0.78494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  7.0888  3.2653  2.0530  2.0530  1.4619  0.8911  0.8911  0.8463  0.8463  0.8034
  0.5926  0.5926  0.6253  0.6253  0.4533  0.3423  0.3423  0.2472  0.2472  0.2631
  0.2631  0.2584  0.2003  0.0961  0.0961  0.1647  0.1457  0.1457  0.1390  0.1390
  0.1072  0.0081  0.0113  0.0135  0.0238  0.0282  0.0726  0.0460  0.0577  0.0577
  0.0585  0.0546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.64138974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94533114
  PAW double counting   =     43205.61591921   -42825.09266728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.20867194
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73747853 eV

  energy without entropy =    -1048.73747853  energy(sigma->0) =    -1048.73747853


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time    0.7033: real time    0.7162
    SETDIJ:  cpu time    0.0163: real time    0.0168
     EDDAV:  cpu time  647.6565: real time  656.0474
 BZINTS: Fermi energy: -4.944286;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0212: real time    0.0213
    CHARGE:  cpu time    8.5210: real time    8.5481
    MIXING:  cpu time    0.0481: real time    0.0482
    --------------------------------------------
      LOOP:  cpu time  656.9665: real time  665.3980

 eigenvalue-minimisations  :  9816
 total energy-change (2. order) :-0.6216547E-03  (-0.2857159E-05)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9156709 magnetization 

 Broyden mixing:
  rms(total) = 0.10609E-01    rms(broyden)= 0.10569E-01
  rms(prec ) = 0.11593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  7.1640  3.4663  2.1000  2.1000  1.5231  0.9140  0.9140  0.7472  0.7472  0.6838
  0.6838  0.7865  0.7291  0.5535  0.5535  0.4317  0.3643  0.3373  0.2557  0.2557
  0.2630  0.2630  0.2563  0.1983  0.1618  0.1428  0.1428  0.1400  0.1400  0.0983
  0.0983  0.1085  0.0077  0.0127  0.0127  0.0247  0.0272  0.0426  0.0709  0.0576
  0.0576  0.0591  0.0598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.70786375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94424119
  PAW double counting   =     43205.63193875   -42825.10872085
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.14169559
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73810018 eV

  energy without entropy =    -1048.73810018  energy(sigma->0) =    -1048.73810018


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time    0.6898: real time    0.7062
    SETDIJ:  cpu time    0.0164: real time    0.0169
     EDDAV:  cpu time  658.0678: real time  663.9591
 BZINTS: Fermi energy: -4.944277;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0213
    CHARGE:  cpu time    8.4378: real time    8.5936
    MIXING:  cpu time    0.0506: real time    0.0507
    --------------------------------------------
      LOOP:  cpu time  667.2836: real time  673.3479

 eigenvalue-minimisations  : 10224
 total energy-change (2. order) :-0.2024473E-03  (-0.1348946E-05)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9160236 magnetization 

 Broyden mixing:
  rms(total) = 0.53584E-02    rms(broyden)= 0.53491E-02
  rms(prec ) = 0.61058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6627
  7.4078  3.6528  2.0728  2.0728  1.5736  1.3289  0.8354  0.8357  0.8357  0.7622
  0.7622  0.6900  0.6900  0.5616  0.5616  0.4198  0.4198  0.3499  0.3499  0.2874
  0.2874  0.2435  0.2435  0.2533  0.1969  0.1000  0.1000  0.1623  0.1425  0.1425
  0.1395  0.1395  0.1085  0.0084  0.0119  0.0127  0.0228  0.0263  0.0427  0.0707
  0.0596  0.0596  0.0634  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.74491292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94380430
  PAW double counting   =     43205.72127660   -42825.19807858
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.10439210
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73830263 eV

  energy without entropy =    -1048.73830263  energy(sigma->0) =    -1048.73830263


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time    0.7259: real time    0.7457
    SETDIJ:  cpu time    0.0170: real time    0.0176
     EDDAV:  cpu time  577.6556: real time  582.6904
 BZINTS: Fermi energy: -4.944271;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0215: real time    0.0215
    CHARGE:  cpu time    8.4960: real time    8.5233
    MIXING:  cpu time    0.0471: real time    0.0472
    --------------------------------------------
      LOOP:  cpu time  586.9631: real time  592.0458

 eigenvalue-minimisations  :  8664
 total energy-change (2. order) :-0.2364341E-03  (-0.6184014E-06)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9158805 magnetization 

 Broyden mixing:
  rms(total) = 0.57242E-02    rms(broyden)= 0.57201E-02
  rms(prec ) = 0.62068E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  7.3827  3.8414  1.9053  1.9053  1.3844  0.8701  0.8701  0.8625  0.7946  0.7946
  0.5201  0.5024  0.5024  0.4706  0.4706  0.3788  0.2708  0.2708  0.2736  0.2736
  0.2223  0.2115  0.1865  0.1701  0.1561  0.1427  0.1177  0.0782  0.0782  0.0652
  0.0513  0.0513  0.0424  0.0424  0.0333  0.0241  0.0147  0.0123  0.0122  0.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.79320253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94332086
  PAW double counting   =     43205.71010896   -42825.18690281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.05586362
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73853907 eV

  energy without entropy =    -1048.73853907  energy(sigma->0) =    -1048.73853907


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time    0.6963: real time    0.7116
    SETDIJ:  cpu time    0.0162: real time    0.0167
     EDDAV:  cpu time  591.7756: real time  597.5385
 BZINTS: Fermi energy: -4.944281;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0214
    CHARGE:  cpu time    8.5274: real time    8.6491
    MIXING:  cpu time    0.2541: real time    0.2548
    --------------------------------------------
      LOOP:  cpu time  601.2911: real time  607.1921

 eigenvalue-minimisations  :  8940
 total energy-change (2. order) :-0.1412905E-03  (-0.5787248E-06)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9157701 magnetization 

 Broyden mixing:
  rms(total) = 0.54591E-02    rms(broyden)= 0.54482E-02
  rms(prec ) = 0.63965E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  7.5113  4.1113  2.0277  2.0277  1.7939  0.8881  0.8881  0.8472  0.8472  0.8702
  0.6785  0.4806  0.4806  0.5029  0.5029  0.3651  0.3517  0.2984  0.2984  0.2828
  0.2664  0.2247  0.1990  0.1947  0.1696  0.1537  0.1263  0.1157  0.0808  0.0808
  0.0470  0.0470  0.0586  0.0518  0.0419  0.0336  0.0086  0.0086  0.0121  0.0243
  0.0171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.81581457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94283498
  PAW double counting   =     43205.73112391   -42825.20795625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.03286850
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73868036 eV

  energy without entropy =    -1048.73868036  energy(sigma->0) =    -1048.73868036


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time    0.8477: real time    0.9017
    SETDIJ:  cpu time    0.0166: real time    0.0170
     EDDAV:  cpu time  592.9012: real time  598.1640
 BZINTS: Fermi energy: -4.944297;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0214
    CHARGE:  cpu time    8.4963: real time    8.6870
    MIXING:  cpu time    0.0453: real time    0.0454
    --------------------------------------------
      LOOP:  cpu time  602.3282: real time  607.8366

 eigenvalue-minimisations  :  8952
 total energy-change (2. order) :-0.8422424E-04  (-0.2370672E-06)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9158864 magnetization 

 Broyden mixing:
  rms(total) = 0.33368E-02    rms(broyden)= 0.33359E-02
  rms(prec ) = 0.38654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7063
  7.7589  4.4274  2.0263  2.0263  2.0545  0.8698  0.8698  0.9363  0.9363  0.8458
  0.8458  0.6560  0.4963  0.4963  0.4609  0.4609  0.3966  0.2886  0.2886  0.2885
  0.2733  0.2550  0.2300  0.2069  0.1896  0.1696  0.1527  0.1311  0.1140  0.0806
  0.0806  0.0643  0.0470  0.0470  0.0431  0.0431  0.0332  0.0102  0.0102  0.0112
  0.0165  0.0239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.83471178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94268306
  PAW double counting   =     43205.68619633   -42825.16297198
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.01396029
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73876458 eV

  energy without entropy =    -1048.73876458  energy(sigma->0) =    -1048.73876458


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time    0.6989: real time    0.7159
    SETDIJ:  cpu time    0.0217: real time    0.0222
     EDDAV:  cpu time  550.0367: real time  555.9235
 BZINTS: Fermi energy: -4.944307;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0211: real time    0.0212
    CHARGE:  cpu time    8.6308: real time    8.6591
    MIXING:  cpu time    0.0492: real time    0.0493
    --------------------------------------------
      LOOP:  cpu time  559.4583: real time  565.3912

 eigenvalue-minimisations  :  8124
 total energy-change (2. order) :-0.6694179E-04  (-0.1221754E-06)
 number of electron     553.0000011 magnetization 
 augmentation part       18.9159292 magnetization 

 Broyden mixing:
  rms(total) = 0.29142E-02    rms(broyden)= 0.29129E-02
  rms(prec ) = 0.32570E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  8.1739  4.6105  2.1882  2.0701  2.0701  1.2635  0.8500  0.8500  0.8907  0.8907
  0.8372  0.8372  0.5048  0.5048  0.5499  0.5499  0.3960  0.3960  0.2957  0.2957
  0.2989  0.2570  0.2445  0.2445  0.2006  0.1776  0.1640  0.1529  0.1307  0.1126
  0.0812  0.0812  0.0616  0.0394  0.0394  0.0464  0.0464  0.0344  0.0245  0.0083
  0.0105  0.0134  0.0164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.83826833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94247153
  PAW double counting   =     43205.64369260   -42825.12043401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.01029338
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73883152 eV

  energy without entropy =    -1048.73883152  energy(sigma->0) =    -1048.73883152


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time    0.7089: real time    0.7252
    SETDIJ:  cpu time    0.0166: real time    0.0173
     EDDAV:  cpu time  564.6002: real time  570.5057
 BZINTS: Fermi energy: -4.944345;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0211: real time    0.0212
    CHARGE:  cpu time    8.4854: real time    8.5147
    MIXING:  cpu time    0.0519: real time    0.0520
    --------------------------------------------
      LOOP:  cpu time  573.8841: real time  579.8360

 eigenvalue-minimisations  :  8400
 total energy-change (2. order) :-0.4260152E-04  (-0.1636668E-06)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9162095 magnetization 

 Broyden mixing:
  rms(total) = 0.10288E-02    rms(broyden)= 0.10153E-02
  rms(prec ) = 0.11669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  8.2923  4.9940  2.7677  1.9827  1.9827  1.2913  0.8667  0.8667  0.8832  0.8832
  0.9208  0.9208  0.7652  0.5496  0.5496  0.5087  0.5087  0.3963  0.3963  0.2842
  0.2842  0.2952  0.2602  0.2602  0.2184  0.1979  0.1979  0.1662  0.1519  0.1297
  0.1125  0.0841  0.0841  0.0614  0.0514  0.0514  0.0360  0.0360  0.0093  0.0093
  0.0114  0.0307  0.0183  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.83053048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94234050
  PAW double counting   =     43205.59127924   -42825.06797078
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.01799269
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73887412 eV

  energy without entropy =    -1048.73887412  energy(sigma->0) =    -1048.73887412


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time    0.7089: real time    0.7252
    SETDIJ:  cpu time    0.0189: real time    0.0197
     EDDAV:  cpu time  550.7697: real time  556.1931
 BZINTS: Fermi energy: -4.944384;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0213: real time    0.0213
    CHARGE:  cpu time    8.6274: real time    8.6554
    MIXING:  cpu time    0.0456: real time    0.0457
    --------------------------------------------
      LOOP:  cpu time  560.1917: real time  565.6604

 eigenvalue-minimisations  :  8124
 total energy-change (2. order) :-0.5032127E-04  (-0.7876055E-07)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9163448 magnetization 

