 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.12  14:20:02
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 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 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 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Cu  H  C  N  O                          
  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

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Cu  H  C  N  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.248  0.036  0.998- 169 1.98 166 1.98 200 2.04 198 2.04
   2  0.745  0.961  0.002- 168 1.96 167 1.97 199 2.00 201 2.04
   3  0.461  0.996  0.106- 162 1.91 196 1.94 172 1.94
   4  0.542  0.998  0.894- 163 1.92 197 1.94 173 1.95
   5  0.960  0.112  0.107- 164 1.92 194 1.94 170 1.95
   6  0.040  0.862  0.887- 195 1.98 202 1.98 165 1.98 171 2.02
   7  0.749  0.169  0.997- 191 1.86 192 1.86
   8  0.234  0.815  0.983- 193 1.90 190 1.93 202 2.10
   9  0.963  0.134  0.301-  82 1.09
  10  0.043  0.867  0.701-  83 1.09
  11  0.461  0.170  0.301-  84 1.09
  12  0.544  0.825  0.701-  85 1.09
  13  0.398  0.010  0.294-  94 1.09
  14  0.605  0.989  0.711-  95 1.09
  15  0.898  0.287  0.295-  96 1.09
  16  0.092  0.726  0.693-  97 1.09
  17  0.357  0.230  0.629- 122 1.10
  18  0.644  0.770  0.375- 123 1.10
  19  0.143  0.596  0.364- 124 1.10
  20  0.857  0.401  0.631- 125 1.10
  21  0.433  0.161  0.668- 122 1.10
  22  0.567  0.840  0.337- 123 1.10
  23  0.070  0.487  0.327- 124 1.10
  24  0.931  0.510  0.670- 125 1.10
  25  0.457  0.142  0.564- 122 1.10
  26  0.543  0.857  0.441- 123 1.10
  27  0.044  0.574  0.431- 124 1.10
  28  0.957  0.424  0.566- 125 1.10
  29  0.395  1.000  0.607- 126 1.10
  30  0.600  0.001  0.400- 127 1.10
  31  0.109  0.390  0.392- 128 1.10
  32  0.893  0.610  0.609- 129 1.10
  33  0.735  0.055  0.462- 127 1.10
  34  0.260  0.946  0.544- 126 1.10
  35  0.243  0.402  0.456- 128 1.10
  36  0.760  0.599  0.544- 129 1.10
  37  0.610  0.024  0.507- 127 1.10
  38  0.388  0.976  0.500- 126 1.10
  39  0.114  0.476  0.498- 128 1.10
  40  0.890  0.526  0.502- 129 1.10
  41  0.156  0.817  0.176- 138 1.09
  42  0.839  0.186  0.827- 139 1.09
  43  0.659  0.358  0.166- 140 1.09
  44  0.339  0.638  0.828- 141 1.09
  45  0.276  0.072  0.841- 150 1.09
  46  0.723  0.941  0.170- 151 1.09
  47  0.228  0.224  0.159- 152 1.09
  48  0.771  0.772  0.841- 153 1.09
  49  0.129  0.784  0.473- 154 1.10
  50  0.871  0.215  0.528- 155 1.09
  51  0.372  0.313  0.529- 156 1.09
  52  0.633  0.683  0.468- 157 1.10
  53  0.148  0.874  0.446- 154 1.10
  54  0.852  0.126  0.556- 155 1.10
  55  0.351  0.430  0.556- 156 1.10
  56  0.653  0.565  0.440- 157 1.10
  57  0.146  0.761  0.366- 154 1.09
  58  0.852  0.239  0.635- 155 1.09
  59  0.352  0.396  0.636- 156 1.09
  60  0.651  0.601  0.361- 157 1.09
  61  0.043  0.332  0.685- 158 1.10
  62  0.955  0.669  0.317- 159 1.10
  63  0.459  0.645  0.313- 160 1.10
  64  0.544  0.353  0.685- 161 1.10
  65  0.190  0.293  0.640- 158 1.10
  66  0.809  0.708  0.364- 159 1.10
  67  0.313  0.650  0.359- 160 1.10
  68  0.691  0.348  0.640- 161 1.10
  69  0.071  0.317  0.583- 158 1.10
  70  0.929  0.683  0.420- 159 1.10
  71  0.573  0.265  0.583- 161 1.10
  72  0.432  0.732  0.416- 160 1.10
  73  0.164  0.724  0.826- 202 0.97
  74  0.252  0.045  0.227- 162 1.37  94 1.39  78 1.43
  75  0.754  0.953  0.776- 163 1.37  95 1.39  79 1.43
  76  0.750  0.186  0.228- 164 1.37  96 1.39  80 1.43
  77  0.242  0.823  0.763- 165 1.37  97 1.39  81 1.43
  78  0.129  0.079  0.228- 170 1.38  82 1.39  74 1.43
  79  0.877  0.919  0.775- 171 1.38  83 1.39  75 1.43
  80  0.627  0.153  0.228- 172 1.38  84 1.39  76 1.43
  81  0.370  0.850  0.768- 173 1.38  85 1.39  77 1.43
  82  0.056  0.107  0.297-   9 1.09  78 1.39  86 1.41
  83  0.949  0.893  0.706-  10 1.09  79 1.39  87 1.41
  84  0.554  0.194  0.298-  11 1.09  80 1.39  88 1.41
  85  0.447  0.805  0.701-  12 1.09  81 1.39  89 1.41
  86  0.110  0.103  0.368- 178 1.36  82 1.41  90 1.45
  87  0.893  0.898  0.636- 179 1.36  83 1.41  91 1.45
  88  0.609  0.268  0.368- 180 1.36  84 1.41  92 1.45
  89  0.392  0.732  0.629- 181 1.37  85 1.41  93 1.45
  90  0.233  0.066  0.366- 174 1.37  94 1.41  86 1.45
  91  0.770  0.934  0.638- 175 1.37  95 1.40  87 1.45
  92  0.733  0.303  0.367- 177 1.37  96 1.41  88 1.45
  93  0.264  0.702  0.627- 176 1.36  97 1.40  89 1.45
  94  0.305  0.037  0.295-  13 1.09  74 1.39  90 1.41
  95  0.699  0.962  0.710-  14 1.09  75 1.39  91 1.40
  96  0.804  0.261  0.295-  15 1.09  76 1.39  92 1.41
  97  0.188  0.748  0.695-  16 1.09  77 1.39  93 1.40
  98  0.218  0.095  0.503- 174 1.32 102 1.44 118 1.53
  99  0.782  0.906  0.501- 175 1.32 103 1.45 119 1.53
 100  0.283  0.590  0.492- 176 1.32 105 1.44 120 1.53
 101  0.718  0.410  0.504- 177 1.32 104 1.44 121 1.53
 102  0.099  0.137  0.506- 178 1.32  98 1.44 106 1.52
 103  0.902  0.863  0.497- 179 1.32  99 1.45 107 1.52
 104  0.599  0.371  0.507- 180 1.32 101 1.44 109 1.52
 105  0.405  0.627  0.490- 181 1.32 100 1.44 108 1.52
 106  0.035  0.191  0.588- 110 1.51 102 1.52 155 1.53 158 1.56
 107  0.964  0.810  0.414- 111 1.52 103 1.52 154 1.53 159 1.56
 108  0.469  0.599  0.408- 112 1.52 105 1.52 157 1.53 160 1.56
 109  0.535  0.398  0.589- 113 1.51 104 1.52 156 1.53 161 1.56
 110  0.068  0.155  0.650- 183 1.31 114 1.44 106 1.51
 111  0.930  0.847  0.354- 182 1.31 115 1.44 107 1.52
 112  0.435  0.502  0.347- 184 1.31 116 1.44 108 1.52
 113  0.568  0.495  0.651- 185 1.31 117 1.44 109 1.51
 114  0.187  0.114  0.649- 186 1.32 110 1.44 118 1.52
 115  0.812  0.889  0.356- 187 1.31 111 1.44 119 1.52
 116  0.316  0.462  0.348- 188 1.32 112 1.44 120 1.52
 117  0.686  0.536  0.650- 189 1.32 113 1.44 121 1.52
 118  0.279  0.091  0.580- 114 1.52  98 1.53 126 1.54 122 1.55
 119  0.720  0.910  0.425- 115 1.52  99 1.53 127 1.54 123 1.55
 120  0.224  0.509  0.417- 116 1.52 100 1.53 128 1.54 124 1.55
 121  0.778  0.490  0.581- 117 1.52 101 1.53 129 1.54 125 1.55
 122  0.388  0.161  0.613-  17 1.10  25 1.10  21 1.10 118 1.55
 123  0.612  0.839  0.392-  18 1.10  26 1.10  22 1.10 119 1.55
 124  0.113  0.544  0.382-  27 1.10  19 1.10  23 1.10 120 1.55
 125  0.888  0.453  0.614-  20 1.10  28 1.10  24 1.10 121 1.55
 126  0.334  0.997  0.556-  38 1.10  34 1.10  29 1.10 118 1.54
 127  0.663  0.004  0.450-  37 1.10  33 1.10  30 1.10 119 1.54
 128  0.169  0.440  0.443-  31 1.10  35 1.10  39 1.10 120 1.54
 129  0.834  0.561  0.557-  32 1.10  40 1.10  36 1.10 121 1.54
 130  0.143  0.113  0.773- 186 1.37 150 1.40 134 1.45
 131  0.856  0.894  0.235- 187 1.37 151 1.40 135 1.45
 132  0.360  0.336  0.225- 188 1.37 152 1.40 136 1.45
 133  0.640  0.661  0.773- 189 1.37 153 1.40 137 1.45
 134  0.019  0.147  0.770- 183 1.36 139 1.41 130 1.45
 135  0.979  0.858  0.236- 182 1.36 138 1.40 131 1.45
 136  0.482  0.374  0.226- 184 1.36 140 1.41 132 1.45
 137  0.517  0.623  0.770- 185 1.36 141 1.40 133 1.45
 138  0.064  0.844  0.174-  41 1.09 142 1.39 135 1.40
 139  0.932  0.161  0.831-  42 1.09 143 1.39 134 1.41
 140  0.567  0.328  0.163-  43 1.09 144 1.39 136 1.41
 141  0.430  0.669  0.831-  44 1.09 145 1.39 137 1.40
 142  0.024  0.864  0.110- 190 1.37 138 1.39 147 1.43
 143  0.972  0.144  0.896- 191 1.37 139 1.39 146 1.43
 144  0.527  0.244  0.099- 192 1.37 140 1.39 148 1.43
 145  0.468  0.752  0.896- 193 1.37 141 1.39 149 1.43
 146  0.096  0.112  0.900- 198 1.37 150 1.39 143 1.43
 147  0.902  0.898  0.109- 199 1.37 151 1.39 142 1.43
 148  0.406  0.208  0.098- 200 1.37 152 1.39 144 1.43
 149  0.590  0.789  0.900- 201 1.37 153 1.39 145 1.43
 150  0.182  0.096  0.839-  45 1.09 146 1.39 130 1.40
 151  0.817  0.914  0.170-  46 1.09 147 1.39 131 1.40
 152  0.321  0.252  0.160-  47 1.09 148 1.39 132 1.40
 153  0.677  0.745  0.839-  48 1.09 149 1.39 133 1.40
 154  0.106  0.806  0.426-  57 1.09  49 1.10  53 1.10 107 1.53
 155  0.893  0.193  0.576-  58 1.09  50 1.09  54 1.10 106 1.53
 156  0.393  0.382  0.577-  59 1.09  51 1.09  55 1.10 109 1.53
 157  0.611  0.613  0.420-  60 1.09  52 1.10  56 1.10 108 1.53
 158  0.089  0.290  0.627-  65 1.10  69 1.10  61 1.10 106 1.56
 159  0.910  0.711  0.376-  66 1.10  70 1.10  62 1.10 107 1.56
 160  0.414  0.660  0.371-  72 1.10  67 1.10  63 1.10 108 1.56
 161  0.590  0.337  0.627-  68 1.10  71 1.10  64 1.10 109 1.56
 162  0.298  0.025  0.151- 166 1.34  74 1.37   3 1.91
 163  0.706  0.970  0.852- 167 1.34  75 1.37   4 1.92
 164  0.797  0.129  0.151- 168 1.34  76 1.37   5 1.92
 165  0.192  0.883  0.837- 169 1.33  77 1.37   6 1.98
 166  0.209  0.044  0.107- 162 1.34 170 1.35   1 1.98
 167  0.795  0.949  0.894- 163 1.34 171 1.34   2 1.97
 168  0.707  0.066  0.108- 164 1.34 172 1.34   2 1.96
 169  0.283  0.939  0.885- 165 1.33 173 1.35   1 1.98
 170  0.106  0.077  0.152- 166 1.35  78 1.38   5 1.95
 171  0.898  0.917  0.850- 167 1.34  79 1.38   6 2.02
 172  0.604  0.078  0.152- 168 1.34  80 1.38   3 1.94
 173  0.392  0.922  0.845- 169 1.35  81 1.38   4 1.95
 174  0.282  0.061  0.435-  98 1.32  90 1.37
 175  0.720  0.939  0.570-  99 1.32  91 1.37
 176  0.216  0.628  0.559- 100 1.32  93 1.36
 177  0.782  0.376  0.436- 101 1.32  92 1.37
 178  0.046  0.138  0.440- 102 1.32  86 1.36
 179  0.956  0.863  0.563- 103 1.32  87 1.36
 180  0.546  0.304  0.440- 104 1.32  88 1.36
 181  0.458  0.693  0.558- 105 1.32  89 1.37
 182  0.011  0.834  0.296- 111 1.31 135 1.36
 183  0.986  0.168  0.707- 110 1.31 134 1.36
 184  0.515  0.458  0.288- 112 1.31 136 1.36
 185  0.486  0.539  0.708- 113 1.31 137 1.36
 186  0.223  0.095  0.710- 114 1.32 130 1.37
 187  0.776  0.910  0.297- 115 1.31 131 1.37
 188  0.280  0.382  0.288- 116 1.32 132 1.37
 189  0.720  0.616  0.710- 117 1.32 133 1.37
 190  0.081  0.857  0.041- 195 1.34 142 1.37   8 1.93
 191  0.914  0.151  0.965- 194 1.35 143 1.37   7 1.86
 192  0.584  0.182  0.030- 197 1.35 144 1.37   7 1.86
 193  0.408  0.814  0.964- 196 1.35 145 1.37   8 1.90
 194  0.997  0.124  0.008- 198 1.33 191 1.35   5 1.94
 195  0.998  0.886  0.001- 199 1.32 190 1.34   6 1.98
 196  0.489  0.884  0.007- 201 1.33 193 1.35   3 1.94
 197  0.503  0.112  0.989- 200 1.33 192 1.35   4 1.94
 198  0.105  0.101  0.971- 194 1.33 146 1.37   1 2.04
 199  0.891  0.910  0.039- 195 1.32 147 1.37   2 2.00
 200  0.396  0.125  0.028- 197 1.33 148 1.37   1 2.04
 201  0.598  0.871  0.970- 196 1.33 149 1.37   2 2.04
 202  0.116  0.748  0.876-  73 0.97   6 1.98   8 2.10
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.046729  0.000026  0.001735      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    202
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14574
   dimension x,y,z NGX =    80 NGY =  126 NGZ =  140
   dimension x,y,z NGXF=   160 NGYF=  252 NGZF=  280
   support grid    NGXF=   160 NGYF=  252 NGZF=  280
   ions per type =               8  65  88  40   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.43, 12.64, 12.89 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.86, 25.28, 25.77 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    80 NGY =  123 NGZ =  134
 SYSTEM =  unknown system                          
 POSCAR =  Cu  H  C  N  O                          

 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  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.  19.89 30.81 33.58*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      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=  -0.262E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  5.00  6.00
  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 =     711.0000    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 =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.08        94.99
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.031388  1.949041 14.473347  1.063761
  Thomas-Fermi vector in A             =   2.165534
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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     =    PE    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

 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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before 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          104
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     2843.33
      direct lattice vectors                 reciprocal lattice vectors
    10.699900000  0.000000000  0.000000000     0.093458817  0.000051708  0.003470934
    -0.009167950 16.570497464  0.000000000     0.000000000  0.060348218  0.031176086
    -0.590994602 -8.284567830 16.036615518     0.000000000  0.000000000  0.062357297

  length of vectors
    10.699900000 16.570500000 18.059799999     0.093523262  0.067925369  0.062357297


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.04672941  0.00002585  0.00173547       0.500
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000 -0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.24811486  0.03636832  0.99784459
   0.74469088  0.96060199  0.00248930
   0.46053444  0.99615148  0.10600741
   0.54152394  0.99811007  0.89356386
   0.96005251  0.11185304  0.10670207
   0.04019980  0.86188771  0.88681368
   0.74915102  0.16909064  0.99733700
   0.23384857  0.81545200  0.98281835
   0.96250990  0.13422938  0.30071183
   0.04303632  0.86736353  0.70102572
   0.46072990  0.17022241  0.30104045
   0.54354727  0.82452250  0.70058548
   0.39821689  0.00973909  0.29394793
   0.60531962  0.98876116  0.71135085
   0.89788908  0.28650034  0.29483653
   0.09154014  0.72583431  0.69268980
   0.35748325  0.23048162  0.62919698
   0.64372527  0.76977294  0.37465449
   0.14339308  0.59603757  0.36441480
   0.85717477  0.40073446  0.63073408
   0.43269194  0.16064612  0.66790402
   0.56683591  0.83988439  0.33695327
   0.06988440  0.48703406  0.32728040
   0.93132276  0.50971878  0.67003539
   0.45677224  0.14229430  0.56363077
   0.54340502  0.85679463  0.44084052
   0.04448243  0.57430546  0.43075236
   0.95710259  0.42405925  0.56586691
   0.39498653  0.99992274  0.60684001
   0.59992953  0.00050189  0.39997218
   0.10879623  0.39049177  0.39184577
   0.89306878  0.60951711  0.60890342
   0.73527356  0.05531063  0.46169031
   0.26004871  0.94604971  0.54388284
   0.24339796  0.40249218  0.45596653
   0.75992927  0.59870956  0.54396141
   0.61016799  0.02391290  0.50705587
   0.38801573  0.97586309  0.49951874
   0.11411301  0.47606227  0.49826723
   0.88983377  0.52583946  0.50173305
   0.15630746  0.81667329  0.17617246
   0.83941854  0.18637222  0.82676859
   0.65899423  0.35780322  0.16618095
   0.33889081  0.63751771  0.82808371
   0.27553653  0.07199729  0.84141757
   0.72344721  0.94067897  0.16967795
   0.22841967  0.22412701  0.15939710
   0.77100662  0.77204656  0.84147244
   0.12904748  0.78352126  0.47264711
   0.87130637  0.21545836  0.52828853
   0.37176413  0.31275924  0.52928001
   0.63336599  0.68276986  0.46808069
   0.14847502  0.87386913  0.44607230
   0.85157802  0.12582063  0.55571763
   0.35130738  0.42966471  0.55645968
   0.65280451  0.56549846  0.43979853
   0.14625140  0.76082143  0.36616267
   0.85186270  0.23924444  0.63486588
   0.35248628  0.39570208  0.63582680
   0.65116727  0.60061381  0.36116785
   0.04300610  0.33204119  0.68511089
   0.95516816  0.66909219  0.31721032
   0.45936364  0.64453834  0.31268630
   0.54384214  0.35306007  0.68538651
   0.19008217  0.29257480  0.63973162
   0.80874883  0.70828608  0.36362099
   0.31291288  0.64996275  0.35871347
   0.69092999  0.34812466  0.64032775
   0.07130607  0.31746553  0.58253875
   0.92852473  0.68255126  0.41960475
   0.57286233  0.26546845  0.58277322
   0.43195584  0.73186867  0.41571365
   0.16438025  0.72365275  0.82558754
   0.25157293  0.04484925  0.22720006
   0.75360968  0.95275764  0.77618872
   0.75031378  0.18554728  0.22761848
   0.24158647  0.82349629  0.76332565
   0.12853625  0.07860091  0.22782675
   0.87696905  0.91913739  0.77515857
   0.62673160  0.15294437  0.22821399
   0.36976138  0.84974281  0.76763704
   0.05584212  0.10695753  0.29748920
   0.94903331  0.89345677  0.70550610
   0.55412418  0.19424846  0.29782406
   0.44658046  0.80457967  0.70063225
   0.10993314  0.10251322  0.36757319
   0.89348891  0.89838331  0.63598831
   0.60891706  0.26810599  0.36809762
   0.39201700  0.73195051  0.62889267
   0.23342551  0.06577520  0.36598745
   0.76956650  0.93434032  0.63824377
   0.73278446  0.30286392  0.36669333
   0.26441181  0.70166130  0.62734434
   0.30502547  0.03651893  0.29454968
   0.69904729  0.96248376  0.70992536
   0.80426091  0.26076948  0.29518136
   0.18798144  0.74847720  0.69537116
   0.21787575  0.09479034  0.50335434
   0.78242122  0.90572024  0.50099474
   0.28336627  0.59007044  0.49200282
   0.71792937  0.41024283  0.50442314
   0.09909121  0.13729175  0.50641296
   0.90170187  0.86331027  0.49703505
   0.59904365  0.37063810  0.50729594
   0.40486749  0.62712069  0.49044825
   0.03503919  0.19108411  0.58840470
   0.96422388  0.80952702  0.41448334
   0.46880919  0.59895014  0.40849829
   0.53534393  0.39783415  0.58914114
   0.06771856  0.15501559  0.64985470
   0.93049965  0.84671962  0.35399739
   0.43487362  0.50175839  0.34650765
   0.56752061  0.49531546  0.65063666
   0.18709118  0.11411179  0.64904281
   0.81167252  0.88878525  0.35637632
   0.31567695  0.46173349  0.34786891
   0.68605787  0.53637611  0.64977426
   0.27864070  0.09115809  0.57960235
   0.72031476  0.90991666  0.42549252
   0.22355888  0.50904779  0.41660411
   0.77837057  0.49015557  0.58077279
   0.38831264  0.16135482  0.61253885
   0.61179687  0.83879056  0.39199231
   0.11336505  0.54420417  0.38217852
   0.88789178  0.45346744  0.61434721
   0.33390336  0.99675319  0.55566400
   0.66279892  0.00386765  0.45043856
   0.16906735  0.43992092  0.44264452
   0.83379480  0.56073755  0.55699346
   0.14255696  0.11276204  0.77256451
   0.85576054  0.89448739  0.23479331
   0.35978591  0.33598666  0.22506619
   0.63969471  0.66132974  0.77265742
   0.01864735  0.14679680  0.76951461
   0.97872775  0.85790257  0.23564324
   0.48231977  0.37414701  0.22623414
   0.51687267  0.62278820  0.76983139
   0.06435322  0.84365099  0.17367068
   0.93213880  0.16146947  0.83117787
   0.56727248  0.32776097  0.16330753
   0.42997943  0.66868235  0.83143978
   0.02386370  0.86402506  0.11043727
   0.97243038  0.14391040  0.89619845
   0.52697700  0.24444529  0.09935825
   0.46843133  0.75213941  0.89585050
   0.09550537  0.11225681  0.89998915
   0.90168044  0.89836114  0.10897624
   0.40563737  0.20758812  0.09798077
   0.59049762  0.78901137  0.89953769
   0.18176661  0.09637943  0.83918019
   0.81650466  0.91440004  0.17029778
   0.32081497  0.25187870  0.15986416
   0.67749339  0.74493172  0.83906358
   0.10627457  0.80643486  0.42583112
   0.89318691  0.19339820  0.57578795
   0.39348574  0.38241922  0.57664162
   0.61073343  0.61340555  0.42039793
   0.08898220  0.28977848  0.62654367
   0.90995473  0.71093213  0.37620781
   0.41414350  0.66031432  0.37139133
   0.58993297  0.33719425  0.62693029
   0.29791981  0.02513395  0.15096889
   0.70649528  0.96996249  0.85155811
   0.79676991  0.12860160  0.15142160
   0.19168937  0.88298595  0.83710057
   0.20943437  0.04388076  0.10743663
   0.79465314  0.94930048  0.89413006
   0.70740348  0.06644125  0.10821984
   0.28317439  0.93899159  0.88523479
   0.10630500  0.07703977  0.15172154
   0.89792436  0.91709202  0.85013137
   0.60415055  0.07824958  0.15227403
   0.39159921  0.92245402  0.84534670
   0.28187208  0.06084496  0.43476755
   0.71950589  0.93947202  0.57000182
   0.21607201  0.62785483  0.55885919
   0.78170394  0.37608065  0.43573346
   0.04646398  0.13787061  0.43979417
   0.95616428  0.86339167  0.56345118
   0.54573409  0.30431855  0.44037659
   0.45843633  0.69275009  0.55792695
   0.01124369  0.83394521  0.29648463
   0.98609978  0.16820389  0.70702325
   0.51532842  0.45813554  0.28841622
   0.48554979  0.53855156  0.70769983
   0.22268882  0.09544181  0.70982559
   0.77618492  0.91033521  0.29740565
   0.28026399  0.38166042  0.28801900
   0.72028098  0.61648566  0.71012927
   0.08090621  0.85734379  0.04108036
   0.91414996  0.15061688  0.96535955
   0.58425069  0.18209648  0.02968644
   0.40773992  0.81367430  0.96436870
   0.99703112  0.12416363  0.00784268
   0.99808681  0.88562903  0.00072709
   0.48904499  0.88367939  0.00695596
   0.50254926  0.11196787  0.98921434
   0.10524805  0.10106805  0.97052835
   0.89114149  0.91042700  0.03901571
   0.39585453  0.12520167  0.02818300
   0.59824999  0.87096263  0.96985676
   0.11601929  0.74834498  0.87588619
 