 Broyden mixing:
  rms(total) = 0.61154E-03    rms(broyden)= 0.60667E-03
  rms(prec ) = 0.69745E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7147
  8.2329  4.7439  2.3266  1.4207  1.4207  1.4061  0.9873  0.9873  0.6417  0.6417
  0.6300  0.5095  0.5095  0.4399  0.2708  0.2708  0.3412  0.3412  0.2850  0.2850
  0.2897  0.2363  0.1948  0.1948  0.1604  0.1442  0.1293  0.1215  0.0740  0.0740
  0.0526  0.0526  0.0404  0.0209  0.0209  0.0160  0.0103  0.0090  0.0320  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.81593284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94217209
  PAW double counting   =     43205.57375000   -42825.05041816
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.03249562
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73892444 eV

  energy without entropy =    -1048.73892444  energy(sigma->0) =    -1048.73892444


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time    0.7033: real time    0.7211
    SETDIJ:  cpu time    0.0160: real time    0.0166
     EDDAV:  cpu time  557.8951: real time  563.5549
 BZINTS: Fermi energy: -4.944391;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001
       DOS:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time  558.6358: real time  564.3139

 eigenvalue-minimisations  :  8196
 total energy-change (2. order) :-0.9263364E-05  (-0.1963650E-07)
 number of electron     553.0000012 magnetization 
 augmentation part       18.9163448 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        62.28272480
  Ewald energy   TEWEN  =    102150.67855722
  -Hartree energ DENC   =   -120497.80769551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1440.94208908
  PAW double counting   =     43205.57542787   -42825.05210798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -7026.04064724
  atomic energy  EATOM  =     22440.68271806
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.73893371 eV

  energy without entropy =    -1048.73893371  energy(sigma->0) =    -1048.73893371


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.6991  0.7215  0.7089  1.0406
  (the norm of the test charge is              1.0000)
       1 -42.4858       2 -42.8931       3 -43.2237       4 -42.8616       5 -40.8081
       6 -42.8122       7 -42.5760       8 -43.0533       9 -44.2147      10 -42.8053
      11 -42.7206      12 -43.2656      13 -42.7173      14 -42.8889      15 -42.8604
      16 -43.0489      17 -42.6288      18 -43.3577      19 -42.4218      20 -43.4393
      21 -44.3596      22 -40.5571      23 -43.0363      24 -42.4309      25 -42.7991
      26 -44.7498      27 -42.2748      28 -40.7541      29 -42.5722      30 -42.3068
      31 -44.3497      32 -42.3673      33 -42.9035      34 -43.1313      35 -42.9411
      36 -41.5826      37 -42.2746      38 -41.8788      39 -42.0389      40 -42.1729
      41 -41.9090      42 -41.9752      43 -42.2263      44 -42.4533      45 -42.5057
      46 -42.3538      47 -42.5771      48 -42.8098      49 -40.4552      50 -42.3574
      51 -42.0005      52 -42.0436      53 -43.0566      54 -41.9709      55 -39.1994
      56 -42.2521      57 -42.1789      58 -42.2164      59 -42.6644      60 -59.5261
      61 -59.6100      62 -59.4710      63 -59.5896      64 -60.6962      65 -60.6352
      66 -64.0387      67 -59.3146      68 -59.4785      69 -59.7667      70 -60.1788
      71 -60.8080      72 -59.5996      73 -59.2700      74 -59.7928      75 -59.6743
      76 -59.8916      77 -59.8771      78 -59.9164      79 -60.2284      80 -60.6613
      81 -59.7158      82 -59.8272      83 -61.2503      84 -59.5662      85 -59.6401
      86 -59.7645      87 -59.9296      88 -59.8264      89 -60.7089      90 -59.3528
      91 -60.1219      92 -59.6151      93 -60.0061      94 -59.4929      95 -59.3100
      96 -59.6497      97 -59.6206      98 -58.9306      99 -60.0906     100 -59.6711
     101 -59.2760     102 -60.2959     103 -59.9104     104 -60.3626     105 -61.0952
     106 -59.2946     107 -60.1330     108 -61.1121     109 -62.1365     110 -61.3084
     111 -63.5188     112 -64.9338     113 -58.8817     114 -58.8639     115 -58.8979
     116 -59.1558     117 -59.1093     118 -59.4116     119 -59.9077     120 -59.7669
     121 -59.5103     122 -59.6720     123 -59.1527     124 -58.9894     125 -58.9810
     126 -59.3649     127 -60.0841     128 -59.7083     129 -59.9124     130 -58.8664
     131 -83.0844     132 -82.8665     133 -81.6375     134 -82.9008     135 -79.5133
     136 -82.4414     137 -83.8466     138 -78.1198     139 -82.5530     140 -82.9451
     141 -81.8254     142 -81.2170     143 -82.4838     144 -82.9380     145 -79.1044
     146 -75.3511     147 -73.3892     148 -73.7709     149 -72.9494     150 -73.5034
     151 -75.3293     152 -73.7055     153 -72.9065     154 -74.6008     155 -74.6663
     156 -72.3296     157 -72.3917     158 -76.4204     159 -73.0440     160 -76.4233
     161 -85.4536     162 -85.3878     163 -85.1841     164 -86.2606     165 -84.9238
     166 -85.4573     167 -85.9711     168 -83.4279     169 -84.9053     170 -85.0349
     171 -85.0621     172 -85.2704     173 -84.5589     174 -84.9066     175 -84.6896
 
 
 
 E-fermi :  -4.9444     XC(G=0):  -1.1685     alpha+bet : -0.7416


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.2406      2.00000
      2     -29.7259      2.00000
      3     -28.8440      2.00000
      4     -28.4589      2.00000
      5     -28.3471      2.00000
      6     -27.9108      2.00000
      7     -27.8288      2.00000
      8     -27.4085      2.00000
      9     -27.3846      2.00000
     10     -26.8927      2.00000
     11     -26.6799      2.00000
     12     -26.6672      2.00000
     13     -26.6069      2.00000
     14     -24.8137      2.00000
     15     -24.3233      2.00000
     16     -23.7230      2.00000
     17     -23.3167      2.00000
     18     -22.9348      2.00000
     19     -22.6438      2.00000
     20     -22.5685      2.00000
     21     -22.4624      2.00000
     22     -22.2304      2.00000
     23     -21.8992      2.00000
     24     -21.7249      2.00000
     25     -21.5857      2.00000
     26     -21.1892      2.00000
     27     -21.1177      2.00000
     28     -21.0754      2.00000
     29     -20.9589      2.00000
     30     -20.7831      2.00000
     31     -20.7117      2.00000
     32     -20.6585      2.00000
     33     -20.5857      2.00000
     34     -20.4339      2.00000
     35     -20.4206      2.00000
     36     -20.2301      2.00000
     37     -20.1938      2.00000
     38     -20.1296      2.00000
     39     -20.0211      2.00000
     40     -19.9734      2.00000
     41     -19.9397      2.00000
     42     -19.9138      2.00000
     43     -19.5358      2.00000
     44     -19.2372      2.00000
     45     -19.2141      2.00000
     46     -18.8395      2.00000
     47     -18.8179      2.00000
     48     -18.7106      2.00000
     49     -18.6838      2.00000
     50     -18.6597      2.00000
     51     -18.4127      2.00000
     52     -18.1430      2.00000
     53     -18.0487      2.00000
     54     -18.0038      2.00000
     55     -17.8245      2.00000
     56     -17.7724      2.00000
     57     -17.7436      2.00000
     58     -17.7224      2.00000
     59     -17.7200      2.00000
     60     -17.5397      2.00000
     61     -17.4392      2.00000
     62     -17.2468      2.00000
     63     -17.1262      2.00000
     64     -16.9327      2.00000
     65     -16.8924      2.00000
     66     -16.7045      2.00000
     67     -16.5345      2.00000
     68     -16.5214      2.00000
     69     -16.4300      2.00000
     70     -15.9445      2.00000
     71     -15.7832      2.00000
     72     -15.6213      2.00000
     73     -15.5391      2.00000
     74     -15.4762      2.00000
     75     -15.3589      2.00000
     76     -15.2749      2.00000
     77     -15.1921      2.00000
     78     -15.1707      2.00000
     79     -14.9789      2.00000
     80     -14.8690      2.00000
     81     -14.7564      2.00000
     82     -14.7477      2.00000
     83     -14.6378      2.00000
     84     -14.4799      2.00000
     85     -14.4694      2.00000
     86     -14.3928      2.00000
     87     -14.0360      2.00000
     88     -13.9710      2.00000
     89     -13.8804      2.00000
     90     -13.8512      2.00000
     91     -13.8399      2.00000
     92     -13.8352      2.00000
     93     -13.8194      2.00000
     94     -13.7320      2.00000
     95     -13.5770      2.00000
     96     -13.5479      2.00000
     97     -13.3718      2.00000
     98     -13.2337      2.00000
     99     -13.1334      2.00000
    100     -13.0686      2.00000
    101     -13.0311      2.00000
    102     -12.9339      2.00000
    103     -12.8067      2.00000
    104     -12.7312      2.00000
    105     -12.6572      2.00000
    106     -12.6460      2.00000
    107     -12.5513      2.00000
    108     -12.5277      2.00000
    109     -12.4732      2.00000
    110     -12.4648      2.00000
    111     -12.4405      2.00000
    112     -12.4196      2.00000
    113     -12.3657      2.00000
    114     -12.3477      2.00000
    115     -12.3320      2.00000
    116     -12.2879      2.00000
    117     -12.2592      2.00000
    118     -12.2463      2.00000
    119     -12.2420      2.00000
    120     -11.9583      2.00000
    121     -11.8926      2.00000
    122     -11.8699      2.00000
    123     -11.8316      2.00000
    124     -11.7903      2.00000
    125     -11.7720      2.00000
    126     -11.7508      2.00000
    127     -11.7184      2.00000
    128     -11.6890      2.00000
    129     -11.6879      2.00000
    130     -11.6431      2.00000
    131     -11.5856      2.00000
    132     -11.5470      2.00000
    133     -11.5003      2.00000
    134     -11.4457      2.00000
    135     -11.4011      2.00000
    136     -11.3557      2.00000
    137     -11.2593      2.00000
    138     -11.1946      2.00000
    139     -11.1405      2.00000
    140     -11.1092      2.00000
    141     -11.0891      2.00000
    142     -11.0343      2.00000
    143     -11.0211      2.00000
    144     -10.9594      2.00000
    145     -10.9246      2.00000
    146     -10.8731      2.00000
    147     -10.7902      2.00000
    148     -10.7545      2.00000
    149     -10.7187      2.00000
    150     -10.7093      2.00000
    151     -10.5701      2.00000
    152     -10.5485      2.00000
    153     -10.5217      2.00000
    154     -10.4830      2.00000
    155     -10.4731      2.00000
    156     -10.4414      2.00000
    157     -10.4152      2.00000
    158     -10.4086      2.00000
    159     -10.3847      2.00000
    160     -10.3510      2.00000
    161     -10.3115      2.00000
    162     -10.2674      2.00000
    163     -10.2103      2.00000
    164     -10.1669      2.00000
    165     -10.1660      2.00000
    166     -10.1036      2.00000
    167     -10.0762      2.00000
    168     -10.0650      2.00000
    169     -10.0440      2.00000
    170     -10.0099      2.00000
    171      -9.9861      2.00000
    172      -9.9458      2.00000
    173      -9.9329      2.00000
    174      -9.9154      2.00000
    175      -9.8675      2.00000
    176      -9.7652      2.00000
    177      -9.7120      2.00000
    178      -9.7069      2.00000
    179      -9.6913      2.00000
    180      -9.6550      2.00000
    181      -9.5596      2.00000
    182      -9.5357      2.00000
    183      -9.5272      2.00000
    184      -9.4418      2.00000
    185      -9.4304      2.00000
    186      -9.4146      2.00000
    187      -9.4064      2.00000
    188      -9.3704      2.00000
    189      -9.3294      2.00000
    190      -9.2744      2.00000
    191      -9.2518      2.00000
    192      -9.2198      2.00000
    193      -9.1462      2.00000
    194      -9.1240      2.00000
    195      -9.0466      2.00000
    196      -8.9463      2.00000
    197      -8.9182      2.00000
    198      -8.9110      2.00000
    199      -8.8973      2.00000
    200      -8.8745      2.00000
    201      -8.8364      2.00000
    202      -8.7944      2.00000
    203      -8.7450      2.00000
    204      -8.7353      2.00000
    205      -8.6788      2.00000
    206      -8.6326      2.00000
    207      -8.6201      2.00000
    208      -8.5816      2.00000
    209      -8.5539      2.00000
    210      -8.5285      2.00000
    211      -8.5198      2.00000
    212      -8.5140      2.00000
    213      -8.4525      2.00000
    214      -8.3731      2.00000
    215      -8.2554      2.00000
    216      -8.2283      2.00000
    217      -8.1463      2.00000
    218      -8.1215      2.00000
    219      -8.0501      2.00000
    220      -8.0329      2.00000
    221      -7.9853      2.00000
    222      -7.9394      2.00000
    223      -7.8737      2.00000
    224      -7.8720      2.00000
    225      -7.7616      2.00000
    226      -7.7320      2.00000
    227      -7.6499      2.00000
    228      -7.6393      2.00000
    229      -7.5817      2.00000
    230      -7.5340      2.00000
    231      -7.2972      2.00000
    232      -7.1150      2.00000
    233      -7.0953      2.00000
    234      -6.9893      2.00000
    235      -6.9269      2.00000
    236      -6.7661      2.00000
    237      -6.7189      2.00000
    238      -6.6849      2.00000
    239      -6.6806      2.00000
    240      -6.5270      2.00000
    241      -6.4814      2.00000
    242      -6.4200      2.00000
    243      -6.3892      2.00000
    244      -6.3503      2.00000
    245      -6.3362      2.00000
    246      -6.3244      2.00000
    247      -6.0871      2.00000
    248      -6.0201      2.00000
    249      -5.9887      2.00000
    250      -5.8965      2.00000
    251      -5.8415      2.00000
    252      -5.7909      2.00000
    253      -5.7503      2.00000
    254      -5.7036      2.00000
    255      -5.6223      2.00000
    256      -5.5940      2.00000
    257      -5.5561      2.00000
    258      -5.5402      2.00000
    259      -5.4388      2.00000
    260      -5.4038      2.00000
    261      -5.3624      2.00000
    262      -5.3423      2.00000
    263      -5.2816      2.00000
    264      -5.2671      2.00000
    265      -5.2450      2.00000
    266      -5.2277      2.00000
    267      -5.1527      2.00000
    268      -5.1309      2.00000
    269      -5.0876      2.00000
    270      -5.0543      2.00000
    271      -5.0410      2.00000
    272      -5.0054      2.00000
    273      -4.9676      2.00000
    274      -4.9640      2.00000
    275      -4.9585      2.00000
    276      -4.9453      2.00000
    277      -4.9444      1.19099
    278      -4.9422      0.00000
    279      -4.9407      0.00000
    280      -4.9279      0.00000
    281      -4.9118      0.00000
    282      -4.8901      0.00000
    283      -4.8460      0.00000
    284      -4.8059      0.00000
    285      -4.7838      0.00000
    286      -4.7466      0.00000
    287      -4.7283      0.00000
    288      -4.6857      0.00000
    289      -4.5274      0.00000
    290      -4.4011      0.00000
    291      -4.2541      0.00000
    292      -4.1330      0.00000
    293      -4.0618      0.00000
    294      -3.7662      0.00000
    295      -3.7184      0.00000
    296      -3.1643      0.00000
    297      -3.1322      0.00000
    298      -3.0237      0.00000
    299      -2.9542      0.00000
    300      -2.9411      0.00000
    301      -2.6288      0.00000
    302      -2.5549      0.00000
    303      -2.5396      0.00000
    304      -2.5034      0.00000
    305      -2.4769      0.00000
    306      -2.4533      0.00000
    307      -2.3595      0.00000
    308      -2.3090      0.00000
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    519       2.3874      0.00000
    520       2.3925      0.00000
    521       2.4034      0.00000
    522       2.4071      0.00000
    523       2.4105      0.00000
    524       2.4193      0.00000
    525       2.4252      0.00000
    526       2.4303      0.00000
    527       2.4346      0.00000
    528       2.4515      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -30.2406      2.00000
      2     -29.7259      2.00000
      3     -28.8440      2.00000
      4     -28.4589      2.00000
      5     -28.3471      2.00000
      6     -27.9108      2.00000
      7     -27.8288      2.00000
      8     -27.4085      2.00000
      9     -27.3846      2.00000
     10     -26.8927      2.00000
     11     -26.6799      2.00000
     12     -26.6672      2.00000
     13     -26.6069      2.00000
     14     -24.8137      2.00000
     15     -24.3233      2.00000
     16     -23.7230      2.00000
     17     -23.3167      2.00000
     18     -22.9348      2.00000
     19     -22.6438      2.00000
     20     -22.5685      2.00000
     21     -22.4624      2.00000
     22     -22.2304      2.00000
     23     -21.8992      2.00000
     24     -21.7249      2.00000
     25     -21.5857      2.00000
     26     -21.1892      2.00000
     27     -21.1177      2.00000
     28     -21.0754      2.00000
     29     -20.9589      2.00000
     30     -20.7831      2.00000
     31     -20.7117      2.00000
     32     -20.6585      2.00000
     33     -20.5857      2.00000
     34     -20.4339      2.00000
     35     -20.4206      2.00000
     36     -20.2301      2.00000
     37     -20.1938      2.00000
     38     -20.1296      2.00000
     39     -20.0211      2.00000
     40     -19.9734      2.00000
     41     -19.9397      2.00000
     42     -19.9138      2.00000
     43     -19.5358      2.00000
     44     -19.2372      2.00000
     45     -19.2142      2.00000
     46     -18.8395      2.00000
     47     -18.8179      2.00000
     48     -18.7106      2.00000
     49     -18.6838      2.00000
     50     -18.6597      2.00000
     51     -18.4127      2.00000
     52     -18.1430      2.00000
     53     -18.0487      2.00000
     54     -18.0038      2.00000
     55     -17.8245      2.00000
     56     -17.7724      2.00000
     57     -17.7436      2.00000
     58     -17.7224      2.00000
     59     -17.7200      2.00000
     60     -17.5397      2.00000
     61     -17.4392      2.00000
     62     -17.2468      2.00000
     63     -17.1262      2.00000
     64     -16.9327      2.00000
     65     -16.8924      2.00000
     66     -16.7045      2.00000
     67     -16.5345      2.00000
     68     -16.5214      2.00000
     69     -16.4300      2.00000
     70     -15.9445      2.00000
     71     -15.7832      2.00000
     72     -15.6213      2.00000
     73     -15.5391      2.00000
     74     -15.4762      2.00000
     75     -15.3589      2.00000
     76     -15.2749      2.00000
     77     -15.1921      2.00000
     78     -15.1707      2.00000
     79     -14.9789      2.00000
     80     -14.8690      2.00000
     81     -14.7564      2.00000
     82     -14.7477      2.00000
     83     -14.6378      2.00000
     84     -14.4799      2.00000
     85     -14.4694      2.00000
     86     -14.3928      2.00000
     87     -14.0360      2.00000
     88     -13.9710      2.00000
     89     -13.8804      2.00000
     90     -13.8512      2.00000
     91     -13.8399      2.00000
     92     -13.8352      2.00000
     93     -13.8194      2.00000
     94     -13.7320      2.00000
     95     -13.5770      2.00000
     96     -13.5479      2.00000
     97     -13.3718      2.00000
     98     -13.2337      2.00000
     99     -13.1334      2.00000
    100     -13.0686      2.00000
    101     -13.0311      2.00000
    102     -12.9339      2.00000