 position of ions in cartesian coordinates  (Angst):
   2.06475000 -7.66407000 16.00205000
   7.95784000 15.89703000  0.03992000
   4.85589000 15.62850000  1.70000000
   5.25701000  9.13639000 14.32974000
  10.20838000  0.96948000  1.71114000
  -0.10187000  6.93504000 14.22149000
   7.42487000 -5.46059000 15.99391000
   1.91384000  5.37022000 15.76108000
  10.11981000 -0.26702000  4.82240000
   0.03823000  8.56495000 11.24208000
   4.75029000  0.32668000  4.82767000
   5.39430000  7.85870000 11.23502000
   4.08707000 -2.27385000  4.71393000
   6.04739000 10.49103000 11.40766000
   9.43045000  2.30486000  4.72818000
   0.56344000  6.28880000 11.10840000
   3.45107000 -1.39343000 10.09019000
   6.65932000  9.65167000  6.00819000
   1.31346000  6.85762000  5.84398000
   8.79525000  1.41501000 10.11484000
   4.23356000 -2.87131000 10.71092000
   5.85825000 11.12579000  5.40359000
   0.54987000  5.35902000  5.24847000
   9.56440000  2.89534000 10.74510000
   4.55301000 -2.31155000  9.03873000
   5.54599000 10.54534000  7.06959000
   0.21612000  5.94793000  6.90781000
   9.90259000  2.33891000  9.07459000
   3.85851000 11.54181000  9.73166000
   6.18280000 -3.30528000  6.41420000
   0.92895000  3.22437000  6.28388000
   9.19030000  5.05550000  9.76475000
   7.59399000 -2.90838000  7.40395000
   2.45239000 11.17068000  8.72204000
   2.33117000  2.89201000  7.31216000
   7.80420000  5.41443000  8.72330000
   6.22885000 -3.80449000  8.13146000
   3.84757000 12.03224000  8.01059000
   0.92216000  3.76066000  7.99052000
   9.21979000  4.55678000  8.04610000
   1.56087000 12.07317000  2.82521000
   8.49137000 -3.76114000 13.25857000
   6.94968000  4.55224000  2.66498000
   3.13086000  3.70367000 13.27966000
   2.45028000 -5.77775000 13.49349000
   7.63191000 14.18181000  2.72106000
   2.34781000  2.39336000  2.55619000
   7.74531000  5.82196000 13.49437000
   1.09428000  9.06766000  7.57966000
   9.00870000 -0.80639000  8.47196000
   3.66217000  0.79772000  8.48786000
   6.49406000  7.43599000  7.50643000
   1.31703000 10.78493000  7.15349000
   8.78222000 -2.51897000  8.91183000
   3.42615000  2.50973000  8.92373000
   6.71984000  5.72705000  7.05288000
   1.34150000  9.57369000  5.87201000
   8.73745000 -1.29519000 10.18110000
   3.39217000  1.28943000 10.19651000
   6.74847000  6.96035000  5.79191000
   0.05222000 -0.17376000 10.98686000
  10.02660000  8.45924000  5.08698000
   4.72444000  8.08985000  5.01443000
   5.41076000  0.17225000 10.99128000
   1.65310000 -0.45179000 10.25913000
   8.43214000  8.72421000  5.83125000
   3.13018000  7.79842000  5.75255000
   7.01126000  0.46376000 10.26869000
   0.41578000  0.43448000  9.34195000
   9.68088000  7.83397000  6.72904000
   5.78272000 -0.42908000  9.34571000
   4.36949000  8.68342000  6.66664000
   1.26430000  5.15165000 13.23963000
   2.55712000 -1.13908000  3.64352000
   7.59609000  9.35728000 12.44744000
   7.89206000  1.18889000  3.65023000
   2.12628000  7.32192000 12.24116000
   1.23996000 -0.58499000  3.65357000
   8.91694000  8.80871000 12.43092000
   6.56969000  0.64371000  3.65978000
   3.49495000  7.72112000 12.31030000
   0.42071000 -0.69223000  4.77072000
   9.72942000  8.96021000 11.31393000
   5.75128000  0.75145000  4.77609000
   4.35692000  7.52785000 11.23577000
   0.95810000 -1.34649000  5.89463000
   9.17614000  9.61777000 10.19910000
   6.29535000  1.39312000  5.90304000
   3.81616000  6.91868000 10.08531000
   2.28073000 -1.94212000  5.86920000
   7.84852000 10.19491000 10.23527000
   7.62123000  1.98071000  5.88052000
   2.45199000  6.42960000 10.06048000
   3.08933000 -1.83508000  4.72358000
   7.05135000 10.06741000 11.38480000
   8.42867000  1.87563000  4.73371000
   1.59356000  6.64179000 11.15140000
   2.03290000 -2.59935000  8.07210000
   8.06744000 10.85771000  8.03426000
   2.73581000  5.70173000  7.89006000
   7.37990000  2.61900000  8.08924000
   0.75972000 -1.92042000  8.12115000
   9.34646000 10.18776000  7.97076000
   6.10650000  1.93893000  8.13531000
   4.03644000  6.32855000  7.86513000
   0.02542000 -1.70832000  9.43602000
  10.06472000  9.98045000  6.64691000
   4.76930000  6.54067000  6.55093000
   5.37630000  1.71153000  9.44783000
   0.33910000 -2.81508000 10.42147000
   9.73928000 11.09785000  5.67692000
   4.44372000  5.44372000  5.55681000
   5.68335000  2.81738000 10.43401000
   1.61723000 -3.48615000 10.40845000
   8.46605000 11.77519000  5.71507000
   3.16789000  4.76921000  5.57864000
   6.95182000  3.50492000 10.42018000
   2.63805000 -3.29122000  9.29486000
   7.44749000 11.55275000  6.82346000
   2.14118000  4.98379000  6.68092000
   7.98076000  3.31067000  9.31363000
   3.79142000 -2.40089000  9.82305000
   6.30681000 10.65169000  6.28623000
   0.98214000  5.85155000  6.12885000
   9.13312000  2.42458000  9.85205000
   3.23520000 11.91326000  8.91097000
   6.82564000 -3.66760000  7.22351000
   1.54337000  3.62259000  7.09852000
   8.58720000  4.67725000  8.93229000
   1.06773000 -4.53184000 12.38932000
   9.00959000 12.87694000  3.76529000
   3.71358000  3.70289000  3.60930000
   6.38197000  4.55743000 12.39081000
  -0.25660000 -3.94260000 12.34041000
  10.32516000 12.26367000  3.77892000
   5.02364000  4.32555000  3.62803000
   5.06981000  3.94219000 12.34549000
   0.57820000 12.54093000  2.78509000
   9.48109000 -4.21032000 13.32928000
   5.97024000  4.07823000  2.61890000
   4.10323000  4.19228000 13.33348000
   0.18215000 13.40240000  1.77104000
   9.87394000 -5.03995000 14.37199000
   5.57764000  3.22744000  1.59337000
   4.47583000  5.04159000 14.36641000
   0.48898000 -5.59587000 14.43278000
   9.57525000 13.98347000  1.74761000
   4.28047000  2.62811000  1.57128000
   5.77941000  5.62203000 14.42554000
   1.44805000 -5.35519000 13.45761000
   8.62749000 13.74122000  2.73100000
   3.33590000  2.84935000  2.56368000
   6.74640000  5.39261000 13.45574000
   0.87807000  9.83520000  6.82889000
   9.21495000 -1.56545000  9.23369000
   3.86596000  1.55965000  9.24738000
   6.28071000  6.68162000  6.74176000
   0.57916000 -0.38887000 10.04764000
   9.50757000  8.66378000  6.03310000
   4.20575000  7.86492000  5.95586000
   5.93862000  0.39363000 10.05384000
   3.09826000 -0.83423000  2.42103000
   7.04727000  9.01797000 13.65611000
   8.43469000  0.87653000  2.42829000
   1.54824000  7.69650000 13.42426000
   2.17703000 -0.16294000  1.72292000
   7.96558000  8.32290000 14.33882000
   7.50458000  0.20441000  1.73548000
   2.49816000  8.22577000 14.19617000
   1.04708000  0.01964000  2.43310000
   9.09687000  8.15370000 13.63323000
   6.37364000  0.03511000  2.44196000
   3.68202000  8.28219000 13.55650000
   2.75850000 -2.59363000  6.97220000
   7.35316000 10.84530000  9.14090000
   1.97591000  5.77396000  8.96221000
   8.10319000  2.62198000  6.98769000
   0.23598000 -1.35892000  7.05281000
   9.88995000  9.63888000  9.03585000
   5.57625000  1.39438000  7.06215000
   4.56914000  6.85703000  8.94726000
  -0.06256000 11.36264000  4.75461000
  10.13178000 -3.07016000 11.33826000
   5.33931000  5.20213000  4.62522000
   4.77215000  3.06108000 11.34911000
   1.96237000 -4.29908000 11.38320000
   8.12099000 12.62083000  4.76938000
   2.82508000  3.93819000  4.61885000
   7.28160000  4.33236000 11.38807000
   0.83355000 13.86628000  0.65879000
   9.20941000 -5.50179000 15.48110000
   6.23221000  2.77149000  0.47607000
   3.78538000  5.49361000 15.46521000
  10.66236000  1.99248000  0.12577000
  10.67088000 14.66929000  0.01166000
   5.22052000 14.58538000  0.11155000
   4.79158000 -6.33985000 15.86365000
   0.55164000 -6.36566000 15.56399000
   9.50372000 14.76300000  0.62568000
   4.21780000  1.84117000  0.45196000
   5.82005000  6.39744000 15.55322000
   0.71689000  5.14411000 14.04625000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   76603
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   76578

 maximum and minimum number of plane-waves per node :      7682     7652

 maximum number of plane-waves:     76603
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   30   IZMAX=   33
   IXMIN=  -20   IYMIN=  -30   IZMIN=  -33

 NGX is ok and might be reduce to  80
 NGY is ok and might be reduce to 122
 NGZ is ok and might be reduce to 134

 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 on root node   170279. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      35787. kBytes
   fftplans  :       8686. kBytes
   grid      :      26087. kBytes
   one-center:        653. kBytes
   wavefun   :      69066. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 61   NGZ = 67
  (NGX  =160   NGY  =252   NGZ  =280)
  gives a total of 159393 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     711.0000000 magnetization       0.9460000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          589 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0123: real time    0.0123


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


    POTLOK:  cpu time    0.3270: real time    0.3294
    SETDIJ:  cpu time    0.0334: real time    0.0354
    TRIAL :  cpu time   24.6111: real time   24.6376
    CORREC:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   24.9955: real time   25.0264

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.6374489E+04  (-0.3298905E+05)
 number of electron     711.0000000 magnetization       0.9460000
 augmentation part      711.0000000 magnetization       0.9460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -52831.56406497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2498.86038516
  PAW double counting   =     28058.13947809   -29004.99318027
  entropy T*S    EENTRO =        -0.00178126
  eigenvalues    EBANDS =       206.76417371
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =      6374.48870479 eV

  energy without entropy =     6374.49048605  energy(sigma->0) =     6374.48959542


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




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


    TRIAL :  cpu time   27.3859: real time   27.3923
    CORREC:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   27.3869: real time   27.3935

 eigenvalue-minimisations  :  4290
 total energy-change (2. order) :-0.6627976E+04  (-0.5864600E+04)
 number of electron     711.0000000 magnetization       0.9460000
 augmentation part      711.0000000 magnetization       0.9460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -52831.56406497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2498.86038516
  PAW double counting   =     28058.13947809   -29004.99318027
  entropy T*S    EENTRO =        -0.00102361
  eigenvalues    EBANDS =     -6421.21247693
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =      -253.48718820 eV

  energy without entropy =     -253.48616459  energy(sigma->0) =     -253.48667639


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




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


    TRIAL :  cpu time   28.6236: real time   28.6304
    CORREC:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time   28.6246: real time   28.6314

 eigenvalue-minimisations  :  4540
 total energy-change (2. order) :-0.1177335E+04  (-0.1135229E+04)
 number of electron     711.0000000 magnetization       0.9460000
 augmentation part      711.0000000 magnetization       0.9460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -52831.56406497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2498.86038516
  PAW double counting   =     28058.13947809   -29004.99318027
  entropy T*S    EENTRO =        -0.00238774
  eigenvalues    EBANDS =     -7598.54631029
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1430.82238570 eV

  energy without entropy =    -1430.81999795  energy(sigma->0) =    -1430.82119182


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




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


    TRIAL :  cpu time   35.2542: real time   35.2628
    CORREC:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   35.2553: real time   35.2639

 eigenvalue-minimisations  :  5900
 total energy-change (2. order) :-0.1089233E+03  (-0.1048225E+03)
 number of electron     711.0000000 magnetization       0.9460000
 augmentation part      711.0000000 magnetization       0.9460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -52831.56406497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2498.86038516
  PAW double counting   =     28058.13947809   -29004.99318027
  entropy T*S    EENTRO =        -0.00555363
  eigenvalues    EBANDS =     -7707.46643685
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1539.74567815 eV

  energy without entropy =    -1539.74012451  energy(sigma->0) =    -1539.74290133


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




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


    TRIAL :  cpu time   36.5542: real time   36.5628
    CORREC:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5018: real time    0.5023
    --------------------------------------------
      LOOP:  cpu time   37.0571: real time   37.0662

 eigenvalue-minimisations  :  6160
 total energy-change (2. order) :-0.3716378E+01  (-0.3656981E+01)
 number of electron     711.0000001 magnetization       2.1511101
 augmentation part       56.9611269 magnetization       1.6563341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -52831.56406497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2498.86038516
  PAW double counting   =     28058.13947809   -29004.99318027
  entropy T*S    EENTRO =        -0.00518561
  eigenvalues    EBANDS =     -7711.18318308
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1543.46205635 eV

  energy without entropy =    -1543.45687074  energy(sigma->0) =    -1543.45946355


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




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


    POTLOK:  cpu time    0.3204: real time    0.3208
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.7519: real time   12.7575
    CORREC:  cpu time    3.2618: real time    3.2635
    CHARGE:  cpu time    0.5027: real time    0.5029
    --------------------------------------------
      LOOP:  cpu time   16.8714: real time   16.8789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2145437E+04  (-0.1736261E+05)
 number of electron     710.9999990 magnetization       0.0025291
 augmentation part       87.5624769 magnetization       0.0104988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -50731.24312258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2597.93486013
  PAW double counting   =     64253.21757018   -64678.58165902
  entropy T*S    EENTRO =        -0.00539988
  eigenvalues    EBANDS =     -8286.63130696
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =       601.97485048 eV

  energy without entropy =      601.98025036  energy(sigma->0) =      601.97755042


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




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


    POTLOK:  cpu time    0.3193: real time    0.3196
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.7140: real time   12.7172
    CORREC:  cpu time    3.2846: real time    3.2854
    CHARGE:  cpu time    0.5023: real time    0.5023
    --------------------------------------------
      LOOP:  cpu time   16.8544: real time   16.8585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448989E+04  (-0.2576937E+03)
 number of electron     710.9999991 magnetization      -0.0341152
 augmentation part       82.9163983 magnetization      -0.0065388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -58139.73985169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2674.81718715
  PAW double counting   =     68999.35527505   -70627.25311347
  entropy T*S    EENTRO =        -0.00491481
  eigenvalues    EBANDS =     -1201.47240303
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01461153 eV

  energy without entropy =     -847.00969672  energy(sigma->0) =     -847.01215413


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




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


    POTLOK:  cpu time    0.3187: real time    0.3189
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time   12.7155: real time   12.7186
    CORREC:  cpu time    3.2667: real time    3.2673
    CHARGE:  cpu time    0.4982: real time    0.4984
    --------------------------------------------
      LOOP:  cpu time   16.8329: real time   16.8370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305647E+03  (-0.3302418E+02)
 number of electron     710.9999992 magnetization       0.1491070
 augmentation part       83.1286350 magnetization      -0.0007757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -56526.08204584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2645.34641553
  PAW double counting   =     68693.44545292   -70039.41616429
  entropy T*S    EENTRO =        -0.00559785
  eigenvalues    EBANDS =     -3398.15171287
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1177.57927503 eV

  energy without entropy =    -1177.57367718  energy(sigma->0) =    -1177.57647611


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




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


    POTLOK:  cpu time    0.3191: real time    0.3191
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.7007: real time   12.7037
    CORREC:  cpu time    3.2646: real time    3.2656
    CHARGE:  cpu time    0.4980: real time    0.4982
    --------------------------------------------
      LOOP:  cpu time   16.8165: real time   16.8207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1462620E+02  (-0.6860075E+02)
 number of electron     710.9999992 magnetization       1.0000000
 augmentation part       79.3418657 magnetization       0.5822190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -56398.22237086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2645.87670406
  PAW double counting   =     68818.64481486   -70171.88627832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3533.89644078
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1192.20547456 eV

  energy without entropy =    -1192.20547456  energy(sigma->0) =    -1192.20547456


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




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


    POTLOK:  cpu time    0.3191: real time    0.3191
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.7021: real time   12.7052
    CORREC:  cpu time    3.2681: real time    3.2689
    CHARGE:  cpu time    0.4979: real time    0.4979
    --------------------------------------------
      LOOP:  cpu time   16.8212: real time   16.8251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054725E+03  (-0.1572451E+02)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       78.0682899 magnetization       0.6079912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -55498.32605756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2624.76441828
  PAW double counting   =     68414.48624507   -69580.01530029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4705.87096229
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1297.67796247 eV

  energy without entropy =    -1297.67796247  energy(sigma->0) =    -1297.67796247


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




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


    POTLOK:  cpu time    0.3188: real time    0.3195
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7062: real time   12.7094
    CORREC:  cpu time    3.2705: real time    3.2711
    CHARGE:  cpu time    0.4994: real time    0.4996
    --------------------------------------------
      LOOP:  cpu time   16.8292: real time   16.8334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2345653E+02  (-0.2647177E+02)
 number of electron     710.9999993 magnetization       0.9896340
 augmentation part       75.3796522 magnetization       0.6212503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -55237.79737894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2617.36869908
  PAW double counting   =     68322.27976073   -69428.25836892
  entropy T*S    EENTRO =        -0.00020702
  eigenvalues    EBANDS =     -5042.01090263
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1321.13449635 eV

  energy without entropy =    -1321.13428933  energy(sigma->0) =    -1321.13439284


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




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


    POTLOK:  cpu time    0.3192: real time    0.3192
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.7179: real time   12.7209
    CORREC:  cpu time    3.2580: real time    3.2589
    CHARGE:  cpu time    0.4986: real time    0.4988
    --------------------------------------------
      LOOP:  cpu time   16.8280: real time   16.8320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2405065E+02  (-0.1707788E+02)
 number of electron     710.9999994 magnetization       1.0000000
 augmentation part       74.0819178 magnetization       0.6663974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54719.37583389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2601.91389419
  PAW double counting   =     68194.53283076   -69184.72806741
  entropy T*S    EENTRO =        -0.00000089
  eigenvalues    EBANDS =     -5684.81146129
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1345.18515034 eV

  energy without entropy =    -1345.18514945  energy(sigma->0) =    -1345.18514989


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




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


    POTLOK:  cpu time    0.3196: real time    0.3196
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7026: real time   12.7057
    CORREC:  cpu time    3.2745: real time    3.2753
    CHARGE:  cpu time    0.4968: real time    0.4968
    --------------------------------------------
      LOOP:  cpu time   16.8276: real time   16.8315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913980E+02  (-0.1600277E+02)
 number of electron     710.9999994 magnetization       1.0000000
 augmentation part       74.7633598 magnetization       0.6934236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54469.00174100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2592.83522139
  PAW double counting   =     68247.51195259   -69185.03102619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5997.92304943
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1364.32494920 eV

  energy without entropy =    -1364.32494920  energy(sigma->0) =    -1364.32494920


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




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


    POTLOK:  cpu time    0.3191: real time    0.3193
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7138: real time   12.7170
    CORREC:  cpu time    3.2620: real time    3.2627
    CHARGE:  cpu time    0.4964: real time    0.4966
    --------------------------------------------
      LOOP:  cpu time   16.8255: real time   16.8297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147586E+02  (-0.4884340E+01)
 number of electron     710.9999994 magnetization       1.0000000
 augmentation part       75.4956301 magnetization       0.6968814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54496.49932065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2592.93657459
  PAW double counting   =     68549.41588129   -69517.83190763
  entropy T*S    EENTRO =        -0.00000011
  eigenvalues    EBANDS =     -5951.10572933
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1375.80080742 eV

  energy without entropy =    -1375.80080731  energy(sigma->0) =    -1375.80080736


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




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


    POTLOK:  cpu time    0.3197: real time    0.3197
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7202: real time   12.7232
    CORREC:  cpu time    3.2484: real time    3.2493
    CHARGE:  cpu time    0.4998: real time    0.4998
    --------------------------------------------
      LOOP:  cpu time   16.8221: real time   16.8260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2332239E+01  (-0.1922660E+01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.8525418 magnetization       0.6858279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54604.08441822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2595.69102716
  PAW double counting   =     68698.65292518   -69698.02938286
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -5817.64689182
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1378.13304635 eV

  energy without entropy =    -1378.13304632  energy(sigma->0) =    -1378.13304633


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




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


    POTLOK:  cpu time    0.3195: real time    0.3197
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time   12.7178: real time   12.7208
    CORREC:  cpu time    3.2755: real time    3.2763
    CHARGE:  cpu time    0.4982: real time    0.4994
    --------------------------------------------
      LOOP:  cpu time   16.8453: real time   16.8506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1525484E+01  (-0.3822977E+01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       76.1393685 magnetization       0.6753953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54586.50389598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2596.61841196
  PAW double counting   =     68777.80953159   -69793.06944976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5821.79682206
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1379.65852996 eV

  energy without entropy =    -1379.65852996  energy(sigma->0) =    -1379.65852996


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




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


    POTLOK:  cpu time    0.3188: real time    0.3190
    SETDIJ:  cpu time    0.0332: real time    0.0331
    TRIAL :  cpu time   12.7186: real time   12.7217
    CORREC:  cpu time    3.2544: real time    3.2551
    CHARGE:  cpu time    0.4987: real time    0.4989
    --------------------------------------------
      LOOP:  cpu time   16.8242: real time   16.8284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401405E+01  (-0.4089122E+01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.6263491 magnetization       0.6651704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54553.21655518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2597.17544039
  PAW double counting   =     68868.99815413   -69897.06828021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5844.23238813
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1381.05993467 eV

  energy without entropy =    -1381.05993467  energy(sigma->0) =    -1381.05993467


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




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


    POTLOK:  cpu time    0.3196: real time    0.3197
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.6905: real time   12.6936
    CORREC:  cpu time    3.2631: real time    3.2641
    CHARGE:  cpu time    0.5021: real time    0.5022
    --------------------------------------------
      LOOP:  cpu time   16.8098: real time   16.8138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2928311E+01  (-0.1226304E+01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.3419053 magnetization       0.6590064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54477.56406727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.14800586
  PAW double counting   =     68874.77753453   -69880.56931227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5942.06410111
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1383.98824593 eV

  energy without entropy =    -1383.98824593  energy(sigma->0) =    -1383.98824593


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




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


    POTLOK:  cpu time    0.3194: real time    0.3196
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7310: real time   12.7340
    CORREC:  cpu time    3.2538: real time    3.2546
    CHARGE:  cpu time    0.4976: real time    0.4976
    --------------------------------------------
      LOOP:  cpu time   16.8357: real time   16.8398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1848545E+01  (-0.5296285E+00)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.3147697 magnetization       0.6572182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54454.40751886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2592.81126826
  PAW double counting   =     68857.78534687   -69850.80723683
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -5978.50234478
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1385.83679101 eV

  energy without entropy =    -1385.83679099  energy(sigma->0) =    -1385.83679100


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




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


    POTLOK:  cpu time    0.3194: real time    0.3193
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   12.7015: real time   12.7050
    CORREC:  cpu time    3.2694: real time    3.2700
    CHARGE:  cpu time    0.4953: real time    0.4955
    --------------------------------------------
      LOOP:  cpu time   16.8198: real time   16.8243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9251290E+00  (-0.2618656E+00)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2989769 magnetization       0.6561263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54467.60554402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2592.87806292
  PAW double counting   =     68853.95570587   -69845.30304155
  entropy T*S    EENTRO =        -0.00013220
  eigenvalues    EBANDS =     -5967.97079759
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1386.76192006 eV

  energy without entropy =    -1386.76178786  energy(sigma->0) =    -1386.76185396


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




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


    POTLOK:  cpu time    0.3203: real time    0.3203
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.6964: real time   12.6997
    CORREC:  cpu time    3.2493: real time    3.2502
    CHARGE:  cpu time    0.4986: real time    0.4986
    --------------------------------------------
      LOOP:  cpu time   16.7987: real time   16.8028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4730391E+00  (-0.4014290E+00)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2783730 magnetization       0.6550805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54478.82540095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2592.98270869
  PAW double counting   =     68850.86207866   -69841.15412029
  entropy T*S    EENTRO =        -0.00194844
  eigenvalues    EBANDS =     -5958.38378739
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1387.23495915 eV

  energy without entropy =    -1387.23301071  energy(sigma->0) =    -1387.23398493


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




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


    POTLOK:  cpu time    0.3186: real time    0.3188
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.7167: real time   12.7196
    CORREC:  cpu time    3.2671: real time    3.2677
    CHARGE:  cpu time    0.4920: real time    0.4922
    --------------------------------------------
      LOOP:  cpu time   16.8284: real time   16.8324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5970311E+00  (-0.1226151E+01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2204040 magnetization       0.6388003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54503.96214240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2593.27804480
  PAW double counting   =     68843.81131580   -69832.46865241
  entropy T*S    EENTRO =        -0.00016870
  eigenvalues    EBANDS =     -5935.77230190
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1387.83199022 eV

  energy without entropy =    -1387.83182152  energy(sigma->0) =    -1387.83190587


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




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


    POTLOK:  cpu time    0.3210: real time    0.3214
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.7276: real time   12.7309
    CORREC:  cpu time    3.2623: real time    3.2630
    CHARGE:  cpu time    0.4932: real time    0.4934
    --------------------------------------------
      LOOP:  cpu time   16.8387: real time   16.8429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074472E+01  (-0.4620729E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2312531 magnetization       0.6384189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54542.37515190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.12988827
  PAW double counting   =     68814.66389354   -69798.64913616
  entropy T*S    EENTRO =        -0.00052929
  eigenvalues    EBANDS =     -5903.95948154
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1388.90646217 eV

  energy without entropy =    -1388.90593288  energy(sigma->0) =    -1388.90619752


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




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


    POTLOK:  cpu time    0.3191: real time    0.3193
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7153: real time   12.7183
    CORREC:  cpu time    3.2679: real time    3.2688
    CHARGE:  cpu time    0.4974: real time    0.4975
    --------------------------------------------
      LOOP:  cpu time   16.8341: real time   16.8380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8446141E-01  (-0.4686698E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2512284 magnetization       0.6391125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54547.52186128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.23402695
  PAW double counting   =     68810.93517267   -69795.26026379
  entropy T*S    EENTRO =        -0.00108102
  eigenvalues    EBANDS =     -5898.66116317
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1388.99092358 eV

  energy without entropy =    -1388.98984256  energy(sigma->0) =    -1388.99038307


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




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


    POTLOK:  cpu time    0.3186: real time    0.3191
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7066: real time   12.7096
    CORREC:  cpu time    3.2799: real time    3.2806
    CHARGE:  cpu time    0.4983: real time    0.4986
    --------------------------------------------
      LOOP:  cpu time   16.8379: real time   16.8421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7343635E-01  (-0.8881330E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.3039372 magnetization       0.6370977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54552.07759424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.33407053
  PAW double counting   =     68807.05070837   -69792.17605122
  entropy T*S    EENTRO =        -0.00014221
  eigenvalues    EBANDS =     -5893.47810668
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.06435993 eV

  energy without entropy =    -1389.06421772  energy(sigma->0) =    -1389.06428883


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




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


    POTLOK:  cpu time    0.3185: real time    0.3188
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.7222: real time   12.7253
    CORREC:  cpu time    3.2607: real time    3.2613
    CHARGE:  cpu time    0.4957: real time    0.4960
    --------------------------------------------
      LOOP:  cpu time   16.8317: real time   16.8357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8395786E-01  (-0.1932526E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.3107887 magnetization       0.6371441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54552.95903403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.58558940
  PAW double counting   =     68791.46870974   -69778.63067022
  entropy T*S    EENTRO =        -0.00033179
  eigenvalues    EBANDS =     -5890.89646479
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.14831779 eV

  energy without entropy =    -1389.14798600  energy(sigma->0) =    -1389.14815190


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




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


    POTLOK:  cpu time    0.3196: real time    0.3197
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.7137: real time   12.7170
    CORREC:  cpu time    3.2734: real time    3.2743
    CHARGE:  cpu time    0.4948: real time    0.4948
    --------------------------------------------
      LOOP:  cpu time   16.8358: real time   16.8400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3538071E-01  (-0.8828168E-02)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.3076044 magnetization       0.6373809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54553.97755138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.62083721
  PAW double counting   =     68784.85248708   -69772.26341894
  entropy T*S    EENTRO =        -0.00053540
  eigenvalues    EBANDS =     -5889.69941500
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.18369850 eV

  energy without entropy =    -1389.18316310  energy(sigma->0) =    -1389.18343080


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




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


    POTLOK:  cpu time    0.3195: real time    0.3197
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.7042: real time   12.7073
    CORREC:  cpu time    3.2579: real time    3.2586
    CHARGE:  cpu time    0.4959: real time    0.4961
    --------------------------------------------
      LOOP:  cpu time   16.8119: real time   16.8160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582510E-01  (-0.3162567E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2944570 magnetization       0.6379242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54554.13683216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.60753918
  PAW double counting   =     68782.03991663   -69769.30853316
  entropy T*S    EENTRO =        -0.00121181
  eigenvalues    EBANDS =     -5889.68477302
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.19952360 eV

  energy without entropy =    -1389.19831179  energy(sigma->0) =    -1389.19891769


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




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


    POTLOK:  cpu time    0.3188: real time    0.3188
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.6978: real time   12.7009
    CORREC:  cpu time    3.2596: real time    3.2605
    CHARGE:  cpu time    0.4992: real time    0.4994
    --------------------------------------------
      LOOP:  cpu time   16.8096: real time   16.8138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3555929E-01  (-0.6715074E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2724119 magnetization       0.6351556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54553.47248493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.55609164
  PAW double counting   =     68766.36761045   -69753.02194889
  entropy T*S    EENTRO =        -0.00066059
  eigenvalues    EBANDS =     -5890.94683368
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.23508289 eV

  energy without entropy =    -1389.23442230  energy(sigma->0) =    -1389.23475259


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




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


    POTLOK:  cpu time    0.3203: real time    0.3203
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   12.7214: real time   12.7246
    CORREC:  cpu time    3.2562: real time    3.2570
    CHARGE:  cpu time    0.4955: real time    0.4956
    --------------------------------------------
      LOOP:  cpu time   16.8276: real time   16.8318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6351506E-01  (-0.1238157E+00)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2778894 magnetization       0.6325561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54543.19403126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.46167364
  PAW double counting   =     68722.38866443   -69707.88934687
  entropy T*S    EENTRO =        -0.00008839
  eigenvalues    EBANDS =     -5902.34859163
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.29859795 eV

  energy without entropy =    -1389.29850956  energy(sigma->0) =    -1389.29855376


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




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


    POTLOK:  cpu time    0.3178: real time    0.3185
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.7139: real time   12.7169
    CORREC:  cpu time    3.2682: real time    3.2688
    CHARGE:  cpu time    0.4963: real time    0.4965
    --------------------------------------------
      LOOP:  cpu time   16.8306: real time   16.8348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269470E+00  (-0.1102259E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2834913 magnetization       0.6329621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54536.87051072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.50896817
  PAW double counting   =     68625.11831999   -69610.55686887
  entropy T*S    EENTRO =        -0.00018874
  eigenvalues    EBANDS =     -5908.90905949
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.42554499 eV

  energy without entropy =    -1389.42535625  energy(sigma->0) =    -1389.42545062


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




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


    POTLOK:  cpu time    0.3182: real time    0.3185
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time   12.6990: real time   12.7022
    CORREC:  cpu time    3.2658: real time    3.2667
    CHARGE:  cpu time    0.4957: real time    0.4960
    --------------------------------------------
      LOOP:  cpu time   16.8134: real time   16.8177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1749178E-01  (-0.2262618E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.3067544 magnetization       0.6332136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54538.59690159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.53485806
  PAW double counting   =     68616.22300408   -69601.93233888
  entropy T*S    EENTRO =        -0.00045050
  eigenvalues    EBANDS =     -5906.95516403
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.44303677 eV

  energy without entropy =    -1389.44258627  energy(sigma->0) =    -1389.44281152


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




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


    POTLOK:  cpu time    0.3195: real time    0.3195
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.7292: real time   12.7324
    CORREC:  cpu time    3.2580: real time    3.2589
    CHARGE:  cpu time    0.4975: real time    0.4975
    --------------------------------------------
      LOOP:  cpu time   16.8380: real time   16.8421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2231388E-01  (-0.1639819E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.3221410 magnetization       0.6314250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54544.22961476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.62732589
  PAW double counting   =     68611.89650191   -69598.80080745
  entropy T*S    EENTRO =        -0.00018828
  eigenvalues    EBANDS =     -5900.24200008
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.46535065 eV

  energy without entropy =    -1389.46516237  energy(sigma->0) =    -1389.46525651


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




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


    POTLOK:  cpu time    0.3193: real time    0.3195
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.6998: real time   12.7029
    CORREC:  cpu time    3.2667: real time    3.2674
    CHARGE:  cpu time    0.4973: real time    0.4975
    --------------------------------------------
      LOOP:  cpu time   16.8171: real time   16.8213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333618E-01  (-0.1948558E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.3012392 magnetization       0.6316499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54545.32199499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.67001916
  PAW double counting   =     68606.04799326   -69593.77998878
  entropy T*S    EENTRO =        -0.00012296
  eigenvalues    EBANDS =     -5898.37822153
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.47868683 eV

  energy without entropy =    -1389.47856387  energy(sigma->0) =    -1389.47862535


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




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


    POTLOK:  cpu time    0.3194: real time    0.3196
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.7028: real time   12.7060
    CORREC:  cpu time    3.2707: real time    3.2717
    CHARGE:  cpu time    0.4974: real time    0.4976
    --------------------------------------------
      LOOP:  cpu time   16.8247: real time   16.8292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1948989E-01  (-0.1050715E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2538934 magnetization       0.6318046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54546.52782847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.51427546
  PAW double counting   =     68591.29570426   -69578.49116374
  entropy T*S    EENTRO =        -0.00015790
  eigenvalues    EBANDS =     -5897.57273559
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.49817672 eV

  energy without entropy =    -1389.49801881  energy(sigma->0) =    -1389.49809777


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




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


    POTLOK:  cpu time    0.3200: real time    0.3200
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   12.6957: real time   12.6989
    CORREC:  cpu time    3.2581: real time    3.2589
    CHARGE:  cpu time    0.4980: real time    0.4980
    --------------------------------------------
      LOOP:  cpu time   16.8060: real time   16.8100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1039216E-01  (-0.1065417E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2284656 magnetization       0.6300610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.83942907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.24115804
  PAW double counting   =     68572.88143760   -69558.27668737
  entropy T*S    EENTRO =        -0.00003912
  eigenvalues    EBANDS =     -5905.79858449
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.50856887 eV

  energy without entropy =    -1389.50852976  energy(sigma->0) =    -1389.50854932


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




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


    POTLOK:  cpu time    0.3202: real time    0.3204
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.6927: real time   12.6957
    CORREC:  cpu time    3.2586: real time    3.2592
    CHARGE:  cpu time    0.4986: real time    0.4988
    --------------------------------------------
      LOOP:  cpu time   16.8042: real time   16.8082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9507876E-02  (-0.1282846E-01)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2655245 magnetization       0.6288955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54532.38778543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.06799024
  PAW double counting   =     68553.39630710   -69537.85972611
  entropy T*S    EENTRO =        -0.00001658
  eigenvalues    EBANDS =     -5914.01851777
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.51807675 eV

  energy without entropy =    -1389.51806017  energy(sigma->0) =    -1389.51806846


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




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


    POTLOK:  cpu time    0.3190: real time    0.3190
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7009: real time   12.7040
    CORREC:  cpu time    3.2508: real time    3.2517
    CHARGE:  cpu time    0.4978: real time    0.4978
    --------------------------------------------
      LOOP:  cpu time   16.8026: real time   16.8066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282930E-01  (-0.2747483E-02)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2810220 magnetization       0.6293657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54535.10288206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.20094501
  PAW double counting   =     68533.19281472   -69519.35832304
  entropy T*S    EENTRO =        -0.00002712
  eigenvalues    EBANDS =     -5909.74713842
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.53090605 eV

  energy without entropy =    -1389.53087892  energy(sigma->0) =    -1389.53089248


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




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


    POTLOK:  cpu time    0.3188: real time    0.3190
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7070: real time   12.7103
    CORREC:  cpu time    3.2695: real time    3.2703
    CHARGE:  cpu time    0.4974: real time    0.4974
    --------------------------------------------
      LOOP:  cpu time   16.8267: real time   16.8310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2783063E-02  (-0.3839210E-02)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2955777 magnetization       0.6291583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54538.50505111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.28083898
  PAW double counting   =     68528.78015120   -69515.61725565
  entropy T*S    EENTRO =        -0.00001470
  eigenvalues    EBANDS =     -5905.75603972
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.53368911 eV

  energy without entropy =    -1389.53367441  energy(sigma->0) =    -1389.53368176


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




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


    POTLOK:  cpu time    0.3187: real time    0.3187
    SETDIJ:  cpu time    0.0334: real time    0.0336
    TRIAL :  cpu time   12.7076: real time   12.7108
    CORREC:  cpu time    3.2536: real time    3.2542
    CHARGE:  cpu time    0.4969: real time    0.4971
    --------------------------------------------
      LOOP:  cpu time   16.8108: real time   16.8151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3834293E-02  (-0.3190082E-02)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2729499 magnetization       0.6293228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54540.65735442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.36653247
  PAW double counting   =     68521.19100946   -69508.62563726
  entropy T*S    EENTRO =        -0.00001077
  eigenvalues    EBANDS =     -5903.09575329
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.53752340 eV

  energy without entropy =    -1389.53751263  energy(sigma->0) =    -1389.53751802


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




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


    POTLOK:  cpu time    0.3193: real time    0.3193
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   12.6983: real time   12.7016
    CORREC:  cpu time    3.2520: real time    3.2530
    CHARGE:  cpu time    0.4970: real time    0.4971
    --------------------------------------------
      LOOP:  cpu time   16.8009: real time   16.8051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3189258E-02  (-0.5271223E-03)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2686658 magnetization       0.6295431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54537.65614761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.27802043
  PAW double counting   =     68511.99788648   -69498.47389684
  entropy T*S    EENTRO =        -0.00001350
  eigenvalues    EBANDS =     -5906.97025868
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54071266 eV

  energy without entropy =    -1389.54069916  energy(sigma->0) =    -1389.54070591


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




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


    POTLOK:  cpu time    0.3195: real time    0.3197
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.6992: real time   12.7022
    CORREC:  cpu time    3.2649: real time    3.2656
    CHARGE:  cpu time    0.4978: real time    0.4981
    --------------------------------------------
      LOOP:  cpu time   16.8155: real time   16.8196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5425102E-03  (-0.9162017E-03)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2691415 magnetization       0.6291803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54537.55319186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.26298068
  PAW double counting   =     68510.67856017   -69496.97389072
  entropy T*S    EENTRO =        -0.00000917
  eigenvalues    EBANDS =     -5907.23939427
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54125517 eV

  energy without entropy =    -1389.54124600  energy(sigma->0) =    -1389.54125059


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




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


    POTLOK:  cpu time    0.3192: real time    0.3192
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.6924: real time   12.6958
    CORREC:  cpu time    3.2552: real time    3.2558
    CHARGE:  cpu time    0.5002: real time    0.5004
    --------------------------------------------
      LOOP:  cpu time   16.8010: real time   16.8052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9184896E-03  (-0.3945124E-03)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2744777 magnetization       0.6288851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54537.56465733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.27829420
  PAW double counting   =     68509.87421997   -69496.15273081
  entropy T*S    EENTRO =        -0.00000767
  eigenvalues    EBANDS =     -5907.26098485
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54217366 eV

  energy without entropy =    -1389.54216599  energy(sigma->0) =    -1389.54216983


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




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


    POTLOK:  cpu time    0.3236: real time    0.3240
    SETDIJ:  cpu time    0.0344: real time    0.0344
    TRIAL :  cpu time   12.7066: real time   12.7096
    CORREC:  cpu time    3.2751: real time    3.2760
    CHARGE:  cpu time    0.4978: real time    0.4978
    --------------------------------------------
      LOOP:  cpu time   16.8386: real time   16.8425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3945139E-03  (-0.2513347E-03)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2769564 magnetization       0.6290014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54538.16772879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.31110675
  PAW double counting   =     68510.54273031   -69497.02048980
  entropy T*S    EENTRO =        -0.00000995
  eigenvalues    EBANDS =     -5906.49187330
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54256817 eV

  energy without entropy =    -1389.54255823  energy(sigma->0) =    -1389.54256320


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




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


    POTLOK:  cpu time    0.3180: real time    0.3182
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   12.6958: real time   12.6991
    CORREC:  cpu time    3.2714: real time    3.2721
    CHARGE:  cpu time    0.4976: real time    0.4979
    --------------------------------------------
      LOOP:  cpu time   16.8171: real time   16.8247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2541833E-03  (-0.5094973E-03)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2753457 magnetization       0.6293055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54538.96404144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32809169
  PAW double counting   =     68511.26583571   -69497.84076965
  entropy T*S    EENTRO =        -0.00001026
  eigenvalues    EBANDS =     -5905.61562305
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54282236 eV

  energy without entropy =    -1389.54281210  energy(sigma->0) =    -1389.54281723


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




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


    POTLOK:  cpu time    0.3194: real time    0.3198
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.6865: real time   12.6895
    CORREC:  cpu time    3.2557: real time    3.2565
    CHARGE:  cpu time    0.4958: real time    0.4960
    --------------------------------------------
      LOOP:  cpu time   16.7916: real time   16.7957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5109825E-03  (-0.1331397E-03)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2742417 magnetization       0.6292735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.42309534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32791447
  PAW double counting   =     68513.26271798   -69499.76258549
  entropy T*S    EENTRO =        -0.00000870
  eigenvalues    EBANDS =     -5905.23196903
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54333334 eV