    103     -12.8067      2.00000
    104     -12.7312      2.00000
    105     -12.6572      2.00000
    106     -12.6460      2.00000
    107     -12.5513      2.00000
    108     -12.5277      2.00000
    109     -12.4732      2.00000
    110     -12.4648      2.00000
    111     -12.4405      2.00000
    112     -12.4196      2.00000
    113     -12.3657      2.00000
    114     -12.3477      2.00000
    115     -12.3320      2.00000
    116     -12.2879      2.00000
    117     -12.2592      2.00000
    118     -12.2463      2.00000
    119     -12.2420      2.00000
    120     -11.9583      2.00000
    121     -11.8926      2.00000
    122     -11.8699      2.00000
    123     -11.8316      2.00000
    124     -11.7903      2.00000
    125     -11.7720      2.00000
    126     -11.7508      2.00000
    127     -11.7184      2.00000
    128     -11.6890      2.00000
    129     -11.6879      2.00000
    130     -11.6431      2.00000
    131     -11.5856      2.00000
    132     -11.5470      2.00000
    133     -11.5003      2.00000
    134     -11.4457      2.00000
    135     -11.4011      2.00000
    136     -11.3557      2.00000
    137     -11.2593      2.00000
    138     -11.1946      2.00000
    139     -11.1405      2.00000
    140     -11.1092      2.00000
    141     -11.0891      2.00000
    142     -11.0343      2.00000
    143     -11.0211      2.00000
    144     -10.9594      2.00000
    145     -10.9246      2.00000
    146     -10.8731      2.00000
    147     -10.7902      2.00000
    148     -10.7545      2.00000
    149     -10.7187      2.00000
    150     -10.7093      2.00000
    151     -10.5701      2.00000
    152     -10.5485      2.00000
    153     -10.5217      2.00000
    154     -10.4830      2.00000
    155     -10.4731      2.00000
    156     -10.4414      2.00000
    157     -10.4152      2.00000
    158     -10.4086      2.00000
    159     -10.3847      2.00000
    160     -10.3510      2.00000
    161     -10.3115      2.00000
    162     -10.2674      2.00000
    163     -10.2103      2.00000
    164     -10.1669      2.00000
    165     -10.1660      2.00000
    166     -10.1036      2.00000
    167     -10.0762      2.00000
    168     -10.0650      2.00000
    169     -10.0440      2.00000
    170     -10.0099      2.00000
    171      -9.9861      2.00000
    172      -9.9458      2.00000
    173      -9.9329      2.00000
    174      -9.9154      2.00000
    175      -9.8675      2.00000
    176      -9.7652      2.00000
    177      -9.7120      2.00000
    178      -9.7069      2.00000
    179      -9.6913      2.00000
    180      -9.6550      2.00000
    181      -9.5596      2.00000
    182      -9.5357      2.00000
    183      -9.5272      2.00000
    184      -9.4418      2.00000
    185      -9.4304      2.00000
    186      -9.4146      2.00000
    187      -9.4064      2.00000
    188      -9.3704      2.00000
    189      -9.3294      2.00000
    190      -9.2744      2.00000
    191      -9.2518      2.00000
    192      -9.2198      2.00000
    193      -9.1462      2.00000
    194      -9.1240      2.00000
    195      -9.0466      2.00000
    196      -8.9463      2.00000
    197      -8.9182      2.00000
    198      -8.9110      2.00000
    199      -8.8973      2.00000
    200      -8.8745      2.00000
    201      -8.8364      2.00000
    202      -8.7944      2.00000
    203      -8.7450      2.00000
    204      -8.7353      2.00000
    205      -8.6788      2.00000
    206      -8.6326      2.00000
    207      -8.6201      2.00000
    208      -8.5816      2.00000
    209      -8.5539      2.00000
    210      -8.5285      2.00000
    211      -8.5198      2.00000
    212      -8.5140      2.00000
    213      -8.4525      2.00000
    214      -8.3731      2.00000
    215      -8.2554      2.00000
    216      -8.2283      2.00000
    217      -8.1463      2.00000
    218      -8.1215      2.00000
    219      -8.0501      2.00000
    220      -8.0329      2.00000
    221      -7.9853      2.00000
    222      -7.9394      2.00000
    223      -7.8737      2.00000
    224      -7.8720      2.00000
    225      -7.7616      2.00000
    226      -7.7320      2.00000
    227      -7.6499      2.00000
    228      -7.6393      2.00000
    229      -7.5817      2.00000
    230      -7.5340      2.00000
    231      -7.2972      2.00000
    232      -7.1150      2.00000
    233      -7.0953      2.00000
    234      -6.9893      2.00000
    235      -6.9269      2.00000
    236      -6.7661      2.00000
    237      -6.7189      2.00000
    238      -6.6849      2.00000
    239      -6.6806      2.00000
    240      -6.5270      2.00000
    241      -6.4814      2.00000
    242      -6.4200      2.00000
    243      -6.3892      2.00000
    244      -6.3503      2.00000
    245      -6.3362      2.00000
    246      -6.3244      2.00000
    247      -6.0871      2.00000
    248      -6.0201      2.00000
    249      -5.9887      2.00000
    250      -5.8965      2.00000
    251      -5.8415      2.00000
    252      -5.7909      2.00000
    253      -5.7503      2.00000
    254      -5.7036      2.00000
    255      -5.6223      2.00000
    256      -5.5940      2.00000
    257      -5.5561      2.00000
    258      -5.5402      2.00000
    259      -5.4388      2.00000
    260      -5.4038      2.00000
    261      -5.3624      2.00000
    262      -5.3423      2.00000
    263      -5.2816      2.00000
    264      -5.2671      2.00000
    265      -5.2450      2.00000
    266      -5.2277      2.00000
    267      -5.1527      2.00000
    268      -5.1309      2.00000
    269      -5.0876      2.00000
    270      -5.0543      2.00000
    271      -5.0410      2.00000
    272      -5.0054      2.00000
    273      -4.9676      2.00000
    274      -4.9640      2.00000
    275      -4.9585      2.00000
    276      -4.9453      2.00000
    277      -4.9444      0.74924
    278      -4.9422      0.00000
    279      -4.9407      0.00000
    280      -4.9279      0.00000
    281      -4.9118      0.00000
    282      -4.8901      0.00000
    283      -4.8460      0.00000
    284      -4.8059      0.00000
    285      -4.7838      0.00000
    286      -4.7466      0.00000
    287      -4.7282      0.00000
    288      -4.6857      0.00000
    289      -4.5274      0.00000
    290      -4.4011      0.00000
    291      -4.2541      0.00000
    292      -4.1330      0.00000
    293      -4.0618      0.00000
    294      -3.7662      0.00000
    295      -3.7184      0.00000
    296      -3.1643      0.00000
    297      -3.1322      0.00000
    298      -3.0237      0.00000
    299      -2.9542      0.00000
    300      -2.9411      0.00000
    301      -2.6288      0.00000
    302      -2.5549      0.00000
    303      -2.5396      0.00000
    304      -2.5034      0.00000
    305      -2.4769      0.00000
    306      -2.4533      0.00000
    307      -2.3595      0.00000
    308      -2.3090      0.00000
    309      -2.1902      0.00000
    310      -2.1501      0.00000
    311      -2.0978      0.00000
    312      -1.9961      0.00000
    313      -1.9530      0.00000
    314      -1.9294      0.00000
    315      -1.6688      0.00000
    316      -1.6660      0.00000
    317      -1.5861      0.00000
    318      -1.5755      0.00000
    319      -1.5528      0.00000
    320      -1.4272      0.00000
    321      -1.3222      0.00000
    322      -1.2821      0.00000
    323      -1.2400      0.00000
    324      -1.1695      0.00000
    325      -1.0976      0.00000
    326      -1.0727      0.00000
    327      -1.0300      0.00000
    328      -0.9644      0.00000
    329      -0.9315      0.00000
    330      -0.8374      0.00000
    331      -0.7529      0.00000
    332      -0.6758      0.00000
    333      -0.6299      0.00000
    334      -0.6138      0.00000
    335      -0.6083      0.00000
    336      -0.5665      0.00000
    337      -0.5202      0.00000
    338      -0.4716      0.00000
    339      -0.4326      0.00000
    340      -0.4221      0.00000
    341      -0.3566      0.00000
    342      -0.3093      0.00000
    343      -0.2727      0.00000
    344      -0.2605      0.00000
    345      -0.1752      0.00000
    346      -0.1368      0.00000
    347      -0.0549      0.00000
    348      -0.0513      0.00000
    349      -0.0060      0.00000
    350       0.0453      0.00000
    351       0.0837      0.00000
    352       0.1012      0.00000
    353       0.1608      0.00000
    354       0.2061      0.00000
    355       0.2158      0.00000
    356       0.2398      0.00000
    357       0.2723      0.00000
    358       0.2917      0.00000
    359       0.3415      0.00000
    360       0.3634      0.00000
    361       0.3954      0.00000
    362       0.4004      0.00000
    363       0.4211      0.00000
    364       0.4512      0.00000
    365       0.4966      0.00000
    366       0.4991      0.00000
    367       0.5338      0.00000
    368       0.5789      0.00000
    369       0.5972      0.00000
    370       0.6301      0.00000
    371       0.6748      0.00000
    372       0.6801      0.00000
    373       0.6933      0.00000
    374       0.7191      0.00000
    375       0.7335      0.00000
    376       0.7530      0.00000
    377       0.7758      0.00000
    378       0.7859      0.00000
    379       0.7992      0.00000
    380       0.8191      0.00000
    381       0.8525      0.00000
    382       0.8588      0.00000
    383       0.8777      0.00000
    384       0.8930      0.00000
    385       0.9150      0.00000
    386       0.9216      0.00000
    387       0.9486      0.00000
    388       0.9585      0.00000
    389       0.9695      0.00000
    390       0.9871      0.00000
    391       1.0160      0.00000
    392       1.0264      0.00000
    393       1.0384      0.00000
    394       1.0538      0.00000
    395       1.0588      0.00000
    396       1.0748      0.00000
    397       1.0937      0.00000
    398       1.0966      0.00000
    399       1.1194      0.00000
    400       1.1226      0.00000
    401       1.1318      0.00000
    402       1.1345      0.00000
    403       1.1713      0.00000
    404       1.1873      0.00000
    405       1.1966      0.00000
    406       1.2035      0.00000
    407       1.2297      0.00000
    408       1.2347      0.00000
    409       1.2530      0.00000
    410       1.2560      0.00000
    411       1.2757      0.00000
    412       1.2840      0.00000
    413       1.3016      0.00000
    414       1.3326      0.00000
    415       1.3363      0.00000
    416       1.3498      0.00000
    417       1.3611      0.00000
    418       1.3654      0.00000
    419       1.3816      0.00000
    420       1.3916      0.00000
    421       1.4067      0.00000
    422       1.4261      0.00000
    423       1.4367      0.00000
    424       1.4451      0.00000
    425       1.4622      0.00000
    426       1.4691      0.00000
    427       1.4795      0.00000
    428       1.4953      0.00000
    429       1.5063      0.00000
    430       1.5089      0.00000
    431       1.5236      0.00000
    432       1.5319      0.00000
    433       1.5467      0.00000
    434       1.5531      0.00000
    435       1.5559      0.00000
    436       1.5675      0.00000
    437       1.5859      0.00000
    438       1.5970      0.00000
    439       1.6126      0.00000
    440       1.6185      0.00000
    441       1.6274      0.00000
    442       1.6360      0.00000
    443       1.6519      0.00000
    444       1.6668      0.00000
    445       1.6673      0.00000
    446       1.6758      0.00000
    447       1.6838      0.00000
    448       1.6908      0.00000
    449       1.7120      0.00000
    450       1.7226      0.00000
    451       1.7314      0.00000
    452       1.7401      0.00000
    453       1.7455      0.00000
    454       1.7556      0.00000
    455       1.7658      0.00000
    456       1.7821      0.00000
    457       1.7844      0.00000
    458       1.7990      0.00000
    459       1.8107      0.00000
    460       1.8121      0.00000
    461       1.8311      0.00000
    462       1.8370      0.00000
    463       1.8558      0.00000
    464       1.8641      0.00000
    465       1.8766      0.00000
    466       1.8830      0.00000
    467       1.8881      0.00000
    468       1.8936      0.00000
    469       1.9119      0.00000
    470       1.9207      0.00000
    471       1.9297      0.00000
    472       1.9422      0.00000
    473       1.9548      0.00000
    474       1.9631      0.00000
    475       1.9702      0.00000
    476       1.9819      0.00000
    477       1.9928      0.00000
    478       2.0045      0.00000
    479       2.0072      0.00000
    480       2.0261      0.00000
    481       2.0330      0.00000
    482       2.0427      0.00000
    483       2.0557      0.00000
    484       2.0720      0.00000
    485       2.0778      0.00000
    486       2.0906      0.00000
    487       2.0915      0.00000
    488       2.1003      0.00000
    489       2.1076      0.00000
    490       2.1151      0.00000
    491       2.1281      0.00000
    492       2.1361      0.00000
    493       2.1519      0.00000
    494       2.1559      0.00000
    495       2.1716      0.00000
    496       2.1890      0.00000
    497       2.1939      0.00000
    498       2.2007      0.00000
    499       2.2051      0.00000
    500       2.2158      0.00000
    501       2.2227      0.00000
    502       2.2271      0.00000
    503       2.2395      0.00000
    504       2.2477      0.00000
    505       2.2599      0.00000
    506       2.2649      0.00000
    507       2.2798      0.00000
    508       2.2863      0.00000
    509       2.2946      0.00000
    510       2.3037      0.00000
    511       2.3085      0.00000
    512       2.3366      0.00000
    513       2.3436      0.00000
    514       2.3485      0.00000
    515       2.3667      0.00000
    516       2.3683      0.00000
    517       2.3758      0.00000
    518       2.3792      0.00000
    519       2.3873      0.00000
    520       2.3932      0.00000
    521       2.4090      0.00000
    522       2.4194      0.00000
    523       2.4323      0.00000
    524       2.4358      0.00000
    525       2.4499      0.00000
    526       2.4515      0.00000
    527       2.4714      0.00000
    528       2.4764      0.00000

 k-point     6 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -30.2406      2.00000
      2     -29.7259      2.00000
      3     -28.8440      2.00000
      4     -28.4589      2.00000
      5     -28.3471      2.00000
      6     -27.9108      2.00000
      7     -27.8288      2.00000
      8     -27.4085      2.00000
      9     -27.3846      2.00000
     10     -26.8927      2.00000
     11     -26.6799      2.00000
     12     -26.6672      2.00000
     13     -26.6069      2.00000
     14     -24.8137      2.00000
     15     -24.3233      2.00000
     16     -23.7230      2.00000
     17     -23.3167      2.00000
     18     -22.9348      2.00000
     19     -22.6438      2.00000
     20     -22.5685      2.00000
     21     -22.4624      2.00000
     22     -22.2304      2.00000
     23     -21.8992      2.00000
     24     -21.7249      2.00000
     25     -21.5857      2.00000
     26     -21.1892      2.00000
     27     -21.1177      2.00000
     28     -21.0754      2.00000
     29     -20.9589      2.00000
     30     -20.7831      2.00000
     31     -20.7117      2.00000
     32     -20.6585      2.00000
     33     -20.5857      2.00000
     34     -20.4339      2.00000
     35     -20.4206      2.00000
     36     -20.2301      2.00000
     37     -20.1938      2.00000
     38     -20.1296      2.00000
     39     -20.0211      2.00000
     40     -19.9734      2.00000
     41     -19.9397      2.00000
     42     -19.9138      2.00000
     43     -19.5358      2.00000
     44     -19.2372      2.00000
     45     -19.2142      2.00000
     46     -18.8395      2.00000
     47     -18.8179      2.00000
     48     -18.7106      2.00000
     49     -18.6838      2.00000
     50     -18.6597      2.00000
     51     -18.4127      2.00000
     52     -18.1430      2.00000
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    186      -9.4146      2.00000
    187      -9.4064      2.00000
    188      -9.3704      2.00000
    189      -9.3294      2.00000
    190      -9.2744      2.00000
    191      -9.2518      2.00000
    192      -9.2198      2.00000
    193      -9.1462      2.00000
    194      -9.1239      2.00000
    195      -9.0466      2.00000
    196      -8.9463      2.00000
    197      -8.9182      2.00000
    198      -8.9110      2.00000
    199      -8.8973      2.00000
    200      -8.8745      2.00000
    201      -8.8364      2.00000
    202      -8.7944      2.00000
    203      -8.7450      2.00000
    204      -8.7353      2.00000
    205      -8.6788      2.00000
    206      -8.6326      2.00000
    207      -8.6201      2.00000
    208      -8.5816      2.00000
    209      -8.5539      2.00000
    210      -8.5285      2.00000
    211      -8.5198      2.00000
    212      -8.5140      2.00000
    213      -8.4525      2.00000
    214      -8.3731      2.00000
    215      -8.2554      2.00000
    216      -8.2283      2.00000
    217      -8.1463      2.00000
    218      -8.1215      2.00000
    219      -8.0501      2.00000
    220      -8.0329      2.00000
    221      -7.9853      2.00000
    222      -7.9394      2.00000
    223      -7.8737      2.00000
    224      -7.8720      2.00000
    225      -7.7616      2.00000
    226      -7.7320      2.00000
    227      -7.6499      2.00000
    228      -7.6393      2.00000
    229      -7.5817      2.00000
    230      -7.5340      2.00000
    231      -7.2972      2.00000
    232      -7.1150      2.00000
    233      -7.0953      2.00000
    234      -6.9893      2.00000
    235      -6.9269      2.00000
    236      -6.7661      2.00000
    237      -6.7189      2.00000
    238      -6.6849      2.00000
    239      -6.6806      2.00000
    240      -6.5270      2.00000
    241      -6.4814      2.00000
    242      -6.4200      2.00000
    243      -6.3892      2.00000
    244      -6.3503      2.00000
    245      -6.3362      2.00000
    246      -6.3244      2.00000
    247      -6.0871      2.00000
    248      -6.0201      2.00000
    249      -5.9887      2.00000
    250      -5.8965      2.00000
    251      -5.8415      2.00000
    252      -5.7909      2.00000
    253      -5.7503      2.00000
    254      -5.7036      2.00000
    255      -5.6223      2.00000
    256      -5.5940      2.00000
    257      -5.5561      2.00000
    258      -5.5401      2.00000
    259      -5.4388      2.00000
    260      -5.4038      2.00000
    261      -5.3624      2.00000
    262      -5.3423      2.00000
    263      -5.2816      2.00000
    264      -5.2671      2.00000
    265      -5.2450      2.00000
    266      -5.2277      2.00000
    267      -5.1527      2.00000
    268      -5.1309      2.00000
    269      -5.0876      2.00000
    270      -5.0543      2.00000
    271      -5.0410      2.00000
    272      -5.0054      2.00000
    273      -4.9676      2.00000
    274      -4.9640      2.00000
    275      -4.9585      2.00000
    276      -4.9453      2.00000
    277      -4.9444     -1.16043
    278      -4.9422      0.00000
    279      -4.9407      0.00000
    280      -4.9279      0.00000
    281      -4.9118      0.00000
    282      -4.8901      0.00000
    283      -4.8460      0.00000
    284      -4.8059      0.00000
    285      -4.7838      0.00000
    286      -4.7466      0.00000
    287      -4.7282      0.00000
    288      -4.6857      0.00000
    289      -4.5274      0.00000
    290      -4.4011      0.00000
    291      -4.2541      0.00000
    292      -4.1329      0.00000
    293      -4.0618      0.00000
    294      -3.7661      0.00000
    295      -3.7184      0.00000
    296      -3.1643      0.00000
    297      -3.1322      0.00000
    298      -3.0237      0.00000
    299      -2.9542      0.00000
    300      -2.9411      0.00000
    301      -2.6288      0.00000
    302      -2.5549      0.00000
    303      -2.5396      0.00000
    304      -2.5034      0.00000
    305      -2.4769      0.00000
    306      -2.4533      0.00000
    307      -2.3595      0.00000
    308      -2.3090      0.00000
    309      -2.1902      0.00000
    310      -2.1501      0.00000
    311      -2.0978      0.00000
    312      -1.9961      0.00000
    313      -1.9530      0.00000
    314      -1.9294      0.00000
    315      -1.6688      0.00000
    316      -1.6661      0.00000
    317      -1.5861      0.00000
    318      -1.5755      0.00000
    319      -1.5528      0.00000
    320      -1.4271      0.00000
    321      -1.3222      0.00000
    322      -1.2821      0.00000
    323      -1.2400      0.00000
    324      -1.1695      0.00000
    325      -1.0976      0.00000
    326      -1.0728      0.00000
    327      -1.0300      0.00000
    328      -0.9643      0.00000
    329      -0.9318      0.00000
    330      -0.8376      0.00000
    331      -0.7527      0.00000
    332      -0.6758      0.00000
    333      -0.6300      0.00000
    334      -0.6139      0.00000
    335      -0.6084      0.00000
    336      -0.5664      0.00000
    337      -0.5192      0.00000
    338      -0.4715      0.00000
    339      -0.4321      0.00000
    340      -0.4231      0.00000
    341      -0.3557      0.00000
    342      -0.3102      0.00000
    343      -0.2748      0.00000
    344      -0.2614      0.00000
    345      -0.1703      0.00000
    346      -0.1354      0.00000
    347      -0.0550      0.00000
    348      -0.0509      0.00000
    349      -0.0063      0.00000
    350       0.0465      0.00000
    351       0.0826      0.00000
    352       0.0942      0.00000
    353       0.1615      0.00000
    354       0.2032      0.00000
    355       0.2125      0.00000
    356       0.2376      0.00000
    357       0.2716      0.00000
    358       0.2953      0.00000
    359       0.3507      0.00000
    360       0.3612      0.00000
    361       0.3905      0.00000
    362       0.3963      0.00000
    363       0.4197      0.00000
    364       0.4545      0.00000
    365       0.4859      0.00000
    366       0.5084      0.00000
    367       0.5344      0.00000
    368       0.5873      0.00000
    369       0.6218      0.00000
    370       0.6302      0.00000
    371       0.6674      0.00000
    372       0.6953      0.00000
    373       0.7098      0.00000
    374       0.7173      0.00000
    375       0.7366      0.00000
    376       0.7447      0.00000
    377       0.7676      0.00000
    378       0.7758      0.00000
    379       0.7841      0.00000
    380       0.8051      0.00000
    381       0.8184      0.00000
    382       0.8523      0.00000
    383       0.8597      0.00000
    384       0.8886      0.00000
    385       0.9196      0.00000
    386       0.9358      0.00000
    387       0.9540      0.00000
    388       0.9739      0.00000
    389       1.0019      0.00000
    390       1.0132      0.00000
    391       1.0175      0.00000
    392       1.0421      0.00000
    393       1.0436      0.00000
    394       1.0656      0.00000
    395       1.0753      0.00000
    396       1.0850      0.00000
    397       1.0931      0.00000
    398       1.1038      0.00000
    399       1.1156      0.00000
    400       1.1228      0.00000
    401       1.1522      0.00000
    402       1.1537      0.00000
    403       1.1732      0.00000
    404       1.1781      0.00000
    405       1.1871      0.00000
    406       1.1955      0.00000
    407       1.2055      0.00000
    408       1.2183      0.00000
    409       1.2273      0.00000
    410       1.2475      0.00000
    411       1.2599      0.00000
    412       1.2676      0.00000
    413       1.3075      0.00000
    414       1.3131      0.00000
    415       1.3213      0.00000
    416       1.3346      0.00000
    417       1.3539      0.00000
    418       1.3619      0.00000
    419       1.3746      0.00000
    420       1.3857      0.00000
    421       1.3994      0.00000
    422       1.4085      0.00000
    423       1.4268      0.00000
    424       1.4355      0.00000
    425       1.4445      0.00000
    426       1.4577      0.00000
    427       1.4785      0.00000
    428       1.4813      0.00000
    429       1.4922      0.00000
    430       1.5056      0.00000
    431       1.5122      0.00000
    432       1.5307      0.00000
    433       1.5337      0.00000
    434       1.5438      0.00000
    435       1.5525      0.00000
    436       1.5738      0.00000
    437       1.5793      0.00000
    438       1.5913      0.00000
    439       1.6066      0.00000
    440       1.6104      0.00000
    441       1.6311      0.00000
    442       1.6376      0.00000
    443       1.6510      0.00000
    444       1.6663      0.00000
    445       1.6761      0.00000
    446       1.6920      0.00000
    447       1.7017      0.00000
    448       1.7156      0.00000
    449       1.7279      0.00000
    450       1.7319      0.00000
    451       1.7355      0.00000
    452       1.7511      0.00000
    453       1.7650      0.00000
    454       1.7771      0.00000
    455       1.7844      0.00000
    456       1.8075      0.00000
    457       1.8108      0.00000
    458       1.8214      0.00000
    459       1.8317      0.00000
    460       1.8437      0.00000
    461       1.8526      0.00000
    462       1.8620      0.00000
    463       1.8629      0.00000
    464       1.8801      0.00000
    465       1.8913      0.00000
    466       1.9057      0.00000
    467       1.9137      0.00000
    468       1.9201      0.00000
    469       1.9290      0.00000
    470       1.9401      0.00000
    471       1.9471      0.00000
    472       1.9605      0.00000
    473       1.9716      0.00000
    474       1.9729      0.00000
    475       1.9787      0.00000
    476       1.9937      0.00000
    477       1.9983      0.00000
    478       2.0059      0.00000
    479       2.0212      0.00000
    480       2.0307      0.00000
    481       2.0405      0.00000
    482       2.0533      0.00000
    483       2.0561      0.00000
    484       2.0619      0.00000
    485       2.0745      0.00000
    486       2.0849      0.00000
    487       2.0964      0.00000
    488       2.1017      0.00000
    489       2.1088      0.00000
    490       2.1169      0.00000
    491       2.1261      0.00000
    492       2.1359      0.00000
    493       2.1460      0.00000
    494       2.1555      0.00000
    495       2.1588      0.00000
    496       2.1597      0.00000
    497       2.1682      0.00000
    498       2.1906      0.00000
    499       2.1982      0.00000
    500       2.2111      0.00000
    501       2.2229      0.00000
    502       2.2327      0.00000
    503       2.2425      0.00000
    504       2.2527      0.00000
    505       2.2602      0.00000
    506       2.2657      0.00000
    507       2.2693      0.00000
    508       2.2801      0.00000
    509       2.2854      0.00000
    510       2.2902      0.00000
    511       2.3085      0.00000
    512       2.3115      0.00000
    513       2.3209      0.00000
    514       2.3309      0.00000
    515       2.3356      0.00000
    516       2.3428      0.00000
    517       2.3536      0.00000
    518       2.3580      0.00000
    519       2.3638      0.00000
    520       2.3714      0.00000
    521       2.3784      0.00000
    522       2.3860      0.00000
    523       2.4031      0.00000
    524       2.4094      0.00000
    525       2.4220      0.00000
    526       2.4271      0.00000
    527       2.4356      0.00000
    528       2.4487      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.354  -4.059  -0.002   0.001   0.000
 -4.059  -6.913  -0.006   0.002   0.001
 -0.002  -0.006  -0.331  -0.002  -0.001
  0.001   0.002  -0.002  -0.335   0.000
  0.000   0.001  -0.001   0.000  -0.336
 total augmentation occupancy for first ion, spin component:           1
  3.330  -0.567   0.417  -0.180  -0.052
 -0.567   0.114  -0.072   0.035   0.008
  0.417  -0.072   0.054  -0.020  -0.006
 -0.180   0.035  -0.020   0.022   0.000
 -0.052   0.008  -0.006   0.000   0.007