  energy without entropy =    -1389.54332465  energy(sigma->0) =    -1389.54332899


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




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


    POTLOK:  cpu time    0.3193: real time    0.3193
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7119: real time   12.7149
    CORREC:  cpu time    3.2569: real time    3.2578
    CHARGE:  cpu time    0.4958: real time    0.4958
    --------------------------------------------
      LOOP:  cpu time   16.8181: real time   16.8219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321980E-03  (-0.1983629E-03)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2721980 magnetization       0.6294441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.14233464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32296397
  PAW double counting   =     68514.02802014   -69500.47937891
  entropy T*S    EENTRO =        -0.00000980
  eigenvalues    EBANDS =     -5905.55642173
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54346554 eV

  energy without entropy =    -1389.54345574  energy(sigma->0) =    -1389.54346064


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




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


    POTLOK:  cpu time    0.3196: real time    0.3198
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.7164: real time   12.7194
    CORREC:  cpu time    3.2556: real time    3.2563
    CHARGE:  cpu time    0.4978: real time    0.4980
    --------------------------------------------
      LOOP:  cpu time   16.8233: real time   16.8272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1983557E-03  (-0.1687987E-03)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2737677 magnetization       0.6294688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54538.96161961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.31285634
  PAW double counting   =     68515.52858563   -69501.90029313
  entropy T*S    EENTRO =        -0.00001119
  eigenvalues    EBANDS =     -5905.80687766
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54366389 eV

  energy without entropy =    -1389.54365270  energy(sigma->0) =    -1389.54365830


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




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


    POTLOK:  cpu time    0.3197: real time    0.3201
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.7032: real time   12.7063
    CORREC:  cpu time    3.2538: real time    3.2547
    CHARGE:  cpu time    0.4965: real time    0.4968
    --------------------------------------------
      LOOP:  cpu time   16.8075: real time   16.8118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1690037E-03  (-0.3571232E-04)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2744989 magnetization       0.6294171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54538.92737629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32020262
  PAW double counting   =     68517.44878040   -69503.88818171
  entropy T*S    EENTRO =        -0.00001025
  eigenvalues    EBANDS =     -5905.78094104
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54383290 eV

  energy without entropy =    -1389.54382265  energy(sigma->0) =    -1389.54382777


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




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


    POTLOK:  cpu time    0.3192: real time    0.3192
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.6854: real time   12.6886
    CORREC:  cpu time    3.2581: real time    3.2590
    CHARGE:  cpu time    0.4963: real time    0.4963
    --------------------------------------------
      LOOP:  cpu time   16.7930: real time   16.7971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3500299E-04  (-0.3672223E-04)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2749804 magnetization       0.6294996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54538.88902153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32381105
  PAW double counting   =     68517.95205838   -69504.41919070
  entropy T*S    EENTRO =        -0.00001016
  eigenvalues    EBANDS =     -5905.79520918
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54386790 eV

  energy without entropy =    -1389.54385774  energy(sigma->0) =    -1389.54386282


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




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


    POTLOK:  cpu time    0.3184: real time    0.3190
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time   12.7083: real time   12.7114
    CORREC:  cpu time    3.2561: real time    3.2568
    CHARGE:  cpu time    0.5004: real time    0.5006
    --------------------------------------------
      LOOP:  cpu time   16.8175: real time   16.8217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3677773E-04  (-0.3334581E-04)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2742428 magnetization       0.6295835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.14807213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32713564
  PAW double counting   =     68518.61260802   -69505.09620904
  entropy T*S    EENTRO =        -0.00001088
  eigenvalues    EBANDS =     -5905.52305134
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54390468 eV

  energy without entropy =    -1389.54389380  energy(sigma->0) =    -1389.54389924


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




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


    POTLOK:  cpu time    0.3248: real time    0.3248
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.7006: real time   12.7040
    CORREC:  cpu time    3.2713: real time    3.2722
    CHARGE:  cpu time    0.4973: real time    0.4976
    --------------------------------------------
      LOOP:  cpu time   16.8281: real time   16.8326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3354757E-04  (-0.8656098E-05)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2741990 magnetization       0.6295624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.29509055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32493456
  PAW double counting   =     68519.22845241   -69505.67532451
  entropy T*S    EENTRO =        -0.00001061
  eigenvalues    EBANDS =     -5905.41059359
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54393823 eV

  energy without entropy =    -1389.54392761  energy(sigma->0) =    -1389.54393292


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




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


    POTLOK:  cpu time    0.3201: real time    0.3201
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time   12.6920: real time   12.6951
    CORREC:  cpu time    3.2654: real time    3.2663
    CHARGE:  cpu time    0.4964: real time    0.4964
    --------------------------------------------
      LOOP:  cpu time   16.8083: real time   16.8122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8513867E-05  (-0.1411242E-04)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2747418 magnetization       0.6295661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.24338203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32499549
  PAW double counting   =     68519.40898079   -69505.85081176
  entropy T*S    EENTRO =        -0.00001132
  eigenvalues    EBANDS =     -5905.46741295
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54394674 eV

  energy without entropy =    -1389.54393542  energy(sigma->0) =    -1389.54394108


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




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


    POTLOK:  cpu time    0.3191: real time    0.3193
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time   12.6838: real time   12.6869
    CORREC:  cpu time    3.2581: real time    3.2589
    CHARGE:  cpu time    0.4956: real time    0.4958
    --------------------------------------------
      LOOP:  cpu time   16.7906: real time   16.7949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445215E-04  (-0.6211899E-05)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2748437 magnetization       0.6295925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.12109504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32794300
  PAW double counting   =     68519.80129342   -69506.25932963
  entropy T*S    EENTRO =        -0.00001154
  eigenvalues    EBANDS =     -5905.57645596
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54396119 eV

  energy without entropy =    -1389.54394965  energy(sigma->0) =    -1389.54395542


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




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


    POTLOK:  cpu time    0.3206: real time    0.3206
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7143: real time   12.7173
    CORREC:  cpu time    3.2580: real time    3.2589
    CHARGE:  cpu time    0.4966: real time    0.4966
    --------------------------------------------
      LOOP:  cpu time   16.8235: real time   16.8274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6208378E-05  (-0.2511381E-05)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2748023 magnetization       0.6295773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.09274894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32806867
  PAW double counting   =     68519.95774548   -69506.41795829
  entropy T*S    EENTRO =        -0.00001128
  eigenvalues    EBANDS =     -5905.60275711
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54396740 eV

  energy without entropy =    -1389.54395612  energy(sigma->0) =    -1389.54396176


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




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


    POTLOK:  cpu time    0.3209: real time    0.3211
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.6971: real time   12.7001
    CORREC:  cpu time    3.2650: real time    3.2659
    CHARGE:  cpu time    0.4961: real time    0.4961
    --------------------------------------------
      LOOP:  cpu time   16.8135: real time   16.8175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2454610E-05  (-0.6100168E-05)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2743315 magnetization       0.6295597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.04570230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32729951
  PAW double counting   =     68520.00637797   -69506.46394435
  entropy T*S    EENTRO =        -0.00001147
  eigenvalues    EBANDS =     -5905.65168372
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54396986 eV

  energy without entropy =    -1389.54395839  energy(sigma->0) =    -1389.54396412


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




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


    POTLOK:  cpu time    0.3192: real time    0.3192
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.6898: real time   12.6931
    CORREC:  cpu time    3.2562: real time    3.2569
    CHARGE:  cpu time    0.4940: real time    0.4942
    --------------------------------------------
      LOOP:  cpu time   16.7933: real time   16.7974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6337308E-05  (-0.2675572E-05)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2745810 magnetization       0.6295596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.01373980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32256191
  PAW double counting   =     68520.06521505   -69506.50400354
  entropy T*S    EENTRO =        -0.00001167
  eigenvalues    EBANDS =     -5905.69769267
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54397619 eV

  energy without entropy =    -1389.54396452  energy(sigma->0) =    -1389.54397036


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




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


    POTLOK:  cpu time    0.3206: real time    0.3206
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.7023: real time   12.7054
    CORREC:  cpu time    3.2632: real time    3.2642
    CHARGE:  cpu time    0.4968: real time    0.4968
    --------------------------------------------
      LOOP:  cpu time   16.8171: real time   16.8212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2680681E-05  (-0.9805730E-06)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2747386 magnetization       0.6295521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.07753779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32259724
  PAW double counting   =     68520.11360521   -69506.56337163
  entropy T*S    EENTRO =        -0.00001154
  eigenvalues    EBANDS =     -5905.62295455
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54397887 eV

  energy without entropy =    -1389.54396733  energy(sigma->0) =    -1389.54397310


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




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


    POTLOK:  cpu time    0.3198: real time    0.3203
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   12.7155: real time   12.7187
    CORREC:  cpu time    3.2591: real time    3.2598
    CHARGE:  cpu time    0.4949: real time    0.4951
    --------------------------------------------
      LOOP:  cpu time   16.8238: real time   16.8281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9579016E-06  (-0.2033786E-05)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2748250 magnetization       0.6295883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.07314601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32293330
  PAW double counting   =     68520.12926032   -69506.58521364
  entropy T*S    EENTRO =        -0.00001167
  eigenvalues    EBANDS =     -5905.62149658
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54397983 eV

  energy without entropy =    -1389.54396817  energy(sigma->0) =    -1389.54397400


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




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


    POTLOK:  cpu time    0.3191: real time    0.3191
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time   12.6997: real time   12.7029
    CORREC:  cpu time    3.2610: real time    3.2618
    CHARGE:  cpu time    0.4984: real time    0.4986
    --------------------------------------------
      LOOP:  cpu time   16.8123: real time   16.8166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2105749E-05  (-0.3307399E-06)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2747401 magnetization       0.6295977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54539.01305872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32289916
  PAW double counting   =     68520.11069239   -69506.56890211
  entropy T*S    EENTRO =        -0.00001178
  eigenvalues    EBANDS =     -5905.67929531
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54398194 eV

  energy without entropy =    -1389.54397016  energy(sigma->0) =    -1389.54397605


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




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


    POTLOK:  cpu time    0.3205: real time    0.3205
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time   12.6832: real time   12.6865
    CORREC:  cpu time    3.2635: real time    3.2644
    CHARGE:  cpu time    0.4970: real time    0.4970
    --------------------------------------------
      LOOP:  cpu time   16.7982: real time   16.8023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3243549E-06  (-0.3728670E-06)
 number of electron     710.9999993 magnetization       1.0000000
 augmentation part       75.2746579 magnetization       0.6295958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       845.84299720
  Ewald energy   TEWEN  =     20699.06774495
  -Hartree energ DENC   =    -54538.99852169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2594.32252951
  PAW double counting   =     68520.09470186   -69506.54895349
  entropy T*S    EENTRO =        -0.00001172
  eigenvalues    EBANDS =     -5905.69742100
  atomic energy  EATOM  =     35902.37295218
  ---------------------------------------------------
  free energy    TOTEN  =     -1389.54398226 eV

  energy without entropy =    -1389.54397054  energy(sigma->0) =    -1389.54397640


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


  average scaling for gradient   0.5871


 average (electrostatic) potential at core
  the test charge radii are     0.9430  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -70.5931       2 -70.6511       3 -70.3534       4 -70.5600       5 -70.3893
       6 -71.5456       7 -70.7720       8 -70.4389       9 -38.3265      10 -38.4630
      11 -38.3517      12 -38.4800      13 -38.4287      14 -38.5425      15 -38.4660
      16 -38.6194      17 -37.8186      18 -37.8461      19 -37.8539      20 -37.7988
      21 -37.6828      22 -37.6974      23 -37.7157      24 -37.6369      25 -37.6864
      26 -37.7141      27 -37.7165      28 -37.6731      29 -37.3673      30 -37.3342
      31 -37.4012      32 -37.3616      33 -37.4483      34 -37.4737      35 -37.5027
      36 -37.4576      37 -37.3429      38 -37.3609      39 -37.4070      40 -37.3576
      41 -38.3908      42 -38.5130      43 -38.5417      44 -38.4689      45 -38.4742
      46 -38.3747      47 -38.4615      48 -38.4086      49 -37.3876      50 -37.3650
      51 -37.3749      52 -37.4422      53 -37.4898      54 -37.4855      55 -37.4942
      56 -37.5258      57 -37.4306      58 -37.4200      59 -37.4236      60 -37.4783
      61 -37.8105      62 -37.8357      63 -37.8859      64 -37.8199      65 -37.9081
      66 -37.9331      67 -37.9759      68 -37.9111      69 -37.7928      70 -37.8165
      71 -37.7976      72 -37.8687      73 -39.8741      74 -55.9296      75 -56.0692
      76 -55.9889      77 -56.1493      78 -55.9292      79 -56.1003      80 -55.9729
      81 -56.1259      82 -55.0713      83 -55.1724      84 -55.0996      85 -55.2624
      86 -55.8590      87 -55.9446      88 -55.8819      89 -56.0205      90 -55.8755
      91 -55.9591      92 -55.9043      93 -56.0279      94 -55.1251      95 -55.2237
      96 -55.1578      97 -55.2959      98 -55.9954      99 -56.0523     100 -56.1065
     101 -56.0114     102 -55.9872     103 -56.0464     104 -55.9994     105 -56.1114
     106 -55.2452     107 -55.2545     108 -55.3244     109 -55.2388     110 -56.0380
     111 -55.9766     112 -56.0848     113 -56.0005     114 -56.0329     115 -55.9702
     116 -56.0671     117 -55.9967     118 -55.2559     119 -55.2483     120 -55.3088
     121 -55.2428     122 -54.3903     123 -54.4115     124 -54.4283     125 -54.3697
     126 -54.0291     127 -54.0007     128 -54.0766     129 -54.0236     130 -55.9346
     131 -55.8447     132 -55.9629     133 -55.8885     134 -55.9565     135 -55.8574
     136 -55.9898     137 -55.9075     138 -55.1039     139 -55.2204     140 -55.2531
     141 -55.1619     142 -55.9288     143 -56.1082     144 -56.1444     145 -56.0102
     146 -55.9948     147 -55.8905     148 -56.0353     149 -55.9427     150 -55.1808
     151 -55.0717     152 -55.1960     153 -55.1230     154 -54.0368     155 -54.0208
     156 -54.0300     157 -54.0858     158 -54.4965     159 -54.5164     160 -54.5708
     161 -54.5000     162 -70.7778     163 -70.9793     164 -70.8597     165 -70.9455
     166 -71.5613     167 -71.7216     168 -71.6065     169 -71.8216     170 -70.6615
     171 -70.8613     172 -70.7303     173 -70.8906     174 -69.5521     175 -69.6101
     176 -69.6693     177 -69.5696     178 -69.5272     179 -69.5953     180 -69.5466
     181 -69.6585     182 -69.5266     183 -69.5856     184 -69.6247     185 -69.5553
     186 -69.6033     187 -69.5329     188 -69.6295     189 -69.5547     190 -70.7329
     191 -71.0432     192 -71.0885     193 -70.8875     194 -71.7451     195 -71.6009
     196 -71.6525     197 -71.8012     198 -70.7416     199 -70.6836     200 -70.8214
     201 -70.7149     202 -75.6272
 
 
 
 E-fermi :  -0.4336     XC(G=0):  -6.4956     alpha+bet : -5.4278


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7504      1.00000
      2     -23.7158      1.00000
      3     -23.6829      1.00000
      4     -23.6385      1.00000
      5     -23.6190      1.00000
      6     -23.5239      1.00000
      7     -23.5024      1.00000
      8     -23.4575      1.00000
      9     -20.7100      1.00000
     10     -20.6366      1.00000
     11     -20.6261      1.00000
     12     -20.6212      1.00000
     13     -20.5413      1.00000
     14     -20.4570      1.00000
     15     -20.4483      1.00000
     16     -20.4392      1.00000
     17     -19.5796      1.00000
     18     -18.9432      1.00000
     19     -18.8700      1.00000
     20     -18.8666      1.00000
     21     -18.8575      1.00000
     22     -18.7776      1.00000
     23     -18.6963      1.00000
     24     -18.6833      1.00000
     25     -18.6769      1.00000
     26     -18.6161      1.00000
     27     -18.5740      1.00000
     28     -18.5140      1.00000
     29     -18.4977      1.00000
     30     -18.4579      1.00000
     31     -18.4353      1.00000
     32     -18.3900      1.00000
     33     -18.3312      1.00000
     34     -17.9128      1.00000
     35     -17.8380      1.00000
     36     -17.7995      1.00000
     37     -17.7838      1.00000
     38     -17.6692      1.00000
     39     -17.5698      1.00000
     40     -17.5350      1.00000
     41     -17.5049      1.00000
     42     -16.8957      1.00000
     43     -16.8145      1.00000
     44     -16.7906      1.00000
     45     -16.7697      1.00000
     46     -16.1401      1.00000
     47     -16.0754      1.00000
     48     -16.0705      1.00000
     49     -16.0528      1.00000
     50     -15.5596      1.00000
     51     -15.4646      1.00000
     52     -15.4394      1.00000
     53     -15.4162      1.00000
     54     -15.0119      1.00000
     55     -14.9594      1.00000
     56     -14.9246      1.00000
     57     -14.9016      1.00000
     58     -14.8794      1.00000
     59     -14.8633      1.00000
     60     -14.8458      1.00000
     61     -14.8244      1.00000
     62     -14.7249      1.00000
     63     -14.6342      1.00000
     64     -14.6211      1.00000
     65     -14.5833      1.00000
     66     -13.6151      1.00000
     67     -13.5505      1.00000
     68     -13.5282      1.00000
     69     -13.4761      1.00000
     70     -13.2400      1.00000
     71     -13.1421      1.00000
     72     -13.1310      1.00000
     73     -13.1055      1.00000
     74     -13.0521      1.00000
     75     -13.0103      1.00000
     76     -12.9899      1.00000
     77     -12.9369      1.00000
     78     -12.8523      1.00000
     79     -12.8069      1.00000
     80     -12.7792      1.00000
     81     -12.6962      1.00000
     82     -12.4660      1.00000
     83     -12.3841      1.00000
     84     -12.3645      1.00000
     85     -12.3407      1.00000
     86     -12.2196      1.00000
     87     -12.1409      1.00000
     88     -12.1263      1.00000
     89     -12.1009      1.00000
     90     -11.8232      1.00000
     91     -11.7351      1.00000
     92     -11.7122      1.00000
     93     -11.7001      1.00000
     94     -11.3661      1.00000
     95     -11.2799      1.00000
     96     -11.2467      1.00000
     97     -11.2212      1.00000
     98     -11.1824      1.00000
     99     -11.1223      1.00000
    100     -11.0953      1.00000
    101     -11.0631      1.00000
    102     -10.9957      1.00000
    103     -10.9856      1.00000
    104     -10.9834      1.00000
    105     -10.9580      1.00000
    106     -10.9278      1.00000
    107     -10.8760      1.00000
    108     -10.8136      1.00000
    109     -10.7563      1.00000
    110     -10.6042      1.00000
    111     -10.5158      1.00000
    112     -10.4830      1.00000
    113     -10.4556      1.00000
    114     -10.1159      1.00000
    115      -9.9706      1.00000
    116      -9.9173      1.00000
    117      -9.8772      1.00000
    118      -9.5225      1.00000
    119      -9.4660      1.00000
    120      -9.4327      1.00000
    121      -9.4279      1.00000
    122      -9.3829      1.00000
    123      -9.2906      1.00000
    124      -9.2619      1.00000
    125      -9.2355      1.00000
    126      -9.1856      1.00000
    127      -9.1682      1.00000
    128      -9.1121      1.00000
    129      -9.0979      1.00000
    130      -9.0906      1.00000
    131      -9.0834      1.00000
    132      -9.0658      1.00000
    133      -9.0378      1.00000
    134      -8.5882      1.00000
    135      -8.4240      1.00000
    136      -8.3866      1.00000
    137      -8.3607      1.00000
    138      -8.3354      1.00000
    139      -8.2803      1.00000
    140      -8.2655      1.00000
    141      -8.1615      1.00000
    142      -7.8898      1.00000
    143      -7.8254      1.00000
    144      -7.7999      1.00000
    145      -7.7858      1.00000
    146      -7.7735      1.00000
    147      -7.7617      1.00000
    148      -7.7362      1.00000
    149      -7.6498      1.00000
    150      -7.5574      1.00000
    151      -7.5382      1.00000
    152      -7.4898      1.00000
    153      -7.4579      1.00000
    154      -7.4085      1.00000
    155      -7.3872      1.00000
    156      -7.3557      1.00000
    157      -7.3541      1.00000
    158      -7.3442      1.00000
    159      -7.3308      1.00000
    160      -7.2239      1.00000
    161      -7.1855      1.00000
    162      -7.1769      1.00000
    163      -7.1450      1.00000
    164      -7.1188      1.00000
    165      -7.0943      1.00000
    166      -7.0812      1.00000
    167      -7.0616      1.00000
    168      -7.0334      1.00000
    169      -7.0160      1.00000
    170      -6.9929      1.00000
    171      -6.9812      1.00000
    172      -6.9589      1.00000
    173      -6.9464      1.00000
    174      -6.8985      1.00000
    175      -6.8668      1.00000
    176      -6.8569      1.00000
    177      -6.8237      1.00000
    178      -6.7832      1.00000
    179      -6.7587      1.00000
    180      -6.7348      1.00000
    181      -6.7104      1.00000
    182      -6.6613      1.00000
    183      -6.6393      1.00000
    184      -6.5912      1.00000
    185      -6.5577      1.00000
    186      -6.5176      1.00000
    187      -6.4418      1.00000
    188      -6.3864      1.00000
    189      -6.3428      1.00000
    190      -6.3143      1.00000
    191      -6.2331      1.00000
    192      -6.2255      1.00000
    193      -6.1740      1.00000
    194      -6.1067      1.00000
    195      -6.0797      1.00000
    196      -6.0709      1.00000
    197      -6.0580      1.00000
    198      -6.0329      1.00000
    199      -6.0239      1.00000
    200      -6.0126      1.00000
    201      -5.9835      1.00000
    202      -5.9507      1.00000
    203      -5.9233      1.00000
    204      -5.8795      1.00000
    205      -5.8615      1.00000
    206      -5.7592      1.00000
    207      -5.7412      1.00000
    208      -5.7036      1.00000
    209      -5.6457      1.00000
    210      -5.5741      1.00000
    211      -5.5047      1.00000
    212      -5.4986      1.00000
    213      -5.4879      1.00000
    214      -5.4405      1.00000
    215      -5.4157      1.00000
    216      -5.3922      1.00000
    217      -5.3785      1.00000
    218      -5.3685      1.00000
    219      -5.3653      1.00000
    220      -5.3206      1.00000
    221      -5.3021      1.00000
    222      -5.2468      1.00000
    223      -5.2047      1.00000
    224      -5.0659      1.00000
    225      -5.0391      1.00000
    226      -5.0223      1.00000
    227      -5.0082      1.00000
    228      -4.9554      1.00000
    229      -4.9501      1.00000
    230      -4.9367      1.00000
    231      -4.9034      1.00000
    232      -4.8903      1.00000
    233      -4.8702      1.00000
    234      -4.8030      1.00000
    235      -4.7927      1.00000
    236      -4.7593      1.00000
    237      -4.7475      1.00000
    238      -4.7386      1.00000
    239      -4.7063      1.00000
    240      -4.6875      1.00000
    241      -4.6709      1.00000
    242      -4.6406      1.00000
    243      -4.6236      1.00000
    244      -4.6052      1.00000
    245      -4.5930      1.00000
    246      -4.5692      1.00000
    247      -4.5510      1.00000
    248      -4.5400      1.00000
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    381       2.9508      0.00000
    382       2.9914      0.00000
    383       3.0793      0.00000
    384       3.1148      0.00000
    385       3.1344      0.00000
    386       3.1796      0.00000
    387       3.1966      0.00000
    388       3.3137      0.00000
    389       3.3823      0.00000
    390       3.4733      0.00000
    391       3.6259      0.00000
    392       3.7214      0.00000
    393       3.9450      0.00000
    394       3.9549      0.00000
    395       3.9725      0.00000
    396       4.0819      0.00000
    397       4.1092      0.00000
    398       4.1489      0.00000
    399       4.1944      0.00000
    400       4.2448      0.00000
    401       4.2750      0.00000
    402       4.3171      0.00000
    403       4.4573      0.00000
    404       4.4694      0.00000
    405       4.5360      0.00000
    406       4.6323      0.00000
    407       4.6835      0.00000
    408       4.7273      0.00000
    409       4.7775      0.00000
    410       4.8398      0.00000
    411       4.8487      0.00000
    412       4.8852      0.00000
    413       4.9090      0.00000
    414       4.9571      0.00000
    415       5.0295      0.00000
    416       5.0586      0.00000
    417       5.0874      0.00000
    418       5.1076      0.00000
    419       5.1385      0.00000
    420       5.1827      0.00000
    421       5.2009      0.00000
    422       5.2390      0.00000
    423       5.3351      0.00000
    424       5.3645      0.00000
    425       5.3903      0.00000
    426       5.4461      0.00000
    427       5.5028      0.00000
    428       5.5285      0.00000
    429       5.5563      0.00000
    430       5.5640      0.00000
    431       5.6044      0.00000
    432       5.6757      0.00000
    433       5.7064      0.00000
    434       5.7489      0.00000
    435       5.8437      0.00000
    436       5.8592      0.00000
    437       5.8883      0.00000
    438       5.9362      0.00000
    439       5.9648      0.00000
    440       6.0109      0.00000
    441       6.0253      0.00000
    442       6.0591      0.00000
    443       6.0959      0.00000
    444       6.1444      0.00000
    445       6.1888      0.00000
    446       6.2321      0.00000
    447       6.2608      0.00000
    448       6.3053      0.00000
    449       6.3673      0.00000
    450       6.4039      0.00000
    451       6.4518      0.00000
    452       6.5029      0.00000
    453       6.5706      0.00000
    454       6.6389      0.00000
    455       6.6703      0.00000
    456       6.7279      0.00000
    457       6.8114      0.00000
    458       6.8714      0.00000
    459       6.9070      0.00000
    460       6.9666      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7455      1.00000
      2     -23.7020      1.00000
      3     -23.6771      1.00000
      4     -23.6271      1.00000
      5     -23.6040      1.00000
      6     -23.5219      1.00000
      7     -23.5003      1.00000
      8     -23.4558      1.00000
      9     -20.7100      1.00000
     10     -20.6365      1.00000
     11     -20.6261      1.00000
     12     -20.6211      1.00000
     13     -20.5413      1.00000
     14     -20.4570      1.00000
     15     -20.4482      1.00000
     16     -20.4392      1.00000
     17     -19.3212      1.00000
     18     -18.9429      1.00000
     19     -18.8698      1.00000
     20     -18.8665      1.00000
     21     -18.8573      1.00000
     22     -18.7765      1.00000
     23     -18.6950      1.00000
     24     -18.6831      1.00000
     25     -18.6769      1.00000
     26     -18.6145      1.00000
     27     -18.5491      1.00000
     28     -18.5097      1.00000
     29     -18.4738      1.00000
     30     -18.4472      1.00000
     31     -18.4339      1.00000
     32     -18.3825      1.00000
     33     -18.3309      1.00000
     34     -17.9114      1.00000
     35     -17.8365      1.00000
     36     -17.7987      1.00000
     37     -17.7831      1.00000
     38     -17.6674      1.00000
     39     -17.5669      1.00000
     40     -17.5343      1.00000
     41     -17.5030      1.00000
     42     -16.8944      1.00000
     43     -16.8123      1.00000
     44     -16.7896      1.00000
     45     -16.7687      1.00000
     46     -16.1400      1.00000
     47     -16.0753      1.00000
     48     -16.0703      1.00000
     49     -16.0527      1.00000
     50     -15.5570      1.00000
     51     -15.4609      1.00000
     52     -15.4380      1.00000
     53     -15.4137      1.00000
     54     -15.0095      1.00000
     55     -14.9571      1.00000
     56     -14.9209      1.00000
     57     -14.8989      1.00000
     58     -14.8776      1.00000
     59     -14.8617      1.00000
     60     -14.8446      1.00000
     61     -14.8238      1.00000
     62     -14.7234      1.00000
     63     -14.6336      1.00000
     64     -14.6190      1.00000
     65     -14.5830      1.00000
     66     -13.6142      1.00000
     67     -13.5500      1.00000
     68     -13.5272      1.00000
     69     -13.4756      1.00000
     70     -13.2374      1.00000
     71     -13.1386      1.00000
     72     -13.1301      1.00000
     73     -13.1024      1.00000
     74     -13.0519      1.00000
     75     -13.0101      1.00000
     76     -12.9898      1.00000
     77     -12.9368      1.00000
     78     -12.8522      1.00000
     79     -12.8068      1.00000
     80     -12.7791      1.00000
     81     -12.6961      1.00000
     82     -12.4632      1.00000
     83     -12.3796      1.00000
     84     -12.3643      1.00000
     85     -12.3402      1.00000
     86     -12.2176      1.00000
     87     -12.1382      1.00000
     88     -12.1252      1.00000
     89     -12.1004      1.00000
     90     -11.8212      1.00000
     91     -11.7320      1.00000
     92     -11.7095      1.00000
     93     -11.6994      1.00000
     94     -11.3602      1.00000
     95     -11.2769      1.00000
     96     -11.2460      1.00000
     97     -11.2206      1.00000
     98     -11.1797      1.00000
     99     -11.1191      1.00000
    100     -11.0921      1.00000
    101     -11.0593      1.00000
    102     -10.9917      1.00000
    103     -10.9844      1.00000
    104     -10.9795      1.00000
    105     -10.9521      1.00000
    106     -10.9272      1.00000
    107     -10.8709      1.00000
    108     -10.8086      1.00000
    109     -10.7530      1.00000
    110     -10.5990      1.00000
    111     -10.5076      1.00000
    112     -10.4827      1.00000
    113     -10.4545      1.00000
    114     -10.1123      1.00000
    115      -9.9686      1.00000
    116      -9.9124      1.00000
    117      -9.8767      1.00000
    118      -9.5190      1.00000
    119      -9.4619      1.00000
    120      -9.4321      1.00000
    121      -9.4243      1.00000
    122      -9.3817      1.00000
    123      -9.2866      1.00000
    124      -9.2587      1.00000
    125      -9.2308      1.00000
    126      -9.1834      1.00000
    127      -9.1623      1.00000
    128      -9.1085      1.00000
    129      -9.0944      1.00000
    130      -9.0889      1.00000
    131      -9.0811      1.00000
    132      -9.0627      1.00000
    133      -9.0345      1.00000
    134      -8.5834      1.00000
    135      -8.4142      1.00000
    136      -8.3815      1.00000
    137      -8.3528      1.00000
    138      -8.3308      1.00000
    139      -8.2754      1.00000
    140      -8.2608      1.00000
    141      -8.1550      1.00000
    142      -7.8877      1.00000
    143      -7.8198      1.00000
    144      -7.7967      1.00000
    145      -7.7840      1.00000
    146      -7.7696      1.00000
    147      -7.7605      1.00000
    148      -7.7309      1.00000
    149      -7.6411      1.00000
    150      -7.5461      1.00000
    151      -7.5352      1.00000
    152      -7.4863      1.00000
    153      -7.4538      1.00000
    154      -7.4046      1.00000
    155      -7.3817      1.00000
    156      -7.3536      1.00000
    157      -7.3508      1.00000
    158      -7.3386      1.00000
    159      -7.3280      1.00000
    160      -7.2215      1.00000
    161      -7.1824      1.00000
    162      -7.1765      1.00000
    163      -7.1447      1.00000
    164      -7.1135      1.00000
    165      -7.0906      1.00000
    166      -7.0775      1.00000
    167      -7.0605      1.00000
    168      -7.0302      1.00000
    169      -7.0112      1.00000
    170      -6.9896      1.00000
    171      -6.9799      1.00000
    172      -6.9504      1.00000
    173      -6.9436      1.00000
    174      -6.8973      1.00000
    175      -6.8535      1.00000
    176      -6.8448      1.00000
    177      -6.8220      1.00000
    178      -6.7770      1.00000
    179      -6.7493      1.00000
    180      -6.7287      1.00000
    181      -6.7091      1.00000
    182      -6.6513      1.00000
    183      -6.6117      1.00000
    184      -6.5707      1.00000
    185      -6.5514      1.00000
    186      -6.5069      1.00000
    187      -6.4395      1.00000
    188      -6.3843      1.00000
    189      -6.3422      1.00000
    190      -6.3129      1.00000
    191      -6.2296      1.00000
    192      -6.2220      1.00000
    193      -6.1737      1.00000
    194      -6.0795      1.00000
    195      -6.0781      1.00000
    196      -6.0663      1.00000
    197      -6.0401      1.00000
    198      -6.0316      1.00000
    199      -6.0236      1.00000
    200      -6.0111      1.00000
    201      -5.9834      1.00000
    202      -5.9502      1.00000
    203      -5.9192      1.00000
    204      -5.8790      1.00000
    205      -5.8606      1.00000
    206      -5.7555      1.00000
    207      -5.7332      1.00000
    208      -5.6457      1.00000
    209      -5.6441      1.00000
    210      -5.5496      1.00000
    211      -5.4986      1.00000
    212      -5.4924      1.00000
    213      -5.4404      1.00000
    214      -5.4135      1.00000
    215      -5.4076      1.00000
    216      -5.3800      1.00000
    217      -5.3704      1.00000
    218      -5.3645      1.00000
    219      -5.3394      1.00000
    220      -5.3179      1.00000
    221      -5.2999      1.00000
    222      -5.2077      1.00000
    223      -5.1461      1.00000
    224      -5.0601      1.00000
    225      -5.0375      1.00000
    226      -5.0054      1.00000
    227      -4.9816      1.00000
    228      -4.9525      1.00000
    229      -4.9415      1.00000
    230      -4.9335      1.00000
    231      -4.8965      1.00000
    232      -4.8860      1.00000
    233      -4.8567      1.00000
    234      -4.7955      1.00000
    235      -4.7796      1.00000
    236      -4.7442      1.00000
    237      -4.7401      1.00000
    238      -4.7341      1.00000
    239      -4.7015      1.00000
    240      -4.6720      1.00000
    241      -4.6534      1.00000
    242      -4.6342      1.00000
    243      -4.6185      1.00000
    244      -4.5959      1.00000
    245      -4.5890      1.00000
    246      -4.5537      1.00000
    247      -4.5486      1.00000
    248      -4.5355      1.00000
    249      -4.5158      1.00000
    250      -4.4979      1.00000
    251      -4.4792      1.00000
    252      -4.4584      1.00000
    253      -4.4441      1.00000
    254      -4.4412      1.00000
    255      -4.4278      1.00000
    256      -4.4257      1.00000
    257      -4.4055      1.00000
    258      -4.3869      1.00000
    259      -4.3501      1.00000
    260      -4.3294      1.00000
    261      -4.3273      1.00000
    262      -4.3181      1.00000
    263      -4.2979      1.00000
    264      -4.2839      1.00000
    265      -4.2664      1.00000
    266      -4.2200      1.00000
    267      -4.1907      1.00000
    268      -4.1775      1.00000
    269      -4.1609      1.00000
    270      -4.1561      1.00000
    271      -4.1148      1.00000
    272      -4.0677      1.00000
    273      -4.0585      1.00000
    274      -4.0271      1.00000
    275      -4.0194      1.00000
    276      -3.9984      1.00000
    277      -3.9874      1.00000
    278      -3.9199      1.00000
    279      -3.9060      1.00000
    280      -3.8142      1.00000
    281      -3.7631      1.00000
    282      -3.7395      1.00000
    283      -3.6865      1.00000
    284      -3.2382      1.00000
    285      -3.1953      1.00000
    286      -3.1360      1.00000
    287      -3.1055      1.00000
    288      -3.1013      1.00000
    289      -2.9534      1.00000
    290      -2.8697      1.00000
    291      -2.8598      1.00000
    292      -2.8564      1.00000
    293      -2.7523      1.00000
    294      -2.7303      1.00000
    295      -2.6901      1.00000
    296      -2.6670      1.00000
    297      -2.5821      1.00000
    298      -2.5101      1.00000
    299      -2.4955      1.00000
    300      -2.4277      1.00000
    301      -2.4108      1.00000
    302      -2.2804      1.00000
    303      -2.2754      1.00000
    304      -2.2433      1.00000
    305      -2.1597      1.00000
    306      -2.1253      1.00000
    307      -2.0966      1.00000
    308      -2.0722      1.00000
    309      -2.0569      1.00000
    310      -2.0449      1.00000
    311      -2.0216      1.00000
    312      -1.9884      1.00000
    313      -1.9752      1.00000
    314      -1.9678      1.00000
    315      -1.9469      1.00000
    316      -1.8963      1.00000
    317      -1.8838      1.00000
    318      -1.8386      1.00000
    319      -1.8124      1.00000
    320      -1.7477      1.00000
    321      -1.7448      1.00000
    322      -1.7332      1.00000
    323      -1.7232      1.00000
    324      -1.7013      1.00000
    325      -1.6742      1.00000
    326      -1.6629      1.00000
    327      -1.6381      1.00000
    328      -1.6241      1.00000
    329      -1.6102      1.00000
    330      -1.6062      1.00000
    331      -1.5875      1.00000
    332      -1.5616      1.00000
    333      -1.5574      1.00000
    334      -1.5368      1.00000
    335      -1.5326      1.00000
    336      -1.5062      1.00000
    337      -1.4962      1.00000
    338      -1.4902      1.00000
    339      -1.4299      1.00000
    340      -1.4103      1.00000
    341      -1.3851      1.00000
    342      -1.3663      1.00000
    343      -1.3242      1.00000
    344      -1.2700      1.00000
    345      -1.2266      1.00000
    346      -1.1115      1.00000
    347      -1.0667      1.00000
    348      -0.9696      1.00000
    349      -0.8625      1.00000
    350      -0.7855      1.00000
    351      -0.7623      1.00000
    352      -0.7230      1.00000
    353      -0.6778      1.00000
    354      -0.5966      1.00000
    355      -0.5152      1.00000
    356      -0.3734      0.00000
    357       0.5845      0.00000
    358       0.6306      0.00000
    359       0.6876      0.00000
    360       0.7269      0.00000
    361       0.7643      0.00000
    362       0.8235      0.00000
    363       0.8634      0.00000
    364       0.9478      0.00000
    365       2.0461      0.00000
    366       2.0785      0.00000
    367       2.0925      0.00000
    368       2.1555      0.00000
    369       2.1774      0.00000
    370       2.2168      0.00000
    371       2.2516      0.00000
    372       2.3318      0.00000
    373       2.5219      0.00000
    374       2.5833      0.00000
    375       2.6204      0.00000
    376       2.6622      0.00000
    377       2.6814      0.00000
    378       2.6920      0.00000
    379       2.7184      0.00000
    380       2.7627      0.00000
    381       2.9538      0.00000
    382       2.9898      0.00000
    383       3.0353      0.00000
    384       3.1045      0.00000
    385       3.1271      0.00000
    386       3.1830      0.00000
    387       3.2180      0.00000
    388       3.2716      0.00000
    389       3.3802      0.00000
    390       3.4987      0.00000
    391       3.6612      0.00000
    392       3.8310      0.00000
    393       3.8452      0.00000
    394       3.8803      0.00000
    395       4.0092      0.00000
    396       4.1309      0.00000
    397       4.1502      0.00000
    398       4.2377      0.00000
    399       4.2921      0.00000
    400       4.3545      0.00000
    401       4.3863      0.00000
    402       4.4345      0.00000
    403       4.4589      0.00000
    404       4.5177      0.00000
    405       4.5607      0.00000
    406       4.5861      0.00000
    407       4.6730      0.00000
    408       4.7487      0.00000
    409       4.7818      0.00000
    410       4.8110      0.00000
    411       4.8700      0.00000
    412       4.8932      0.00000
    413       4.9056      0.00000
    414       4.9301      0.00000
    415       4.9398      0.00000
    416       4.9608      0.00000
    417       4.9921      0.00000
    418       5.0993      0.00000
    419       5.1197      0.00000
    420       5.1406      0.00000
    421       5.1748      0.00000
    422       5.2081      0.00000
    423       5.2478      0.00000
    424       5.2792      0.00000
    425       5.2813      0.00000
    426       5.3286      0.00000
    427       5.4297      0.00000
    428       5.4710      0.00000
    429       5.4899      0.00000
    430       5.5261      0.00000
    431       5.5769      0.00000
    432       5.5972      0.00000
    433       5.6280      0.00000
    434       5.7062      0.00000
    435       5.7835      0.00000
    436       5.8064      0.00000
    437       5.8776      0.00000
    438       5.9021      0.00000
    439       5.9520      0.00000
    440       6.0381      0.00000
    441       6.0549      0.00000
    442       6.0817      0.00000
    443       6.1538      0.00000
    444       6.1771      0.00000
    445       6.2112      0.00000
    446       6.2292      0.00000
    447       6.2662      0.00000
    448       6.3148      0.00000
    449       6.3610      0.00000
    450       6.4278      0.00000
    451       6.5106      0.00000
    452       6.5626      0.00000
    453       6.6093      0.00000
    454       6.6634      0.00000
    455       6.6943      0.00000
    456       6.7309      0.00000
    457       6.7933      0.00000
    458       6.8968      0.00000
    459       6.9312      0.00000
    460       7.0348      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7422      1.00000
      2     -23.7040      1.00000
      3     -23.6790      1.00000
      4     -23.6265      1.00000
      5     -23.6037      1.00000
      6     -23.5229      1.00000
      7     -23.4998      1.00000
      8     -23.4556      1.00000
      9     -20.7100      1.00000
     10     -20.6364      1.00000
     11     -20.6262      1.00000
     12     -20.6211      1.00000
     13     -20.5413      1.00000
     14     -20.4570      1.00000
     15     -20.4482      1.00000
     16     -20.4392      1.00000
     17     -19.3209      1.00000
     18     -18.9428      1.00000
     19     -18.8704      1.00000
     20     -18.8657      1.00000
     21     -18.8573      1.00000
     22     -18.7763      1.00000
     23     -18.6945      1.00000
     24     -18.6826      1.00000
     25     -18.6766      1.00000
     26     -18.5978      1.00000
     27     -18.5387      1.00000
     28     -18.5087      1.00000
     29     -18.5050      1.00000
     30     -18.4308      1.00000
     31     -18.4212      1.00000
     32     -18.3992      1.00000
     33     -18.3451      1.00000
     34     -17.9107      1.00000
     35     -17.8364      1.00000
     36     -17.7932      1.00000
     37     -17.7890      1.00000
     38     -17.6678      1.00000
     39     -17.5682      1.00000
     40     -17.5280      1.00000
     41     -17.5080      1.00000
     42     -16.8935      1.00000
     43     -16.8110      1.00000
     44     -16.7824      1.00000
     45     -16.7781      1.00000
     46     -16.1395      1.00000
     47     -16.0819      1.00000
     48     -16.0596      1.00000
     49     -16.0586      1.00000
     50     -15.5566      1.00000
     51     -15.4623      1.00000
     52     -15.4354      1.00000
     53     -15.4145      1.00000
     54     -15.0076      1.00000
     55     -14.9491      1.00000
     56     -14.9176      1.00000
     57     -14.8929      1.00000
     58     -14.8864      1.00000
     59     -14.8645      1.00000
     60     -14.8423      1.00000
     61     -14.8271      1.00000
     62     -14.7232      1.00000
     63     -14.6303      1.00000
     64     -14.6105      1.00000
     65     -14.6032      1.00000
     66     -13.5939      1.00000
     67     -13.5347      1.00000
     68     -13.5176      1.00000
     69     -13.5126      1.00000
     70     -13.2363      1.00000
     71     -13.1402      1.00000
     72     -13.1251      1.00000
     73     -13.1047      1.00000
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     76     -12.9715      1.00000