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


    CHARGE:  cpu time    8.3957: real time    8.5113
    FORLOC:  cpu time    0.3162: real time    0.3170
    FORNL :  cpu time  123.7226: real time  124.8293
    STRESS:  cpu time  753.9602: real time  760.9593
    FORCOR:  cpu time    0.8815: real time    0.9022
    FORHAR:  cpu time    0.6445: real time    0.6629
    MIXING:  cpu time    0.0374: real time    0.0375
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    62.28272    62.28272    62.28272
  Ewald   53466.06238 53502.48854 -4817.97570 -5790.52812 -6343.06599  4906.51222
  Hartree 59314.85676 58844.85187  2337.71837 -5177.85949 -6115.50008  3788.20001
  E(xc)   -2116.10518 -2112.03700 -2113.85555    -2.31943     0.74288     5.37763
  Local  ************************ -3514.80020 10923.68936 12459.96190 -8608.28264
  n-local  -593.81517  -594.72582  -611.59948     8.25273    -6.52260   -13.18178
  augment    80.40147    79.51739    78.54288    -0.21727     1.05349    -1.54809
  Kinetic  8556.57410  8501.22231  8539.42071    29.63149     1.11945   -85.18356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.19283   -19.00046   -40.26624    -9.35071    -2.21096    -8.10621
  in kB      -2.81535    -1.51999    -3.22121    -0.74804    -0.17687    -0.64848
  external pressure =       -2.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :    20027.78
      direct lattice vectors                 reciprocal lattice vectors
    27.156736374  0.000000000  0.000000000     0.036823276  0.000000000  0.000000000
     0.000000000 27.156736374  0.000000000     0.000000000  0.036823276  0.000000000
     0.000000000  0.000000000 27.156736374     0.000000000  0.000000000  0.036823276

  length of vectors
    27.156736374 27.156736374 27.156736374     0.036823276  0.036823276  0.036823276