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     81     -12.7496      1.00000
     82     -12.4630      1.00000
     83     -12.3795      1.00000
     84     -12.3646      1.00000
     85     -12.3404      1.00000
     86     -12.2215      1.00000
     87     -12.1576      1.00000
     88     -12.1066      1.00000
     89     -12.0940      1.00000
     90     -11.8182      1.00000
     91     -11.7311      1.00000
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     99     -11.0776      1.00000
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    110     -10.5983      1.00000
    111     -10.5068      1.00000
    112     -10.4825      1.00000
    113     -10.4537      1.00000
    114     -10.0444      1.00000
    115      -9.9774      1.00000
    116      -9.9474      1.00000
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    119      -9.4370      1.00000
    120      -9.4126      1.00000
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    125      -9.2621      1.00000
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    128      -9.1077      1.00000
    129      -9.1032      1.00000
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    131      -9.0817      1.00000
    132      -9.0597      1.00000
    133      -9.0300      1.00000
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    135      -8.4725      1.00000
    136      -8.3906      1.00000
    137      -8.3636      1.00000
    138      -8.3119      1.00000
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    141      -8.2204      1.00000
    142      -7.8895      1.00000
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    170      -7.0291      1.00000
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    187      -6.4354      1.00000
    188      -6.3867      1.00000
    189      -6.3324      1.00000
    190      -6.3249      1.00000
    191      -6.1757      1.00000
    192      -6.1400      1.00000
    193      -6.1107      1.00000
    194      -6.1025      1.00000
    195      -6.0495      1.00000
    196      -6.0288      1.00000
    197      -5.9938      1.00000
    198      -5.9867      1.00000
    199      -5.9662      1.00000
    200      -5.9610      1.00000
    201      -5.9452      1.00000
    202      -5.9279      1.00000
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    205      -5.8042      1.00000
    206      -5.7836      1.00000
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    212      -5.4639      1.00000
    213      -5.4334      1.00000
    214      -5.4247      1.00000
    215      -5.4023      1.00000
    216      -5.3755      1.00000
    217      -5.3668      1.00000
    218      -5.3525      1.00000
    219      -5.3449      1.00000
    220      -5.2960      1.00000
    221      -5.2885      1.00000
    222      -5.2665      1.00000
    223      -5.2425      1.00000
    224      -5.2124      1.00000
    225      -5.0676      1.00000
    226      -5.0448      1.00000
    227      -5.0273      1.00000
    228      -5.0000      1.00000
    229      -4.9471      1.00000
    230      -4.9228      1.00000
    231      -4.8821      1.00000
    232      -4.8724      1.00000
    233      -4.8506      1.00000
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    235      -4.7752      1.00000
    236      -4.7481      1.00000
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    238      -4.7108      1.00000
    239      -4.6826      1.00000
    240      -4.6665      1.00000
    241      -4.6536      1.00000
    242      -4.6406      1.00000
    243      -4.6270      1.00000
    244      -4.6049      1.00000
    245      -4.5532      1.00000
    246      -4.5403      1.00000
    247      -4.5251      1.00000
    248      -4.5205      1.00000
    249      -4.5077      1.00000
    250      -4.4955      1.00000
    251      -4.4882      1.00000
    252      -4.4824      1.00000
    253      -4.4542      1.00000
    254      -4.4493      1.00000
    255      -4.4176      1.00000
    256      -4.4033      1.00000
    257      -4.3971      1.00000
    258      -4.3828      1.00000
    259      -4.3749      1.00000
    260      -4.3471      1.00000
    261      -4.3436      1.00000
    262      -4.3236      1.00000
    263      -4.2681      1.00000
    264      -4.2498      1.00000
    265      -4.2296      1.00000
    266      -4.2045      1.00000
    267      -4.2021      1.00000
    268      -4.1902      1.00000
    269      -4.1735      1.00000
    270      -4.1435      1.00000
    271      -4.1136      1.00000
    272      -4.1078      1.00000
    273      -4.0815      1.00000
    274      -4.0471      1.00000
    275      -4.0126      1.00000
    276      -3.9862      1.00000
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    280      -3.7974      1.00000
    281      -3.7450      1.00000
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    284      -3.2335      1.00000
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    292      -2.8544      1.00000
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    294      -2.7383      1.00000
    295      -2.6956      1.00000
    296      -2.6330      1.00000
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    298      -2.5512      1.00000
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    300      -2.4204      1.00000
    301      -2.4061      1.00000
    302      -2.2930      1.00000
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    304      -2.2502      1.00000
    305      -2.1478      1.00000
    306      -2.0982      1.00000
    307      -2.0949      1.00000
    308      -2.0637      1.00000
    309      -2.0626      1.00000
    310      -2.0464      1.00000
    311      -2.0203      1.00000
    312      -1.9853      1.00000
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    314      -1.9439      1.00000
    315      -1.9302      1.00000
    316      -1.9204      1.00000
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    319      -1.8067      1.00000
    320      -1.7946      1.00000
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    322      -1.7204      1.00000
    323      -1.7043      1.00000
    324      -1.6941      1.00000
    325      -1.6697      1.00000
    326      -1.6598      1.00000
    327      -1.6469      1.00000
    328      -1.6405      1.00000
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    330      -1.6079      1.00000
    331      -1.5831      1.00000
    332      -1.5755      1.00000
    333      -1.5656      1.00000
    334      -1.5506      1.00000
    335      -1.5285      1.00000
    336      -1.5198      1.00000
    337      -1.4967      1.00000
    338      -1.4865      1.00000
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    340      -1.4175      1.00000
    341      -1.3605      1.00000
    342      -1.3125      1.00000
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    346      -1.1622      1.00000
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    350      -0.8224      1.00000
    351      -0.7619      1.00000
    352      -0.7535      1.00000
    353      -0.6360      1.00000
    354      -0.6190      1.00000
    355      -0.4573      0.99954
    356      -0.4106      0.00046
    357       0.5940      0.00000
    358       0.6204      0.00000
    359       0.6942      0.00000
    360       0.7452      0.00000
    361       0.7703      0.00000
    362       0.7922      0.00000
    363       0.8650      0.00000
    364       0.9482      0.00000
    365       2.0554      0.00000
    366       2.0739      0.00000
    367       2.1080      0.00000
    368       2.1615      0.00000
    369       2.1924      0.00000
    370       2.2216      0.00000
    371       2.2455      0.00000
    372       2.3281      0.00000
    373       2.5298      0.00000
    374       2.5997      0.00000
    375       2.6174      0.00000
    376       2.6636      0.00000
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    380       2.7544      0.00000
    381       2.9552      0.00000
    382       2.9977      0.00000
    383       3.0878      0.00000
    384       3.1173      0.00000
    385       3.1386      0.00000
    386       3.1840      0.00000
    387       3.1986      0.00000
    388       3.3213      0.00000
    389       3.3846      0.00000
    390       3.4809      0.00000
    391       3.6282      0.00000
    392       3.7286      0.00000
    393       3.9490      0.00000
    394       3.9577      0.00000
    395       3.9824      0.00000
    396       4.0855      0.00000
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    400       4.2465      0.00000
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    402       4.3205      0.00000
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    415       5.0356      0.00000
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    417       5.0896      0.00000
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    419       5.1395      0.00000
    420       5.1848      0.00000
    421       5.2044      0.00000
    422       5.2451      0.00000
    423       5.3372      0.00000
    424       5.3693      0.00000
    425       5.3923      0.00000
    426       5.4388      0.00000
    427       5.5052      0.00000
    428       5.5152      0.00000
    429       5.5710      0.00000
    430       5.5932      0.00000
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    432       5.6654      0.00000
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    434       5.7526      0.00000
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    447       6.2829      0.00000
    448       6.3044      0.00000
    449       6.3739      0.00000
    450       6.4125      0.00000
    451       6.4609      0.00000
    452       6.5086      0.00000
    453       6.5698      0.00000
    454       6.6141      0.00000
    455       6.6808      0.00000
    456       6.6935      0.00000
    457       6.7805      0.00000
    458       6.8390      0.00000
    459       6.9665      0.00000
    460       7.0817      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.826   0.010   0.015  -0.004  -0.000  -1.011  -0.008  -0.011
  0.010  -7.912   0.006  -0.008   0.000  -0.008  -0.945  -0.005
  0.015   0.006  -7.965   0.022  -0.009  -0.011  -0.005  -0.903
 -0.004  -0.008   0.022  -7.895   0.002   0.003   0.006  -0.018
 -0.000   0.000  -0.009   0.002  -7.828   0.000   0.000   0.006
 -1.011  -0.008  -0.011   0.003   0.000   7.710   0.006   0.008
 -0.008  -0.945  -0.005   0.006   0.000   0.006   7.666   0.004
 -0.011  -0.005  -0.903  -0.018   0.006   0.008   0.004   7.634
  0.003   0.006  -0.018  -0.957  -0.002  -0.002  -0.005   0.013
  0.000   0.000   0.006  -0.002  -1.010  -0.000   0.000  -0.005
  0.003  -0.000   0.016  -0.005  -0.001  -0.001   0.000  -0.003
  0.005  -0.001   0.030  -0.009  -0.002  -0.002   0.000  -0.004
  0.002  -0.001   0.014  -0.004   0.011  -0.001   0.001  -0.014
 -0.004  -0.007  -0.000   0.001  -0.000   0.005   0.003  -0.001
 -0.020  -0.004  -0.001  -0.001   0.000   0.019   0.005   0.000
  0.002  -0.001   0.017  -0.004   0.015  -0.002   0.000  -0.019
 -0.004  -0.011  -0.001   0.001  -0.000   0.006   0.005  -0.001
 -0.024  -0.004  -0.001  -0.001   0.000   0.025   0.006   0.001
 pseudopotential strength for first ion, spin component:           2
 -7.796   0.012   0.002   0.004   0.003  -1.035  -0.010  -0.001
  0.012  -7.887   0.002  -0.006   0.001  -0.010  -0.966  -0.001
  0.002   0.002  -7.907   0.002  -0.016  -0.001  -0.001  -0.949
  0.004  -0.006   0.002  -7.860   0.006  -0.003   0.004  -0.002
  0.003   0.001  -0.016   0.006  -7.802  -0.002  -0.001   0.012
 -1.035  -0.010  -0.001  -0.003  -0.002   7.728   0.007   0.001
 -0.010  -0.966  -0.001   0.004  -0.001   0.007   7.682   0.002
 -0.001  -0.001  -0.949  -0.002   0.012   0.001   0.002   7.668
 -0.003   0.004  -0.002  -0.986  -0.005   0.002  -0.003   0.003
 -0.002  -0.001   0.012  -0.005  -1.031   0.001   0.001  -0.009
  0.001  -0.001   0.014  -0.004  -0.003  -0.001   0.000  -0.002
  0.001  -0.002   0.024  -0.007  -0.005  -0.001   0.000  -0.003
  0.001  -0.001   0.014  -0.004   0.011  -0.001   0.001  -0.014
 -0.004  -0.007  -0.000   0.000  -0.000   0.005   0.003  -0.001
 -0.020  -0.004  -0.000  -0.001  -0.000   0.019   0.005   0.000
  0.001  -0.001   0.017  -0.004   0.015  -0.001   0.001  -0.019
 -0.004  -0.011  -0.000   0.000  -0.000   0.006   0.005  -0.001
 -0.025  -0.004  -0.000  -0.002  -0.000   0.026   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.923   0.015   0.004  -0.000   0.001  -0.036  -0.002   0.000  -0.000  -0.001  -0.007   0.001   0.008  -0.030  -0.055   0.001
  0.015   1.925   0.011  -0.004   0.002  -0.002  -0.022  -0.002   0.000  -0.000   0.002   0.002  -0.002   0.040  -0.028  -0.002
  0.004   0.011   1.844   0.040  -0.001   0.000  -0.002  -0.008  -0.006   0.000  -0.047  -0.015   0.056   0.007  -0.001   0.018
 -0.000  -0.004   0.040   1.933  -0.019  -0.000   0.000  -0.006  -0.024  -0.001   0.034   0.009  -0.036  -0.002  -0.003  -0.010
  0.001   0.002  -0.001  -0.019   1.943  -0.001  -0.000  -0.000  -0.001  -0.033   0.000  -0.005  -0.017  -0.001  -0.005  -0.001
 -0.036  -0.002   0.000  -0.000  -0.001   0.044   0.003   0.001  -0.000   0.001   0.002  -0.000  -0.006   0.047   0.081   0.000
 -0.002  -0.022  -0.002   0.000  -0.000   0.003   0.030   0.000   0.001   0.001  -0.006   0.001   0.004  -0.074   0.048  -0.000
  0.000  -0.002  -0.008  -0.006  -0.000   0.001   0.000   0.051  -0.025  -0.007   0.088  -0.012  -0.087  -0.008   0.001   0.008
 -0.000   0.000  -0.006  -0.024  -0.001  -0.000   0.001  -0.025   0.021   0.007  -0.036   0.004   0.051   0.002   0.004  -0.005
 -0.001  -0.000   0.000  -0.001  -0.033   0.001   0.001  -0.007   0.007   0.009   0.011  -0.002   0.019   0.000   0.006  -0.002
 -0.007   0.002  -0.047   0.034   0.000   0.002  -0.006   0.088  -0.036   0.011   1.739  -0.268   0.027  -0.001   0.002  -0.008
  0.001   0.002  -0.015   0.009  -0.005  -0.000   0.001  -0.012   0.004  -0.002  -0.268   0.046  -0.009   0.001  -0.001   0.001
  0.008  -0.002   0.056  -0.036  -0.017  -0.006   0.004  -0.087   0.051   0.019   0.027  -0.009   0.241  -0.005   0.001  -0.022
 -0.030   0.040   0.007  -0.002  -0.001   0.047  -0.074  -0.008   0.002   0.000  -0.001   0.001  -0.005   0.356  -0.024   0.000
 -0.055  -0.028  -0.001  -0.003  -0.005   0.081   0.048   0.001   0.004   0.006   0.002  -0.001   0.001  -0.024   0.260  -0.000
  0.001  -0.002   0.018  -0.010  -0.001   0.000  -0.000   0.008  -0.005  -0.002  -0.008   0.001  -0.022   0.000  -0.000   0.003
 -0.010   0.012   0.000   0.000  -0.000  -0.004   0.008   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.038   0.003  -0.000
 -0.019  -0.010  -0.000  -0.002  -0.001  -0.007  -0.005  -0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.003  -0.025   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.001  -0.008   0.005   0.002  -0.001  -0.000   0.002  -0.001  -0.000   0.000   0.001  -0.002  -0.000  -0.000  -0.000
  0.001   0.000  -0.003   0.002   0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.008  -0.003   0.020  -0.012  -0.005   0.002   0.001  -0.005   0.002   0.001  -0.005   0.001   0.004   0.001   0.001  -0.000
  0.005   0.002  -0.012   0.007   0.003  -0.001  -0.000   0.003  -0.002  -0.000   0.002  -0.000  -0.002  -0.001  -0.001   0.000
  0.002   0.001  -0.005   0.003   0.001  -0.000  -0.000   0.001  -0.001  -0.001  -0.000   0.001  -0.001  -0.000  -0.000   0.000
 -0.001  -0.000   0.002  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.002   0.001  -0.005   0.003   0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001   0.000  -0.001  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002  -0.002  -0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
 -0.000  -0.000   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.005   0.002  -0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.001  -0.001  -0.000  -0.000   0.000
  0.001   0.000   0.001  -0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000
 -0.002  -0.001   0.004  -0.002  -0.001   0.000   0.000  -0.001   0.001   0.000  -0.001   0.000   0.001   0.000   0.000   0.000
 -0.000  -0.000   0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.346   0.422   9.220   9.988
  2        0.357   0.448   9.215  10.020
  3        0.389   0.402   9.264  10.055
  4        0.386   0.395   9.260  10.041
  5        0.387   0.397   9.264  10.049
  6        0.371   0.418   9.132   9.921
  7        0.461   0.302   9.267  10.030
  8        0.391   0.330   9.240   9.961
  9        0.636   0.048   0.000   0.683
 10        0.639   0.049   0.000   0.688
 11        0.635   0.048   0.000   0.683
 12        0.635   0.048   0.000   0.683
 13        0.635   0.047   0.000   0.682
 14        0.635   0.047   0.000   0.682
 15        0.635   0.047   0.000   0.682
 16        0.635   0.047   0.000   0.682
 17        0.648   0.044   0.000   0.693
 18        0.649   0.044   0.000   0.693
 19        0.648   0.044   0.000   0.692
 20        0.648   0.044   0.000   0.693
 21        0.642   0.044   0.000   0.686
 22        0.642   0.044   0.000   0.686
 23        0.642   0.044   0.000   0.686
 24        0.641   0.044   0.000   0.685
 25        0.643   0.045   0.000   0.687
 26        0.643   0.044   0.000   0.687
 27        0.643   0.045   0.000   0.687
 28        0.643   0.044   0.000   0.687
 29        0.644   0.045   0.000   0.688
 30        0.644   0.045   0.000   0.688
 31        0.643   0.045   0.000   0.688
 32        0.644   0.045   0.000   0.689
 33        0.647   0.045   0.000   0.692
 34        0.647   0.045   0.000   0.692
 35        0.646   0.045   0.000   0.691
 36        0.646   0.045   0.000   0.691
 37        0.643   0.046   0.000   0.689
 38        0.642   0.046   0.000   0.688
 39        0.642   0.045   0.000   0.688
 40        0.643   0.045   0.000   0.688
 41        0.636   0.047   0.000   0.683
 42        0.636   0.047   0.000   0.683
 43        0.636   0.047   0.000   0.683
 44        0.635   0.047   0.000   0.682
 45        0.636   0.048   0.000   0.684
 46        0.636   0.048   0.000   0.683
 47        0.635   0.048   0.000   0.683
 48        0.636   0.048   0.000   0.684
 49        0.643   0.045   0.000   0.688
 50        0.643   0.045   0.000   0.688
 51        0.643   0.045   0.000   0.689
 52        0.643   0.045   0.000   0.689
 53        0.646   0.045   0.000   0.691
 54        0.647   0.045   0.000   0.691
 55        0.647   0.044   0.000   0.691
 56        0.646   0.045   0.000   0.690
 57        0.645   0.045   0.000   0.690
 58        0.645   0.045   0.000   0.690
 59        0.645   0.045   0.000   0.690
 60        0.645   0.045   0.000   0.690
 61        0.642   0.044   0.000   0.686
 62        0.642   0.044   0.000   0.686
 63        0.642   0.044   0.000   0.686
 64        0.642   0.044   0.000   0.686
 65        0.648   0.045   0.000   0.692
 66        0.648   0.045   0.000   0.693
 67        0.647   0.044   0.000   0.692
 68        0.648   0.045   0.000   0.692
 69        0.643   0.045   0.000   0.687
 70        0.643   0.044   0.000   0.687
 71        0.643   0.045   0.000   0.688
 72        0.643   0.045   0.000   0.688
 73        0.629   0.121   0.000   0.750
 74        0.872   1.796   0.000   2.668
 75        0.873   1.797   0.000   2.670
 76        0.871   1.794   0.000   2.665
 77        0.873   1.800   0.000   2.673
 78        0.871   1.791   0.000   2.662
 79        0.869   1.786   0.000   2.655
 80        0.871   1.791   0.000   2.662
 81        0.870   1.788   0.000   2.658
 82        0.868   1.781   0.000   2.650
 83        0.869   1.783   0.000   2.652
 84        0.869   1.783   0.000   2.652
 85        0.868   1.777   0.000   2.645
 86        0.862   1.761   0.000   2.623
 87        0.862   1.763   0.000   2.625
 88        0.862   1.763   0.000   2.625
 89        0.861   1.759   0.000   2.621
 90        0.861   1.760   0.000   2.621
 91        0.862   1.763   0.000   2.625
 92        0.861   1.760   0.000   2.621
 93        0.862   1.764   0.000   2.626
 94        0.867   1.782   0.000   2.649
 95        0.868   1.785   0.000   2.653
 96        0.867   1.782   0.000   2.649
 97        0.868   1.787   0.000   2.655
 98        0.866   1.739   0.000   2.605
 99        0.866   1.738   0.000   2.605
100        0.867   1.740   0.000   2.608
101        0.866   1.738   0.000   2.604
102        0.868   1.744   0.000   2.612
103        0.868   1.743   0.000   2.611
104        0.868   1.745   0.000   2.613
105        0.868   1.742   0.000   2.610
106        0.826   1.743   0.000   2.569
107        0.826   1.743   0.000   2.569
108        0.826   1.743   0.000   2.568
109        0.826   1.745   0.000   2.571
110        0.870   1.746   0.000   2.616
111        0.869   1.749   0.000   2.618
112        0.869   1.746   0.000   2.616
113        0.870   1.749   0.000   2.619
114        0.868   1.743   0.000   2.611
115        0.868   1.746   0.000   2.614
116        0.868   1.745   0.000   2.613
117        0.868   1.744   0.000   2.612
118        0.823   1.731   0.000   2.555
119        0.824   1.733   0.000   2.557
120        0.824   1.733   0.000   2.557
121        0.823   1.731   0.000   2.555
122        0.846   1.777   0.000   2.623
123        0.846   1.777   0.000   2.623
124        0.846   1.778   0.000   2.623
125        0.846   1.777   0.000   2.623
126        0.844   1.790   0.000   2.634
127        0.844   1.790   0.000   2.634
128        0.844   1.788   0.000   2.633
129        0.844   1.789   0.000   2.633
130        0.862   1.765   0.000   2.628
131        0.863   1.766   0.000   2.629
132        0.863   1.766   0.000   2.628
133        0.863   1.766   0.000   2.628
134        0.862   1.763   0.000   2.625
135        0.862   1.764   0.000   2.626
136        0.862   1.762   0.000   2.625
137        0.863   1.765   0.000   2.628
138        0.868   1.783   0.000   2.652
139        0.867   1.783   0.000   2.651
140        0.868   1.783   0.000   2.651
141        0.868   1.785   0.000   2.653
142        0.872   1.796   0.000   2.668
143        0.871   1.794   0.000   2.664
144        0.871   1.794   0.000   2.664
145        0.872   1.794   0.000   2.667
146        0.873   1.799   0.000   2.673
147        0.873   1.800   0.000   2.673
148        0.874   1.799   0.000   2.673
149        0.874   1.800   0.000   2.674
150        0.870   1.786   0.000   2.656
151        0.870   1.787   0.000   2.658
152        0.871   1.786   0.000   2.657
153        0.870   1.786   0.000   2.656
154        0.844   1.796   0.000   2.640
155        0.844   1.797   0.000   2.641
156        0.844   1.796   0.000   2.640
157        0.844   1.797   0.000   2.640
158        0.846   1.775   0.000   2.621
159        0.846   1.775   0.000   2.621
160        0.846   1.775   0.000   2.620
161        0.846   1.775   0.000   2.621
162        1.244   2.621   0.000   3.865
163        1.243   2.620   0.000   3.863
164        1.243   2.617   0.000   3.860
165        1.246   2.621   0.000   3.868
166        1.257   2.539   0.000   3.795
167        1.256   2.543   0.000   3.798
168        1.258   2.541   0.000   3.799
169        1.257   2.537   0.000   3.794
170        1.240   2.611   0.000   3.851
171        1.240   2.602   0.000   3.841
172        1.241   2.612   0.000   3.853
173        1.241   2.604   0.000   3.845
174        1.264   2.626   0.000   3.890
175        1.265   2.627   0.000   3.892
176        1.266   2.629   0.000   3.894
177        1.265   2.625   0.000   3.890
178        1.266   2.629   0.000   3.895
179        1.267   2.629   0.000   3.895
180        1.267   2.630   0.000   3.897
181        1.266   2.627   0.000   3.892
182        1.267   2.630   0.000   3.897
183        1.267   2.630   0.000   3.897
184        1.267   2.630   0.000   3.897
185        1.267   2.632   0.000   3.899
186        1.266   2.627   0.000   3.893
187        1.267   2.629   0.000   3.895
188        1.267   2.628   0.000   3.895
189        1.266   2.627   0.000   3.894
190        1.244   2.615   0.000   3.860
191        1.237   2.626   0.000   3.863
192        1.237   2.626   0.000   3.863
193        1.238   2.610   0.000   3.848
194        1.256   2.547   0.000   3.803
195        1.256   2.561   0.000   3.818
196        1.255   2.539   0.000   3.795
197        1.256   2.549   0.000   3.805
198        1.252   2.610   0.000   3.862
199        1.249   2.624   0.000   3.872
200        1.252   2.609   0.000   3.861
201        1.250   2.604   0.000   3.855
202        1.567   3.477   0.000   5.044
------------------------------------------------
tot      172.238 269.683  73.861 515.782
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.039   0.040
  2        0.000   0.002   0.045   0.047
  3       -0.000   0.000   0.005   0.005
  4        0.000   0.001   0.018   0.019
  5        0.000   0.000   0.000   0.000
  6       -0.003   0.003   0.410   0.411
  7        0.000   0.000   0.001   0.001
  8       -0.000   0.002   0.111   0.113
  9        0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000  -0.000   0.000  -0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23       -0.000  -0.000   0.000  -0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000  -0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000  -0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37       -0.000   0.000   0.000  -0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000  -0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44       -0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000   0.000   0.000  -0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000   0.000   0.000  -0.000
 56       -0.000   0.000   0.000  -0.000
 57       -0.000   0.000   0.000  -0.000
 58       -0.000   0.000   0.000   0.000
 59       -0.000   0.000   0.000  -0.000
 60       -0.000   0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000  -0.000
 66        0.000  -0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000   0.000   0.000  -0.000
 69        0.000  -0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.000   0.000  -0.000
 73       -0.002   0.002   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.002   0.000   0.002
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79        0.001   0.002   0.000   0.002
 80        0.000   0.000   0.000   0.000
 81        0.000   0.001   0.000   0.001
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.001   0.000   0.001
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.001
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000   0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100       -0.000  -0.000   0.000  -0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103       -0.000  -0.000   0.000  -0.000
104        0.000   0.000   0.000   0.000
105        0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108        0.000  -0.000   0.000  -0.000
109       -0.000   0.000   0.000   0.000
110       -0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119       -0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122       -0.000  -0.000   0.000  -0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.000   0.000  -0.000
125       -0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000   0.000   0.000   0.000
134       -0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139       -0.000   0.000   0.000   0.000
140        0.000  -0.000   0.000  -0.000
141        0.000   0.001   0.000   0.001
142       -0.000  -0.000   0.000  -0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147        0.001   0.002   0.000   0.004
148        0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000   0.000   0.000   0.000
151       -0.000  -0.001   0.000  -0.001
152       -0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.001
154       -0.000  -0.000   0.000  -0.000
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157       -0.000   0.000   0.000   0.000
158        0.000  -0.000   0.000  -0.000
159       -0.000  -0.000   0.000  -0.000
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162       -0.000  -0.000   0.000  -0.000
163        0.001   0.003   0.000   0.004
164        0.000   0.000   0.000   0.000
165        0.011   0.032   0.000   0.044
166        0.000   0.001   0.000   0.001
167        0.002  -0.000   0.000   0.002
168        0.000   0.001   0.000   0.001
169        0.002   0.000   0.000   0.003
170       -0.000  -0.000   0.000  -0.000
171        0.007   0.025   0.000   0.032
172        0.000   0.000   0.000   0.001
173        0.000   0.005   0.000   0.005
174       -0.000  -0.000   0.000  -0.000
175       -0.000  -0.000   0.000  -0.000
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179        0.000   0.000   0.000   0.000
180        0.000  -0.000   0.000  -0.000
181        0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183        0.000   0.000   0.000   0.000
184        0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000   0.000   0.000   0.000
189        0.000   0.000   0.000   0.000
190       -0.000   0.005   0.000   0.005
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193        0.000   0.002   0.000   0.003
194       -0.000  -0.000   0.000  -0.000
195        0.008   0.020   0.000   0.028
196        0.000   0.000   0.000   0.000
197        0.000   0.001   0.000   0.001
198        0.000   0.000   0.000   0.000
199        0.002   0.002   0.000   0.005
200        0.001   0.002   0.000   0.003
201        0.000   0.002   0.000   0.002
202        0.005   0.152   0.000   0.157
------------------------------------------------
tot        0.042   0.274   0.629   0.945
 
    FORLOC:  cpu time    0.1054: real time    0.1054
    FORNL :  cpu time   18.8120: real time   18.8168
    STRESS:  cpu time   23.8436: real time   23.8496
    FORCOR:  cpu time    0.3626: real time    0.3629
    OFIELD:  cpu time    0.0010: real time    0.0010

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -15.80334

 E6    (eV) :   -11.2815
 E8    (eV) :    -4.5218
 % E8        : 28.61
    FORVDW:  cpu time    2.7642: real time    2.8283

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   845.84300   845.84300   845.84300
  Ewald   31644.81127-30100.30867 19154.29235  -322.99663  1259.21500 -5560.34820
  Hartree 40589.29730-13682.96181 27632.63532  -200.01700  1192.38791 -3301.09689
  E(xc)   -2917.64049 -2948.17148 -2915.85252    -0.50778     0.17107   -10.61438
  Local  -80578.44394 34989.46141-54939.18499   512.40733 -2452.06968  8659.09143
  n-local -1220.00406 -1159.44622 -1175.29444    -0.41466    -0.02538     8.16935
  augment   769.79217   783.02710   770.89635     1.75491     1.19801     8.37299
  Kinetic 10876.53624 11284.81251 10639.61725     9.71423    -0.81277   195.22074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.70096   -11.95394    -8.83902    -0.03909    -0.05366    -0.95614
  -------------------------------------------------------------------------------------
  Total      -1.50948     0.30190     4.11329    -0.09867     0.01050    -2.16110
  in kB      -0.85057     0.17012     2.31778    -0.05560     0.00592    -1.21775
  external pressure =        0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2843.33
      direct lattice vectors                 reciprocal lattice vectors
    10.699900000  0.000000000  0.000000000     0.093458817  0.000051708  0.003470934
    -0.009167950 16.570497464  0.000000000     0.000000000  0.060348218  0.031176086
    -0.590994602 -8.284567830 16.036615518     0.000000000  0.000000000  0.062357297

  length of vectors
    10.699900000 16.570500000 18.059799999     0.093523262  0.067925369  0.062357297


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.259E+01 -.353E+03 -.174E+02   -.270E+01 0.353E+03 0.177E+02   0.107E+00 -.247E-01 -.332E+00
   0.175E+02 0.353E+03 -.315E+02   -.169E+02 -.353E+03 0.320E+02   -.576E+00 0.392E+00 -.568E+00
   -.570E+02 0.502E+03 -.474E+03   0.564E+02 -.502E+03 0.474E+03   0.609E+00 0.653E-02 -.686E+00
   0.520E+02 -.472E+03 0.450E+03   -.516E+02 0.472E+03 -.451E+03   -.380E+00 -.175E+00 0.851E+00
   -.621E+02 -.523E+03 -.461E+03   0.619E+02 0.523E+03 0.462E+03   0.186E+00 0.136E+00 -.901E+00
   0.192E+03 0.447E+03 0.429E+03   -.191E+03 -.448E+03 -.428E+03   -.108E+01 0.858E+00 -.484E+00
   0.203E+01 -.118E+04 0.102E+02   -.192E+01 0.118E+04 -.103E+02   -.110E+00 -.767E+00 0.918E-01
   -.111E+03 0.117E+04 -.145E+03   0.111E+03 -.117E+04 0.146E+03   -.443E+00 -.494E+00 -.978E+00
   0.497E+02 -.240E+02 -.465E+02   -.551E+02 0.263E+02 0.469E+02   0.541E+01 -.226E+01 -.340E+00
   -.456E+02 0.134E+02 0.497E+02   0.511E+02 -.155E+02 -.501E+02   -.552E+01 0.210E+01 0.462E+00
   0.497E+02 0.229E+02 -.455E+02   -.551E+02 -.252E+02 0.459E+02   0.541E+01 0.227E+01 -.340E+00
   -.530E+02 -.179E+02 0.442E+02   0.586E+02 0.196E+02 -.443E+02   -.561E+01 -.176E+01 0.638E-01
   -.640E+02 0.673E+02 -.208E+02   0.693E+02 -.696E+02 0.208E+02   -.532E+01 0.237E+01 -.125E-01
   0.638E+02 -.687E+02 0.221E+02   -.692E+02 0.710E+02 -.220E+02   0.535E+01 -.230E+01 -.501E-01
   -.636E+02 -.664E+02 -.202E+02   0.690E+02 0.687E+02 0.202E+02   -.534E+01 -.232E+01 -.375E-01
   0.634E+02 0.546E+02 0.374E+02   -.689E+02 -.566E+02 -.378E+02   0.551E+01 0.193E+01 0.315E+00
   -.798E+01 -.608E+02 -.576E+02   0.637E+01 0.659E+02 0.590E+02   0.162E+01 -.513E+01 -.137E+01
   0.711E+01 0.596E+02 0.592E+02   -.543E+01 -.647E+02 -.606E+02   -.169E+01 0.509E+01 0.143E+01
   0.831E+01 -.630E+02 0.615E+02   -.676E+01 0.681E+02 -.630E+02   -.157E+01 -.511E+01 0.146E+01
   -.757E+01 0.638E+02 -.563E+02   0.598E+01 -.689E+02 0.577E+02   0.161E+01 0.513E+01 -.135E+01
   -.490E+02 -.118E+02 -.757E+02   0.513E+02 0.941E+01 0.803E+02   -.226E+01 0.238E+01 -.452E+01
   0.488E+02 0.103E+02 0.766E+02   -.511E+02 -.792E+01 -.811E+02   0.230E+01 -.241E+01 0.450E+01
   0.486E+02 -.122E+02 0.762E+02   -.509E+02 0.967E+01 -.807E+02   0.222E+01 0.250E+01 0.449E+01
   -.468E+02 0.157E+02 -.720E+02   0.490E+02 -.133E+02 0.766E+02   -.221E+01 -.239E+01 -.457E+01
   -.574E+02 -.162E+02 0.544E+01   0.613E+02 0.166E+02 -.946E+01   -.389E+01 -.461E+00 0.402E+01
   0.571E+02 0.157E+02 -.440E+01   -.610E+02 -.162E+02 0.840E+01   0.388E+01 0.541E+00 -.401E+01
   0.581E+02 -.165E+02 -.167E+01   -.620E+02 0.170E+02 0.566E+01   0.392E+01 -.498E+00 -.399E+01
   -.576E+02 0.177E+02 0.696E+01   0.616E+02 -.182E+02 -.109E+02   -.393E+01 0.442E+00 0.397E+01
   -.457E+02 0.170E+02 -.289E+02   0.488E+02 -.190E+02 0.331E+02   -.317E+01 0.196E+01 -.421E+01
   0.457E+02 -.185E+02 0.300E+02   -.490E+02 0.204E+02 -.342E+02   0.328E+01 -.193E+01 0.416E+01
   0.449E+02 0.194E+02 0.289E+02   -.480E+02 -.215E+02 -.330E+02   0.313E+01 0.211E+01 0.418E+01
   -.430E+02 -.165E+02 -.251E+02   0.461E+02 0.185E+02 0.293E+02   -.306E+01 -.199E+01 -.428E+01
   -.126E+02 -.495E+02 -.218E+02   0.165E+02 0.535E+02 0.227E+02   -.387E+01 -.396E+01 -.881E+00
   0.132E+02 0.467E+02 0.234E+02   -.171E+02 -.506E+02 -.243E+02   0.394E+01 0.386E+01 0.931E+00
   -.139E+02 0.479E+02 -.225E+02   0.179E+02 -.517E+02 0.235E+02   -.397E+01 0.381E+01 -.106E+01
   0.144E+02 -.473E+02 0.253E+02   -.184E+02 0.512E+02 -.263E+02   0.395E+01 -.384E+01 0.103E+01
   0.397E+02 -.168E+02 -.480E+02   -.427E+02 0.161E+02 0.527E+02   0.306E+01 0.713E+00 -.471E+01
   -.403E+02 0.162E+02 0.487E+02   0.434E+02 -.156E+02 -.534E+02   -.313E+01 -.623E+00 0.467E+01
   0.411E+02 0.166E+02 -.457E+02   -.443E+02 -.159E+02 0.503E+02   0.318E+01 -.712E+00 -.461E+01
   -.415E+02 -.151E+02 0.494E+02   0.447E+02 0.144E+02 -.540E+02   -.324E+01 0.626E+00 0.459E+01
   -.703E+02 0.105E+03 0.340E+01   0.755E+02 -.108E+03 -.312E+01   -.526E+01 0.253E+01 -.272E+00
   0.702E+02 -.104E+03 -.406E+01   -.755E+02 0.107E+03 0.362E+01   0.528E+01 -.244E+01 0.448E+00
   -.687E+02 -.107E+03 0.555E+01   0.740E+02 0.110E+03 -.524E+01   -.524E+01 -.257E+01 -.316E+00
   0.583E+02 0.113E+03 -.180E+01   -.635E+02 -.115E+03 0.148E+01   0.518E+01 0.267E+01 0.324E+00
   -.623E+02 -.600E+02 0.238E+02   0.678E+02 0.578E+02 -.237E+02   -.542E+01 0.225E+01 -.152E+00
   0.619E+02 0.517E+02 -.302E+02   -.672E+02 -.494E+02 0.302E+02   0.537E+01 -.234E+01 0.877E-02
   0.593E+02 -.543E+02 -.287E+02   -.647E+02 0.519E+02 0.287E+02   0.536E+01 0.244E+01 -.271E-02
   -.534E+02 0.560E+02 0.249E+02   0.588E+02 -.537E+02 -.247E+02   -.542E+01 -.227E+01 -.163E+00
   -.325E+02 0.392E+02 -.419E+01   0.336E+02 -.431E+02 0.813E+01   -.110E+01 0.390E+01 -.394E+01
   0.324E+02 -.401E+02 0.832E+01   -.334E+02 0.439E+02 -.123E+02   0.105E+01 -.386E+01 0.400E+01
   0.316E+02 0.414E+02 0.839E+01   -.326E+02 -.452E+02 -.124E+02   0.104E+01 0.388E+01 0.399E+01
   -.320E+02 -.406E+02 -.621E+01   0.331E+02 0.444E+02 0.102E+02   -.109E+01 -.383E+01 -.401E+01
   -.464E+02 -.242E+02 0.805E+01   0.487E+02 0.290E+02 -.646E+01   -.230E+01 -.483E+01 -.160E+01
   0.458E+02 0.233E+02 -.622E+01   -.480E+02 -.281E+02 0.464E+01   0.227E+01 0.484E+01 0.159E+01
   0.462E+02 -.227E+02 -.512E+01   -.486E+02 0.275E+02 0.354E+01   0.230E+01 -.481E+01 0.159E+01
   -.460E+02 0.228E+02 0.890E+01   0.483E+02 -.276E+02 -.737E+01   -.231E+01 0.484E+01 -.153E+01
   -.484E+02 0.290E+02 0.803E+02   0.508E+02 -.303E+02 -.852E+02   -.241E+01 0.123E+01 0.493E+01
   0.488E+02 -.292E+02 -.780E+02   -.513E+02 0.304E+02 0.829E+02   0.249E+01 -.128E+01 -.488E+01
   0.480E+02 0.315E+02 -.771E+02   -.505E+02 -.328E+02 0.820E+02   0.247E+01 0.127E+01 -.489E+01
   -.483E+02 -.310E+02 0.801E+02   0.507E+02 0.324E+02 -.851E+02   -.244E+01 -.132E+01 0.490E+01
   0.191E+02 -.383E+02 -.970E+02   -.217E+02 0.395E+02 0.102E+03   0.265E+01 -.112E+01 -.477E+01
   -.184E+02 0.390E+02 0.993E+02   0.210E+02 -.401E+02 -.104E+03   -.261E+01 0.106E+01 0.480E+01
   -.184E+02 -.417E+02 0.988E+02   0.210E+02 0.429E+02 -.104E+03   -.261E+01 -.117E+01 0.478E+01
   0.184E+02 0.418E+02 -.973E+02   -.211E+02 -.430E+02 0.102E+03   0.265E+01 0.115E+01 -.475E+01
   -.509E+02 -.321E+02 -.611E+02   0.564E+02 0.319E+02 0.622E+02   -.544E+01 0.213E+00 -.110E+01
   0.505E+02 0.320E+02 0.626E+02   -.559E+02 -.318E+02 -.636E+02   0.546E+01 -.203E+00 0.106E+01
   0.513E+02 -.349E+02 0.628E+02   -.568E+02 0.347E+02 -.639E+02   0.545E+01 0.228E+00 0.106E+01
   -.509E+02 0.343E+02 -.612E+02   0.563E+02 -.341E+02 0.623E+02   -.544E+01 -.252E+00 -.112E+01
   -.250E+00 -.589E+02 -.769E+01   -.566E+00 0.631E+02 0.411E+01   0.820E+00 -.424E+01 0.359E+01
   -.130E+00 0.594E+02 0.110E+02   0.994E+00 -.636E+02 -.746E+01   -.869E+00 0.427E+01 -.354E+01
   -.988E+00 0.606E+02 -.808E+01   0.214E+00 -.648E+02 0.449E+01   0.780E+00 0.423E+01 0.360E+01
   0.815E+00 -.606E+02 0.103E+02   0.388E-02 0.648E+02 -.666E+01   -.821E+00 -.422E+01 -.362E+01
   -.302E+02 0.102E+03 0.997E+02   0.347E+02 -.103E+03 -.106E+03   -.453E+01 0.761E-01 0.677E+01
   -.734E+02 0.139E+03 -.217E+03   0.725E+02 -.140E+03 0.221E+03   0.936E+00 0.118E+01 -.381E+01
   0.677E+02 -.146E+03 0.215E+03   -.667E+02 0.147E+03 -.219E+03   -.991E+00 -.131E+01 0.385E+01
   -.693E+02 -.144E+03 -.214E+03   0.684E+02 0.145E+03 0.218E+03   0.923E+00 -.119E+01 -.387E+01
   0.413E+02 0.752E+02 0.242E+03   -.401E+02 -.764E+02 -.246E+03   -.118E+01 0.130E+01 0.378E+01
   0.424E+02 0.391E+01 -.234E+03   -.427E+02 -.535E+01 0.237E+03   0.422E+00 0.144E+01 -.361E+01
   -.402E+02 -.244E+02 0.224E+03   0.405E+02 0.260E+02 -.228E+03   -.442E+00 -.162E+01 0.367E+01
   0.467E+02 -.140E+02 -.229E+03   -.471E+02 0.154E+02 0.233E+03   0.422E+00 -.145E+01 -.364E+01
   -.669E+02 -.626E+01 0.230E+03   0.674E+02 0.478E+01 -.234E+03   -.575E+00 0.150E+01 0.357E+01
   0.109E+03 -.527E+02 -.158E+03   -.112E+03 0.534E+02 0.160E+03   0.284E+01 -.683E+00 -.122E+01
   -.988E+02 0.266E+02 0.160E+03   0.102E+03 -.272E+02 -.162E+03   -.296E+01 0.608E+00 0.131E+01
   0.111E+03 0.476E+02 -.153E+03   -.114E+03 -.483E+02 0.155E+03   0.289E+01 0.682E+00 -.124E+01
   -.122E+03 -.430E+02 0.154E+03   0.125E+03 0.434E+02 -.155E+03   -.300E+01 -.414E+00 0.113E+01
   0.167E+02 -.104E+02 -.675E+02   -.151E+02 0.106E+02 0.647E+02   -.153E+01 -.221E+00 0.281E+01
   -.140E+02 -.292E+01 0.723E+02   0.125E+02 0.269E+01 -.696E+02   0.152E+01 0.237E+00 -.275E+01
   0.173E+02 0.983E+01 -.629E+02   -.158E+02 -.100E+02 0.601E+02   -.152E+01 0.203E+00 0.279E+01
   -.278E+02 -.110E+02 0.729E+02   0.263E+02 0.113E+02 -.702E+02   0.154E+01 -.335E+00 -.267E+01
   -.773E+02 0.667E+02 -.410E+02   0.764E+02 -.652E+02 0.385E+02   0.886E+00 -.150E+01 0.255E+01
   0.777E+02 -.742E+02 0.449E+02   -.768E+02 0.727E+02 -.425E+02   -.911E+00 0.149E+01 -.244E+01
   -.760E+02 -.651E+02 -.373E+02   0.751E+02 0.636E+02 0.348E+02   0.880E+00 0.148E+01 0.253E+01
   0.637E+02 0.538E+02 0.612E+02   -.627E+02 -.522E+02 -.588E+02   -.931E+00 -.155E+01 -.244E+01
   -.161E+03 0.179E+03 -.105E+03   0.163E+03 -.181E+03 0.106E+03   -.214E+01 0.166E+01 -.111E+01
   0.160E+03 -.186E+03 0.108E+03   -.162E+03 0.187E+03 -.109E+03   0.217E+01 -.170E+01 0.114E+01
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 -----------------------------------------------------------------------------------------------
   -.156E+02 -.142E+02 0.210E+02   -.455E-12 0.114E-11 0.119E-11   0.156E+02 0.142E+02 -.210E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.06475     -7.66407     16.00205        -0.001849      0.004293      0.000545
      7.95784     15.89703      0.03992         0.004249     -0.000800      0.001888
      4.85589     15.62850      1.70000        -0.001469     -0.000558     -0.001520
      5.25701      9.13639     14.32974         0.002278     -0.000362      0.000557
     10.20838      0.96948      1.71114         0.000054     -0.004536     -0.000620
     -0.10187      6.93504     14.22149         0.000860      0.001914      0.002120
      7.42487     -5.46059     15.99391        -0.000998     -0.002910     -0.000648
      1.91384      5.37022     15.76108         0.007377      0.006390      0.025472
     10.11981     -0.26702      4.82240        -0.010168      0.004461     -0.002892
      0.03823      8.56495     11.24208         0.011592     -0.002087      0.000963
      4.75029      0.32668      4.82767        -0.009526     -0.002280     -0.003521
      5.39430      7.85870     11.23502         0.007148      0.001723      0.000877
      4.08707     -2.27385      4.71393         0.006580     -0.002470     -0.001752
      6.04739     10.49103     11.40766        -0.008614      0.003368      0.003093
      9.43045      2.30486      4.72818         0.008202      0.005243     -0.004493
      0.56344      6.28880     11.10840        -0.005309     -0.003788      0.004047
      3.45107     -1.39343     10.09019         0.003219      0.006269     -0.000434
      6.65932      9.65167      6.00819        -0.002867     -0.006247      0.000852
      1.31346      6.85762      5.84398        -0.004321      0.002629     -0.002934
      8.79525      1.41501     10.11484         0.003766     -0.003226     -0.001411
      4.23356     -2.87131     10.71092         0.006260      0.003418     -0.000214
      5.85825     11.12579      5.40359        -0.005573     -0.002430     -0.000483
      0.54987      5.35902      5.24847        -0.004337     -0.000888     -0.002633
      9.56440      2.89534     10.74510         0.005484      0.000427      0.001629
      4.55301     -2.31155      9.03873         0.005144      0.003377     -0.004231
      5.54599     10.54534      7.06959        -0.003480     -0.003085      0.003134
      0.21612      5.94793      6.90781        -0.006814      0.001672     -0.000293
      9.90259      2.33891      9.07459         0.004817     -0.001397     -0.002596
      3.85851     11.54181      9.73166         0.002704     -0.003939     -0.001912
      6.18280     -3.30528      6.41420        -0.002827      0.003333      0.003161
      0.92895      3.22437      6.28388         0.000497     -0.005463     -0.000117
      9.19030      5.05550      9.76475         0.000558      0.004071     -0.002559
      7.59399     -2.90838      7.40395         0.000386      0.003785      0.002920
      2.45239     11.17068      8.72204        -0.003227     -0.005454     -0.000392
      2.33117      2.89201      7.31216         0.002759     -0.003782      0.002971
      7.80420      5.41443      8.72330        -0.003509      0.006595     -0.002973
      6.22885     -3.80449      8.13146        -0.000139      0.001700      0.007099
      3.84757     12.03224      8.01059        -0.003157     -0.002915     -0.004527
      0.92216      3.76066      7.99052        -0.000793     -0.003891      0.002783
      9.21979      4.55678      8.04610        -0.000330      0.004958     -0.006417
      1.56087     12.07317      2.82521         0.007998     -0.001531      0.001957
      8.49137     -3.76114     13.25857        -0.008053      0.004679      0.000796
      6.94968      4.55224      2.66498         0.010076      0.004512     -0.000324
      3.13086      3.70367     13.27966        -0.004703     -0.006107      0.003488
      2.45028     -5.77775     13.49349         0.003071     -0.002716     -0.000092
      7.63191     14.18181      2.72106        -0.005882      0.002706      0.003635
      2.34781      2.39336      2.55619        -0.009359     -0.001446     -0.000333
      7.74531      5.82196     13.49437         0.006978      0.003167     -0.001672
      1.09428      9.06766      7.57966         0.003429     -0.003368      0.002235
      9.00870     -0.80639      8.47196        -0.004961      0.005939     -0.003019
      3.66217      0.79772      8.48786        -0.003658     -0.005325     -0.003347
      6.49406      7.43599      7.50643         0.003811      0.002524      0.005275
      1.31703     10.78493      7.15349         0.008370     -0.002003      0.000910
      8.78222     -2.51897      8.91183        -0.006935      0.002457      0.000353
      3.42615      2.50973      8.92373        -0.006172     -0.004532      0.000664
      6.71984      5.72705      7.05288         0.003834      0.000981      0.000190
      1.34150      9.57369      5.87201         0.005086     -0.004955     -0.001928
      8.73745     -1.29519     10.18110        -0.003288      0.004791      0.001723
      3.39217      1.28943     10.19651        -0.003679     -0.007489      0.002664
      6.74847      6.96035      5.79191         0.003499      0.003343      0.000770
      0.05222     -0.17376     10.98686         0.003571      0.007010      0.002526
     10.02660      8.45924      5.08698        -0.005966     -0.005908      0.000630
      4.72444      8.08985      5.01443        -0.001544      0.004378     -0.003169
      5.41076      0.17225     10.99128         0.006559     -0.006640     -0.000922
      1.65310     -0.45179     10.25913         0.005639      0.003396     -0.000024
      8.43214      8.72421      5.83125        -0.008567     -0.001040      0.002699
      3.13018      7.79842      5.75255        -0.003359      0.003779     -0.001683
      7.01126      0.46376     10.26869         0.008332     -0.002948     -0.001670
      0.41578      0.43448      9.34195         0.004140      0.007226     -0.000640
      9.68088      7.83397      6.72904        -0.004686     -0.003930      0.002800
      5.78272     -0.42908      9.34571         0.006062     -0.006334     -0.001338
      4.36949      8.68342      6.66664        -0.002253      0.006454     -0.000914
      1.26430      5.15165     13.23963         0.023759      0.015198     -0.004901
      2.55712     -1.13908      3.64352        -0.003566     -0.002022      0.010052
      7.59609      9.35728     12.44744         0.001888     -0.000947     -0.012683
      7.89206      1.18889      3.65023        -0.007839     -0.003412      0.000086
      2.12628      7.32192     12.24116        -0.001837      0.003555     -0.002582
      1.23996     -0.58499      3.65357        -0.004412      0.001164      0.001396
      8.91694      8.80871     12.43092         0.000079      0.005728     -0.005414
      6.56969      0.64371      3.65978        -0.001297      0.007718      0.005656
      3.49495      7.72112     12.31030         0.002648      0.002030     -0.001688
      0.42071     -0.69223      4.77072         0.008160     -0.003074     -0.001003
      9.72942      8.96021     11.31393        -0.008169      0.002288     -0.000915
      5.75128      0.75145      4.77609         0.005693      0.000142     -0.004884
      4.35692      7.52785     11.23577        -0.003585      0.002762      0.003903
      0.95810     -1.34649      5.89463         0.010962      0.000429     -0.003632
      9.17614      9.61777     10.19910        -0.008905     -0.000791      0.014742
      6.29535      1.39312      5.90304         0.011208      0.003438     -0.008322
      3.81616      6.91868     10.08531        -0.013440      0.004022      0.012658
      2.28073     -1.94212      5.86920        -0.006854      0.009566     -0.014121
      7.84852     10.19491     10.23527         0.010512     -0.006126      0.009610
      7.62123      1.98071      5.88052        -0.009088     -0.010993     -0.013611
      2.45199      6.42960     10.06048         0.007034      0.006769      0.015765
      3.08933     -1.83508      4.72358        -0.013727      0.007681      0.000168
      7.05135     10.06741     11.38480         0.020978     -0.013909      0.002915
      8.42867      1.87563      4.73371        -0.018551     -0.001016      0.000763
      1.59356      6.64179     11.15140         0.013798     -0.003835     -0.009336
      2.03290     -2.59935      8.07210        -0.017818      0.006028      0.011565
      8.06744     10.85771      8.03426         0.012406     -0.006645     -0.002772
      2.73581      5.70173      7.89006         0.016572      0.003727     -0.011502
      7.37990      2.61900      8.08924        -0.011058     -0.000444      0.009915
      0.75972     -1.92042      8.12115         0.006559     -0.005120      0.007189
      9.34646     10.18776      7.97076        -0.006070      0.012861     -0.013428
      6.10650      1.93893      8.13531         0.007584      0.004482      0.010276
      4.03644      6.32855      7.86513        -0.010512     -0.006885     -0.014391
      0.02542     -1.70832      9.43602        -0.000939      0.004042      0.003641
     10.06472      9.98045      6.64691        -0.000234     -0.010183      0.004938
      4.76930      6.54067      6.55093         0.009643      0.008208      0.000930
      5.37630      1.71153      9.44783         0.001334     -0.008350      0.001260
      0.33910     -2.81508     10.42147         0.009281      0.004560     -0.010272
      9.73928     11.09785      5.67692        -0.008844      0.001464      0.007533
      4.44372      5.44372      5.55681        -0.012709     -0.003339      0.011355
      5.68335      2.81738     10.43401         0.008145     -0.002109     -0.013723
      1.61723     -3.48615     10.40845        -0.002947      0.008465     -0.011023
      8.46605     11.77519      5.71507         0.003135     -0.006122      0.008095
      3.16789      4.76921      5.57864        -0.000645      0.012583      0.006399
      6.95182      3.50492     10.42018        -0.005046     -0.008383     -0.007721
      2.63805     -3.29122      9.29486         0.004044      0.002759     -0.006323
      7.44749     11.55275      6.82346        -0.004959      0.004941      0.003176
      2.14118      4.98379      6.68092        -0.000655     -0.009970      0.002405
      7.98076      3.31067      9.31363        -0.002497      0.004220      0.000921
      3.79142     -2.40089      9.82305        -0.012619     -0.011362     -0.004448
      6.30681     10.65169      6.28623         0.010848      0.007246      0.011214
      0.98214      5.85155      6.12885         0.010443     -0.003903     -0.000357
      9.13312      2.42458      9.85205        -0.011951      0.004946     -0.013869
      3.23520     11.91326      8.91097        -0.002023      0.013745      0.003170
      6.82564     -3.66760      7.22351         0.006000     -0.013349     -0.002775
      1.54337      3.62259      7.09852         0.003637      0.013818     -0.003921
      8.58720      4.67725      8.93229        -0.003263     -0.015641      0.004826
      1.06773     -4.53184     12.38932        -0.013170     -0.002428      0.012795
      9.00959     12.87694      3.76529         0.011287      0.003376     -0.007874
      3.71358      3.70289      3.60930         0.012066     -0.006042     -0.016329
      6.38197      4.55743     12.39081        -0.013369     -0.006537      0.006449
     -0.25660     -3.94260     12.34041         0.004626     -0.005446      0.008920
     10.32516     12.26367      3.77892        -0.007431      0.009146     -0.001446
      5.02364      4.32555      3.62803        -0.004247     -0.010226     -0.016523
      5.06981      3.94219     12.34549         0.000791      0.004266      0.015853
      0.57820     12.54093      2.78509        -0.009260      0.000824      0.003510
      9.48109     -4.21032     13.32928         0.007217      0.002330     -0.003252
      5.97024      4.07823      2.61890        -0.014829     -0.001438      0.002996
      4.10323      4.19228     13.33348         0.004977     -0.006452     -0.005557
      0.18215     13.40240      1.77104        -0.003397     -0.000332      0.008938
      9.87394     -5.03995     14.37199         0.006616      0.000547     -0.002766
      5.57764      3.22744      1.59337        -0.012781      0.008333      0.011022
      4.47583      5.04159     14.36641         0.002523      0.000567      0.005776
      0.48898     -5.59587     14.43278         0.002803      0.006991     -0.011257
      9.57525     13.98347      1.74761        -0.000723     -0.016807      0.006066
      4.28047      2.62811      1.57128         0.004480      0.008064      0.003271
      5.77941      5.62203     14.42554        -0.005307     -0.009454     -0.007243
      1.44805     -5.35519     13.45761        -0.007646      0.000576      0.001262
      8.62749     13.74122      2.73100         0.005327     -0.000103      0.002156
      3.33590      2.84935      2.56368         0.014294      0.012135      0.001361
      6.74640      5.39261     13.45574        -0.011950     -0.003898     -0.005654
      0.87807      9.83520      6.82889        -0.011183     -0.006500      0.000607
      9.21495     -1.56545      9.23369         0.012905      0.004421      0.008978
      3.86596      1.55965      9.24738         0.013322     -0.004086      0.000302
      6.28071      6.68162      6.74176        -0.009997     -0.000856     -0.005460
      0.57916     -0.38887     10.04764        -0.002361     -0.011161     -0.005902
      9.50757      8.66378      6.03310         0.008351      0.010543      0.007907
      4.20575      7.86492      5.95586        -0.001454     -0.009713      0.003681
      5.93862      0.39363     10.05384        -0.004829      0.003623     -0.005841
      3.09826     -0.83423      2.42103         0.011605     -0.000648      0.000869
      7.04727      9.01797     13.65611        -0.003542     -0.002748     -0.001677
      8.43469      0.87653      2.42829         0.010228      0.005284      0.000444
      1.54824      7.69650     13.42426        -0.009216     -0.005158     -0.003107
      2.17703     -0.16294      1.72292         0.000410      0.007427     -0.016391
      7.96558      8.32290     14.33882        -0.000796     -0.008506      0.010111
      7.50458      0.20441      1.73548         0.001675     -0.005566     -0.015614
      2.49816      8.22577     14.19617        -0.000126      0.013068      0.013398
      1.04708      0.01964      2.43310        -0.010177      0.000160     -0.001830
      9.09687      8.15370     13.63323         0.011192     -0.003904     -0.003732
      6.37364      0.03511      2.44196        -0.009835     -0.002030     -0.001183
      3.68202      8.28219     13.55650         0.005204      0.010065     -0.005434
      2.75850     -2.59363      6.97220         0.007733     -0.001782     -0.009450
      7.35316     10.84530      9.14090        -0.006538      0.002878      0.010649
      1.97591      5.77396      8.96221        -0.011432     -0.000863      0.009938
      8.10319      2.62198      6.98769         0.006825      0.003442     -0.011455
      0.23598     -1.35892      7.05281        -0.008369      0.007483     -0.007410
      9.88995      9.63888      9.03585         0.010276     -0.007593      0.009496
      5.57625      1.39438      7.06215        -0.008984     -0.007801     -0.010161
      4.56914      6.85703      8.94726         0.009618      0.005632      0.006417
     -0.06256     11.36264      4.75461         0.011678      0.000167     -0.004103
     10.13178     -3.07016     11.33826        -0.010399      0.003933      0.007841
      5.33931      5.20213      4.62522         0.012396      0.005456     -0.007865
      4.77215      3.06108     11.34911        -0.008745     -0.005471      0.007495
      1.96237     -4.29908     11.38320         0.005157     -0.006147      0.007378
      8.12099     12.62083      4.76938        -0.003742      0.007233     -0.000563
      2.82508      3.93819      4.61885        -0.004865     -0.004507     -0.003231
      7.28160      4.33236     11.38807         0.005993      0.005033      0.004065
      0.83355     13.86628      0.65879         0.003516     -0.008473      0.000095
      9.20941     -5.50179     15.48110        -0.010480     -0.000483     -0.001331
      6.23221      2.77149      0.47607         0.008812      0.001862      0.000127
      3.78538      5.49361     15.46521         0.000769     -0.003344      0.001455
     10.66236      1.99248      0.12577        -0.009066     -0.009286      0.010653
     10.67088     14.66929      0.01166         0.003738     -0.008936     -0.018256
      5.22052     14.58538      0.11155        -0.002777      0.005244      0.006640
      4.79158     -6.33985     15.86365         0.004919     -0.006428     -0.012884
      0.55164     -6.36566     15.56399         0.010799     -0.005836     -0.006354
      9.50372     14.76300      0.62568        -0.016432     -0.007975     -0.002131
      4.21780      1.84117      0.45196        -0.017101     -0.002616      0.006373
      5.82005      6.39744     15.55322         0.009928      0.006790     -0.007864
      0.71689      5.14411     14.04625         0.000189      0.009836      0.008158
 -----------------------------------------------------------------------------------
    total drift:                                0.000139     -0.003516     -0.000266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1405.34731730 eV