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.576E+01 0.107E+03 0.560E+02   0.645E+01 -.113E+03 -.536E+02   -.705E+00 0.537E+01 -.221E+01   -.115E-03 -.569E-03 0.358E-03
   -.404E+01 -.591E+02 0.327E+02   0.644E+01 0.640E+02 -.297E+02   -.215E+01 -.457E+01 -.277E+01   -.982E-03 -.389E-03 -.316E-03
   0.103E+02 0.598E+02 0.534E+01   -.112E+02 -.611E+02 0.624E+00   0.782E+00 0.119E+01 -.539E+01   -.511E-03 0.129E-03 0.556E-03
   0.450E+02 0.818E+02 0.554E+02   -.443E+02 -.876E+02 -.534E+02   -.563E+00 0.534E+01 -.193E+01   -.501E-03 0.118E-02 -.123E-03
   -.382E+02 -.463E+02 -.806E+00   0.380E+02 0.469E+02 0.113E+01   -.948E-01 0.864E-03 0.880E-01   -.511E-03 0.452E-03 0.157E-03
   0.697E+02 -.614E+01 0.276E+02   -.718E+02 0.213E+01 -.313E+02   0.210E+01 0.399E+01 0.364E+01   0.383E-03 0.335E-03 -.107E-03
   0.461E+02 -.736E+02 0.594E+02   -.513E+02 0.746E+02 -.627E+02   0.476E+01 -.336E+00 0.333E+01   -.357E-03 -.712E-03 0.133E-03
   0.490E+02 -.879E+02 0.587E+01   -.496E+02 0.934E+02 -.295E+01   0.805E+00 -.485E+01 -.320E+01   0.450E-03 -.243E-03 0.223E-03
   0.497E+01 0.154E+02 -.156E+03   -.528E+01 -.155E+02 0.163E+03   0.190E+00 0.791E-01 -.721E+01   -.513E-03 -.555E-04 0.249E-04
   -.244E+02 -.433E+02 -.113E+03   0.275E+02 0.420E+02 0.118E+03   -.289E+01 0.125E+01 -.492E+01   -.473E-03 0.123E-03 -.651E-03
   -.550E+02 -.138E+02 0.344E+01   0.592E+02 0.921E+01 -.364E+01   -.378E+01 0.448E+01 0.278E+00   -.105E-02 -.116E-03 -.198E-03
   -.806E+02 -.403E+02 0.312E+01   0.811E+02 0.463E+02 -.358E+01   -.415E+00 -.599E+01 0.545E+00   -.207E-03 -.677E-03 -.188E-03
   0.996E+02 -.694E+02 -.594E+02   -.102E+03 0.740E+02 0.614E+02   0.257E+01 -.468E+01 -.198E+01   0.366E-03 0.175E-04 -.231E-03
   -.149E+02 -.550E+02 -.297E+02   0.168E+02 0.569E+02 0.350E+02   -.172E+01 -.168E+01 -.521E+01   -.506E-03 -.152E-03 -.771E-03
   -.280E+01 0.108E+03 -.745E+02   0.454E+00 -.113E+03 0.770E+02   0.228E+01 0.477E+01 -.243E+01   -.151E-03 0.770E-05 0.176E-04
   -.441E+02 -.216E+02 0.297E+02   0.489E+02 0.229E+02 -.325E+02   -.483E+01 -.137E+01 0.276E+01   -.303E-03 -.962E-04 -.161E-03
   -.512E+02 0.521E+02 -.104E+03   0.526E+02 -.541E+02 0.110E+03   -.161E+01 0.179E+01 -.526E+01   -.505E-04 -.106E-03 -.416E-04
   0.540E+01 0.330E+02 0.502E+02   -.205E+01 -.360E+02 -.540E+02   -.330E+01 0.296E+01 0.385E+01   -.195E-04 0.414E-04 -.317E-04
   -.830E+02 0.966E+02 0.619E+02   0.867E+02 -.999E+02 -.651E+02   -.387E+01 0.326E+01 0.292E+01   0.133E-04 -.538E-04 -.393E-04
   0.771E+02 -.167E+02 0.468E+02   -.809E+02 0.112E+02 -.509E+02   0.401E+01 0.469E+01 0.397E+01   0.697E-03 0.385E-04 0.454E-03
   0.932E+02 0.465E+02 0.758E+02   -.100E+03 -.466E+02 -.792E+02   0.665E+01 0.137E+00 0.338E+01   -.296E-03 0.515E-03 0.150E-03
   -.503E+02 -.331E+02 0.219E+02   0.503E+02 0.330E+02 -.219E+02   -.322E-02 -.715E-02 -.813E-02   0.118E-03 0.119E-03 -.143E-03
   -.181E+02 -.299E+02 0.482E+02   0.166E+02 0.353E+02 -.505E+02   0.153E+01 -.528E+01 0.224E+01   -.155E-03 -.144E-03 0.142E-03
   -.343E+01 -.930E+02 -.805E+02   0.488E+01 0.971E+02 0.844E+02   -.132E+01 -.415E+01 -.383E+01   -.517E-03 -.359E-03 -.984E-03
   -.549E+02 -.555E+02 -.392E+02   0.598E+02 0.559E+02 0.431E+02   -.474E+01 0.322E+00 -.333E+01   -.764E-03 -.848E-04 -.801E-04
   -.347E+01 -.447E+02 0.240E+02   0.151E+01 0.502E+02 -.281E+02   0.194E+01 -.563E+01 0.406E+01   -.494E-03 -.107E-03 0.242E-03
   -.481E+02 0.181E+02 -.475E+02   0.507E+02 -.228E+02 0.488E+02   -.250E+01 0.472E+01 -.137E+01   -.516E-03 -.213E-03 -.163E-03
   0.159E+02 -.590E+02 0.447E+02   -.160E+02 0.585E+02 -.442E+02   -.376E-01 -.103E+00 0.312E-01   0.140E-03 -.431E-03 0.379E-03
   0.301E+02 0.989E+02 -.101E+03   -.321E+02 -.103E+03 0.105E+03   0.174E+01 0.362E+01 -.393E+01   -.287E-03 0.999E-04 0.305E-04
   -.550E+02 -.762E+02 -.597E+02   0.578E+02 0.803E+02 0.622E+02   -.278E+01 -.410E+01 -.254E+01   -.618E-03 -.359E-04 -.258E-03
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   0.325E+03 0.279E+03 0.105E+03   -.315E+03 -.317E+03 -.833E+02   -.107E+02 0.378E+02 -.209E+02   0.333E-02 0.119E-02 0.108E-03
   0.233E+01 -.114E+03 0.635E+03   -.223E+02 0.109E+03 -.665E+03   0.227E+02 0.506E+01 0.334E+02   -.458E-02 -.227E-04 -.544E-03
   0.229E+03 0.173E+03 -.275E+01   -.228E+03 -.184E+03 0.245E+01   -.103E+01 0.117E+02 -.163E+00   0.144E-02 -.415E-03 0.559E-03
   0.217E+03 -.374E+03 0.150E+03   -.219E+03 0.404E+03 -.158E+03   0.217E+01 -.297E+02 0.994E+01   0.283E-02 -.814E-03 0.328E-02
   0.364E+02 0.250E+02 -.453E+03   -.401E+02 -.134E+02 0.446E+03   0.387E+01 -.120E+02 0.779E+01   -.238E-02 -.517E-03 0.481E-03
   -.475E+03 -.788E+02 0.192E+03   0.505E+03 0.667E+02 -.189E+03   -.294E+02 0.123E+02 -.161E+01   -.499E-03 -.432E-02 0.555E-03
   -.407E+03 -.487E+02 -.322E+03   0.431E+03 0.473E+02 0.336E+03   -.269E+02 0.153E+01 -.154E+02   0.787E-03 -.118E-02 0.142E-02
   -.177E+03 0.567E+02 -.126E+03   0.163E+03 -.481E+02 0.123E+03   0.146E+02 -.851E+01 0.243E+01   -.133E-02 -.181E-02 0.397E-03
   0.854E+02 0.121E+03 -.265E+03   -.890E+02 -.128E+03 0.273E+03   0.370E+01 0.737E+01 -.830E+01   -.310E-02 0.130E-02 0.182E-02
   0.245E+03 0.380E+03 0.251E+03   -.255E+03 -.405E+03 -.273E+03   0.108E+02 0.258E+02 0.228E+02   0.155E-03 0.795E-03 0.656E-03
   -.932E+01 0.119E+02 -.104E+03   0.492E+01 -.120E+02 0.118E+03   0.428E+01 0.314E+00 -.138E+02   -.216E-02 -.682E-03 0.114E-02
   0.220E+03 0.192E+03 0.191E+03   -.214E+03 -.180E+03 -.186E+03   -.500E+01 -.138E+02 -.595E+01   -.175E-02 0.249E-02 0.162E-02
   0.968E+02 0.301E+03 -.279E+03   -.977E+02 -.314E+03 0.282E+03   0.205E+01 0.138E+02 -.385E+01   -.819E-03 0.218E-02 0.132E-02
   0.252E+03 0.679E+02 -.290E+03   -.258E+03 -.689E+02 0.293E+03   0.675E+01 0.162E+01 -.445E+01   0.146E-02 -.117E-02 0.315E-03
   -.122E+03 -.269E+03 -.492E+03   0.134E+03 0.292E+03 0.529E+03   -.124E+02 -.229E+02 -.375E+02   -.273E-02 -.764E-03 -.706E-05
   0.351E+02 0.384E+02 -.219E+03   -.335E+02 -.374E+02 0.216E+03   -.111E+01 -.677E+00 0.332E+01   -.760E-03 -.430E-03 0.148E-02
   0.386E+01 -.342E+02 -.104E+03   -.159E+02 0.120E+02 0.674E+02   0.123E+02 0.227E+02 0.371E+02   -.325E-02 -.898E-03 -.689E-04
   0.501E+02 0.129E+03 -.142E+03   -.468E+02 -.130E+03 0.143E+03   -.319E+01 0.145E+01 -.140E+01   -.133E-02 0.199E-03 0.742E-03
   0.138E+03 0.128E+03 -.622E+02   -.139E+03 -.129E+03 0.615E+02   0.166E+01 0.155E+01 0.743E+00   -.959E-03 0.116E-02 0.119E-02
   0.113E+03 0.115E+03 -.706E+01   -.112E+03 -.114E+03 0.127E+02   -.250E+00 -.119E+01 -.500E+01   0.738E-03 0.404E-03 0.819E-03
   0.280E+03 0.367E+02 0.428E+02   -.277E+03 -.404E+02 -.380E+02   -.110E+01 0.372E+01 -.543E+01   0.151E-02 0.359E-04 0.155E-03
   0.214E+03 -.342E+02 -.214E+03   -.211E+03 0.308E+02 0.210E+03   -.404E+01 0.196E+01 0.651E+01   0.117E-02 -.766E-03 -.367E-03
   0.249E+03 0.109E+03 0.797E+02   -.250E+03 -.107E+03 -.786E+02   0.716E+00 -.218E+01 -.516E+00   0.130E-02 0.227E-03 0.531E-03
   0.217E+03 0.457E+02 -.215E+02   -.212E+03 -.438E+02 0.194E+02   -.324E+01 -.258E+01 0.113E+01   0.773E-03 0.845E-03 0.129E-02
   0.122E+03 0.982E+02 -.136E+03   -.125E+03 -.996E+02 0.139E+03   0.113E+01 0.630E+00 -.136E+01   -.386E-03 0.402E-04 0.848E-03
   0.546E+02 0.131E+03 -.411E+02   -.537E+02 -.130E+03 0.448E+02   -.220E+01 -.324E+01 -.452E+01   -.168E-03 0.147E-02 0.149E-02
   -.492E+02 -.338E+02 -.160E+03   0.489E+02 0.346E+02 0.163E+03   0.321E+00 -.131E+01 -.327E+01   -.157E-02 -.942E-03 0.319E-03
   -.516E+01 0.520E+02 -.227E+03   0.314E+01 -.525E+02 0.229E+03   0.231E+01 0.382E+00 -.205E+01   -.197E-02 0.593E-03 0.109E-02
   -.450E+02 -.655E+02 -.156E+03   0.470E+02 0.653E+02 0.157E+03   -.235E+01 -.208E+00 -.121E+01   -.130E-02 -.850E-03 0.183E-03
   -.934E+01 0.157E+02 -.250E+03   0.916E+01 -.156E+02 0.249E+03   0.261E+00 0.234E+00 0.178E+01   -.121E-02 -.562E-03 -.861E-03
   0.309E+02 -.140E+02 -.279E+03   -.318E+02 0.118E+02 0.279E+03   0.190E+00 0.254E+01 0.482E+00   0.881E-03 -.106E-02 -.519E-03
   -.229E+01 0.109E+03 -.250E+03   0.129E+01 -.106E+03 0.246E+03   0.365E+00 -.334E+01 0.304E+01   -.132E-03 0.161E-02 -.979E-04
 -----------------------------------------------------------------------------------------------
   -.862E+00 -.480E+02 -.268E+02   0.304E-11 0.105E-11 -.512E-12   0.102E+01 0.480E+02 0.268E+02   -.161E+00 -.120E-01 0.359E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     15.08568      7.14842     15.52618        -0.019571     -0.694091      0.143563
     11.77606     13.98554     16.43239         0.252848      0.323486      0.156140
     14.42580      8.96689     17.00835        -0.182121     -0.120883      0.572902
     11.09081      9.75168     16.07965         0.115226     -0.478709      0.130551
     18.57357     21.32834     18.94325        -0.373394      0.548363      0.411486
      8.30505     17.96559     18.45904        -0.036549     -0.009046     -0.060286
     11.24025     21.42994     15.84354        -0.363014      0.649237      0.078788
      5.94693     20.86395     15.60786         0.172092      0.621242     -0.282248
     16.09366      8.63820     23.18170        -0.111653      0.039567      0.023458
     10.33646     19.09100     22.09033         0.156429     -0.017649      0.034189
     14.79642     19.35087     17.16440         0.416760     -0.149670      0.083299
     20.17415      9.99120     20.68128         0.042912      0.011419      0.093057
      7.24104     16.52548     20.42913         0.004818     -0.050619     -0.001968
     10.94415     18.38688     17.35811         0.224284      0.206684      0.103573
     18.92772      5.60240     22.77857        -0.066331     -0.085541      0.005079
     10.71166     14.83490     18.69807        -0.026082     -0.012411     -0.012436
     20.85655      6.60834     23.85505        -0.183497     -0.196987      0.126398
     10.00996     12.69787     18.27937         0.048264     -0.006865      0.013455
     19.36287      5.94849     16.71931        -0.123705     -0.026121     -0.207611
      7.41181     19.80715     17.11306         0.199320     -0.801806     -0.153058
     10.72870      7.44192     17.17056        -0.154003      0.040634     -0.078618
     21.51888     18.61431     16.59107         0.008078     -0.108282      0.015123
     17.10343      9.58286     17.12328         0.023438      0.106106     -0.005184
      9.76201     21.45224     21.68018         0.131465     -0.096765      0.116681
     15.27301     21.15016     18.77091         0.073957      0.685812      0.557817
     15.93821      9.94900     18.96239        -0.018716     -0.059653     -0.006337
     11.87209     15.90280     20.36435         0.027097      0.000840      0.005867
      8.47736     21.44273     15.23752        -0.201054     -0.603762      0.504282
     15.60033      6.60155     22.32802        -0.338120     -0.121512     -0.047758
     11.92314     17.66365     20.60381         0.002311     -0.023163      0.001789
     13.36044     10.14676     19.83758         0.025642      0.009347     -0.069621
     11.50554     17.00961     19.01197        -0.003161     -0.011464      0.002576
     21.21272      7.16131     20.22694         1.142848      0.108598     -0.304188
      5.91769     14.68861     20.29083        -0.337619      0.020904      0.428421
      9.09433     16.74663     17.16237        -0.112287     -0.058201      0.277238
     17.82888     20.61617     20.62541        -0.321310      0.010680      0.272906
     10.55484     17.14877     22.62276         0.006779     -0.034210     -0.029808
     13.28079     16.98444     15.08443         0.074820     -0.066191      0.078234
     17.05327     21.01785     22.16386         0.490474      1.466714      0.299837
      8.83915     16.69457     22.43134         0.010461     -0.021526      0.052371
     14.63232     17.96867     15.66540         0.090805     -0.077238     -0.035973
     16.07190     20.90391     20.70446        -0.013932      0.848249     -0.520126
     10.11538     15.48268     22.20411         0.041754     -0.042509      0.041690
     13.32411     17.49780     16.78512        -0.192286      0.268587      0.077774
     16.03064     15.69356     19.04981         0.031655      0.061477      0.038408
     18.94461     12.85893     17.61644         0.172672      0.008314     -0.001712
     20.74092     14.28301     21.32729         0.173311      0.010042     -0.147286
     17.20376     12.36424     19.79706        -0.007868      0.058781     -0.029095
      8.72857     12.79880     23.10530         0.174923      0.052033     -0.090427
     14.70838     15.37764     16.97322         0.045698     -0.045794     -0.055734
     17.62816     12.55902     15.53942        -0.107466      0.138966     -0.065849
     19.38359     16.46136     18.65794        -0.273422     -0.043021     -0.021951
     20.05229     14.93389     17.02587        -0.509458      0.191759     -0.263289
     20.48653     15.75006     19.81069         0.166430     -0.282920      0.081773
      5.34894     11.58044     23.63023         1.478527      1.089683     -1.489088
     17.07210     15.22625     21.10480        -0.016497     -0.004869     -0.000294
     18.67782     15.90459     21.41358        -0.005410      0.043019      0.023274
     17.65362     16.62597     20.15335         0.017584     -0.044187      0.015093
     19.46754     10.58107     23.03086         0.049966      0.136609     -0.025866
     14.96213      8.13823     15.08991        -0.406593      1.235190      1.364937
     11.35780     13.14986     15.87139        -0.582928     -1.222992     -0.260925
     14.58634      9.17452     15.95278         0.306134     -1.340649     -1.543265
     10.96165     10.75771     15.67416        -0.036328      1.558016      0.140699
     11.49517     11.85428     16.34617        -1.101305      0.227157     -1.817470
     14.41343     10.44382     15.42069        -0.239889      2.359752     -0.366242
     13.54663     11.39906     17.43837        -0.747949      0.307370      1.149870
     18.18698      6.15333     18.53334        -0.467351      1.597948     -0.976809
      8.69507     18.71439     19.14548         0.469680     -1.450382      0.936419
     12.13275     21.36175     16.47237         1.466467     -2.199959     -0.048503
      6.10138     19.95877     15.01562        -1.371587     -2.300796      3.291280
     16.95410      8.19855     18.77705        -0.453867      0.421680     -0.637268
      9.79146     19.33348     21.18043         0.111346     -0.138487      0.155919
     14.10593     20.18576     17.21612         0.936486      2.133160      2.256851
     17.35235      6.95864     19.33251         0.466180     -2.195766      0.962840
      9.40529     18.31205     20.28681        -0.431532     -0.147177     -0.620074
     12.96352     20.22059     16.39615        -1.624136      1.097444     -2.280699
     17.21745      6.63046     20.84652         0.234776      3.653780     -0.666078
      9.90209     16.85756     20.52228         0.091697      0.108843      0.027612
     12.74448     19.08165     15.36430        -4.497094     -2.210468      3.354977
     18.56855      7.13857     21.38354        -0.553771     -0.859615     -0.000052
      9.09829     15.69797     19.85783        -0.117723     -0.130753      0.162699
     11.31017     18.52908     15.23007         3.467755      1.749831      2.425561
     20.11796      8.90498     20.77292         1.215191      0.607924      0.355788
      7.74182     15.62777     20.04693         0.131990      0.284253     -0.046064
     10.60906     18.08269     16.36503         0.481436      0.724667     -2.332771
     19.35438      6.49366     22.31522        -0.714939      0.051631     -0.235233
      9.78711     14.57997     19.22521        -0.127424     -0.059912      0.001530
     20.57424      6.96166     22.86036         2.270474      0.739260      0.922262
      9.39183     13.26456     18.97879         0.039799     -0.010557      0.167599
     18.64540      6.54907     17.27962         0.670544     -1.408235      0.893172
      8.47908     20.07061     18.84550        -0.849877      1.552862     -3.001028
     12.40068      6.30223     17.38691         0.285590      1.653855      2.402223
      5.81285     18.71576     15.58103         1.934026      2.265908     -4.739956
     17.38993      8.60979     17.51063         0.099899     -0.149619      0.250178
      9.50269     20.68659     20.94629        -0.866491      0.851288     -0.425119
     14.39363     21.20789     18.13191        -1.057378     -2.675209     -2.681111
     15.94751      7.28722     21.54692         0.674768     -1.189391      0.331039
     11.38706     16.85265     20.09333        -0.011779     -0.056430     -0.063231
     21.39010      8.11708     20.75820        -2.527868     -1.793725      4.643920
      6.89087     14.45845     19.84617        -0.268562      0.458275      0.401521
      9.53723     17.18472     16.26645        -1.133394     -1.047629     -1.043846
     21.48632      7.80768     22.25194        -2.162280      0.344636     -5.237566
      7.29602     13.06629     20.31941        -0.751460      0.372597     -1.144459
      9.11081     16.78760     15.00442         0.237404      0.097963      0.221661
     18.25419      7.79820     16.79165        -0.315127      0.238897      0.488667
      8.87399     21.04487     19.76490         1.108085     -0.569159      0.943242
     13.52860      6.17228     18.24034        -0.410776      1.005421     -1.302992
      6.08448     17.57077     14.83385        -0.429299     -0.523805      1.497460
     18.83763      9.43659     15.08638        -1.574100      0.648134      0.662729
      7.61793      6.55284     18.40584         2.928672     -1.574084      2.335795
     17.89042     18.54772     16.71265         0.408601      0.001836      0.162051
      7.09364     15.55931     15.66304        -0.032708      0.467827     -1.114265
     17.04735     21.23034     21.08740         0.219940     -2.920098     -0.417635
      9.85268     16.53642     22.04001        -0.045506     -0.041384      0.027593
     13.55195     17.80998     15.75649         0.707319      0.279582     -1.834026
     16.42087     15.03776     18.27314        -0.706517      0.287360     -0.417624
     18.04211     13.45143     17.46447        -0.135623     -0.113525     -0.527066
     17.64726     14.37932     18.45400         0.278946      0.001552      0.482769
     18.58645     14.70533     19.60981        -1.147846     -0.308868     -0.339028
     18.94970     13.45894     20.43484         0.721044      0.163619      0.225796
     20.05561     13.43959     21.29536        -0.345374      1.053480     -0.969575
     18.04656     12.38013     20.49117         0.016366      0.008356      0.095038
     18.19160     11.35443     21.44180         0.340104      0.026519      0.240465
     15.66074     14.86586     17.11017         0.324945      0.835810      1.646518
     17.30711     13.27894     16.29137         1.385998     -0.501775      0.748022
     19.80553     15.49666     18.98470         1.222062      0.178475     -1.269282
     20.31246     12.37626     22.19417         3.203561      0.067261      2.211353
     19.30518     11.39119     22.31055        -0.908529     -1.128871      0.001109
     16.14556     14.02844     16.11623        -3.873693     -0.831006     -5.008706
     17.94965     15.67724     20.62436         0.044201      0.175158      0.104431
     13.98928     11.56329     16.17034         0.665118     -1.651674     -0.963443
     12.21698     11.64451     17.57172         1.658143     -0.474248      1.243555
     14.24439     11.11956     18.40675         0.078835     -0.063367     -0.042035
     18.87531      8.16566     15.58491         0.475501      0.281445     -0.709922
      8.64068      6.32554     19.44145        -1.296427      1.398635     -1.479528
     13.59837      7.16177     19.23352        -0.582959     -0.969125     -0.088411
      6.00259     16.33321     15.54631         0.875970     -0.098512      0.710285
      6.34384      8.34197     23.00813         0.906492      0.401815     -1.338470
     16.86626     18.72735     16.14260         0.824903     -0.136347      0.380708
      8.13261     15.75572     14.82157         0.028994      0.534339      0.739094
     18.02946     10.31822     15.32274         1.311007     -1.039140     -0.460529
      7.19398      7.78364     18.35425        -1.531070      2.291208      0.369178
     18.91745     18.37078     17.28415        -1.138853      0.177228     -0.565381
      7.09051     14.58185     16.44299        -0.741488     -0.326686      0.852438
     15.34680     13.86690     14.95086         2.713021      0.506049      3.486150
      8.39385     12.47473     19.56077         0.197659      0.099217     -0.465344
      7.94213     20.50441     17.63093        -0.166908      0.787429      1.633385
     16.11587      8.65981     22.16214         0.235517     -0.374749      0.344515
     20.56963     14.90726     17.90382         0.219816      0.145685      1.614363
     21.52616     12.30439     22.90923        -3.213812      0.124537     -1.826014
     18.88733      8.43632     20.95371         0.595439      0.064461     -0.315059
     13.08253      9.33537     20.42540         0.009076      0.166161      0.358574
      7.24570      5.62602     17.60075         0.395643      0.515927      0.732053
     16.19656      9.15068     19.55628        -0.128186      0.235249      0.337245
     11.63896      7.45143     17.62969         0.881803     -1.737974     -0.879563
      9.27851      7.74836     22.33983         1.202310      0.684266     -0.351541
      8.02903     10.67512     22.07638         1.019766      0.646747     -0.862603
     14.76661     16.82054     22.90405        -0.232668     -0.398605     -0.646338
     10.64136     11.26029     21.05522         0.436206      0.285213      0.404326
     14.46274     16.25943     21.98458         0.238641      0.410785      0.669545
     14.66736      8.23597     20.42489         0.116774      0.038055     -0.388209
     11.94792      8.09209     19.38554         0.496084      0.371045      0.044089
      8.93482     10.75577     20.37197         0.559582     -0.375313      0.638827
      6.03162     13.98583     18.03535         1.096146      0.026729     -0.680996
      7.09869     12.28999     22.09171        -1.091874     -1.357843      2.541822
      6.63035     11.65504     18.82523        -0.340869     -0.590502      0.583396
      6.86882      9.07555     19.61953         0.925409     -0.684924     -0.985616
      7.85956      8.88257     22.31997        -2.611271     -0.800643      1.616513
      9.61225      7.93296     20.51366        -1.315786     -2.202012     -0.832687
     17.29760      9.64932     21.16709        -0.010263     -0.600379     -0.446274
     11.96841     10.09539     21.82537         0.290846     -0.094263     -0.509237
     11.58114     12.90579     20.77701        -0.269354     -0.349634      0.020317
     11.82422     10.41448     24.44106         0.081260      0.294265     -0.032263
      9.69728     11.28489     22.92392        -0.692956      0.323128     -0.208014
     10.51580      8.54257     23.45581        -0.639217     -0.639420     -0.429809
 -----------------------------------------------------------------------------------
    total drift:                                0.001028      0.002312      0.003012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1048.73893371 eV

  energy  without entropy=    -1048.73893371  energy(sigma->0) =    -1048.73893371
 


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


    POTLOK:  cpu time    0.7827: real time    0.8978


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


 writing wavefunctions
     LOOP+:  cpu time47994.1682: real time48588.0433
    4ORBIT:  cpu time    0.0000: real time    0.0000
 BZINTS: Fermi energy: -4.944391;553.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.000001

 total amount of memory used by VASP MPI-rank0   599056. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     227435. kBytes
   fftplans  :      36182. kBytes
   grid      :      65808. kBytes
   one-center:         46. kBytes
   wavefun   :     239585. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    48287.246
                            User time (sec):    47973.013
                          System time (sec):      314.234
                         Elapsed time (sec):    48884.727
  
                   Maximum memory used (kb):      756092.
                   Average memory used (kb):           0.
  
                          Minor page faults:      2025519
                          Major page faults:           31
                 Voluntary context switches:       564734