  energy  without entropy=    -1405.34730559  energy(sigma->0) =    -1405.34731144
 


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


    POTLOK:  cpu time    0.3543: real time    0.3590


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


 stress matrix after NEB project (eV)
     -1.50948     -0.09867     -2.16110
     -0.09867      0.30190      0.01050
     -2.16110      0.01050      4.11329
  FORCES: max atom, RMS     0.028626    0.012135
  FORCE total and by dimension    0.172472    0.025472
  Stress total and by dimension    5.352493    4.113286
 writing wavefunctions
     LOOP+:  cpu time 1174.4077: real time 1175.1077
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.346   0.422   9.220   9.988
  2        0.357   0.448   9.215  10.020
  3        0.389   0.402   9.264  10.055
  4        0.386   0.395   9.260  10.041
  5        0.387   0.397   9.264  10.049
  6        0.371   0.418   9.132   9.921
  7        0.461   0.302   9.267  10.030
  8        0.391   0.330   9.240   9.961
  9        0.636   0.048   0.000   0.683
 10        0.639   0.049   0.000   0.688
 11        0.635   0.048   0.000   0.683
 12        0.635   0.048   0.000   0.683
 13        0.635   0.047   0.000   0.682
 14        0.635   0.047   0.000   0.682
 15        0.635   0.047   0.000   0.682
 16        0.635   0.047   0.000   0.682
 17        0.648   0.044   0.000   0.693
 18        0.649   0.044   0.000   0.693
 19        0.648   0.044   0.000   0.692
 20        0.648   0.044   0.000   0.693
 21        0.642   0.044   0.000   0.686
 22        0.642   0.044   0.000   0.686
 23        0.642   0.044   0.000   0.686
 24        0.641   0.044   0.000   0.685
 25        0.643   0.045   0.000   0.687
 26        0.643   0.044   0.000   0.687
 27        0.643   0.045   0.000   0.687
 28        0.643   0.044   0.000   0.687
 29        0.644   0.045   0.000   0.688
 30        0.644   0.045   0.000   0.688
 31        0.643   0.045   0.000   0.688
 32        0.644   0.045   0.000   0.689
 33        0.647   0.045   0.000   0.692
 34        0.647   0.045   0.000   0.692
 35        0.646   0.045   0.000   0.691
 36        0.646   0.045   0.000   0.691
 37        0.643   0.046   0.000   0.689
 38        0.642   0.046   0.000   0.688
 39        0.642   0.045   0.000   0.688
 40        0.643   0.045   0.000   0.688
 41        0.636   0.047   0.000   0.683
 42        0.636   0.047   0.000   0.683
 43        0.636   0.047   0.000   0.683
 44        0.635   0.047   0.000   0.682
 45        0.636   0.048   0.000   0.684
 46        0.636   0.048   0.000   0.683
 47        0.635   0.048   0.000   0.683
 48        0.636   0.048   0.000   0.684
 49        0.643   0.045   0.000   0.688
 50        0.643   0.045   0.000   0.688
 51        0.643   0.045   0.000   0.689
 52        0.643   0.045   0.000   0.689
 53        0.646   0.045   0.000   0.691
 54        0.647   0.045   0.000   0.691
 55        0.647   0.044   0.000   0.691
 56        0.646   0.045   0.000   0.690
 57        0.645   0.045   0.000   0.690
 58        0.645   0.045   0.000   0.690
 59        0.645   0.045   0.000   0.690
 60        0.645   0.045   0.000   0.690
 61        0.642   0.044   0.000   0.686
 62        0.642   0.044   0.000   0.686
 63        0.642   0.044   0.000   0.686
 64        0.642   0.044   0.000   0.686
 65        0.648   0.045   0.000   0.692
 66        0.648   0.045   0.000   0.693
 67        0.647   0.044   0.000   0.692
 68        0.648   0.045   0.000   0.692
 69        0.643   0.045   0.000   0.687
 70        0.643   0.044   0.000   0.687
 71        0.643   0.045   0.000   0.688
 72        0.643   0.045   0.000   0.688
 73        0.629   0.121   0.000   0.750
 74        0.872   1.796   0.000   2.668
 75        0.873   1.797   0.000   2.670
 76        0.871   1.794   0.000   2.665
 77        0.873   1.800   0.000   2.673
 78        0.871   1.791   0.000   2.662
 79        0.869   1.786   0.000   2.655
 80        0.871   1.791   0.000   2.662
 81        0.870   1.788   0.000   2.658
 82        0.868   1.781   0.000   2.650
 83        0.869   1.783   0.000   2.652
 84        0.869   1.783   0.000   2.652
 85        0.868   1.777   0.000   2.645
 86        0.862   1.761   0.000   2.623
 87        0.862   1.763   0.000   2.625
 88        0.862   1.763   0.000   2.625
 89        0.861   1.759   0.000   2.621
 90        0.861   1.760   0.000   2.621
 91        0.862   1.763   0.000   2.625
 92        0.861   1.760   0.000   2.621
 93        0.862   1.764   0.000   2.626
 94        0.867   1.782   0.000   2.649
 95        0.868   1.785   0.000   2.653
 96        0.867   1.782   0.000   2.649
 97        0.868   1.787   0.000   2.655
 98        0.866   1.739   0.000   2.605
 99        0.866   1.738   0.000   2.605
100        0.867   1.740   0.000   2.608
101        0.866   1.738   0.000   2.604
102        0.868   1.744   0.000   2.612
103        0.868   1.743   0.000   2.611
104        0.868   1.745   0.000   2.613
105        0.868   1.742   0.000   2.610
106        0.826   1.743   0.000   2.569
107        0.826   1.743   0.000   2.569
108        0.826   1.743   0.000   2.568
109        0.826   1.745   0.000   2.571
110        0.870   1.746   0.000   2.616
111        0.869   1.749   0.000   2.618
112        0.869   1.746   0.000   2.616
113        0.870   1.749   0.000   2.619
114        0.868   1.743   0.000   2.611
115        0.868   1.746   0.000   2.614
116        0.868   1.745   0.000   2.613
117        0.868   1.744   0.000   2.612
118        0.823   1.731   0.000   2.555
119        0.824   1.733   0.000   2.557
120        0.824   1.733   0.000   2.557
121        0.823   1.731   0.000   2.555
122        0.846   1.777   0.000   2.623
123        0.846   1.777   0.000   2.623
124        0.846   1.778   0.000   2.623
125        0.846   1.777   0.000   2.623
126        0.844   1.790   0.000   2.634
127        0.844   1.790   0.000   2.634
128        0.844   1.788   0.000   2.633
129        0.844   1.789   0.000   2.633
130        0.862   1.765   0.000   2.628
131        0.863   1.766   0.000   2.629
132        0.863   1.766   0.000   2.628
133        0.863   1.766   0.000   2.628
134        0.862   1.763   0.000   2.625
135        0.862   1.764   0.000   2.626
136        0.862   1.762   0.000   2.625
137        0.863   1.765   0.000   2.628
138        0.868   1.783   0.000   2.652
139        0.867   1.783   0.000   2.651
140        0.868   1.783   0.000   2.651
141        0.868   1.785   0.000   2.653
142        0.872   1.796   0.000   2.668
143        0.871   1.794   0.000   2.664
144        0.871   1.794   0.000   2.664
145        0.872   1.794   0.000   2.667
146        0.873   1.799   0.000   2.673
147        0.873   1.800   0.000   2.673
148        0.874   1.799   0.000   2.673
149        0.874   1.800   0.000   2.674
150        0.870   1.786   0.000   2.656
151        0.870   1.787   0.000   2.658
152        0.871   1.786   0.000   2.657
153        0.870   1.786   0.000   2.656
154        0.844   1.796   0.000   2.640
155        0.844   1.797   0.000   2.641
156        0.844   1.796   0.000   2.640
157        0.844   1.797   0.000   2.640
158        0.846   1.775   0.000   2.621
159        0.846   1.775   0.000   2.621
160        0.846   1.775   0.000   2.620
161        0.846   1.775   0.000   2.621
162        1.244   2.621   0.000   3.865
163        1.243   2.620   0.000   3.863
164        1.243   2.617   0.000   3.860
165        1.246   2.621   0.000   3.868
166        1.257   2.539   0.000   3.795
167        1.256   2.543   0.000   3.798
168        1.258   2.541   0.000   3.799
169        1.257   2.537   0.000   3.794
170        1.240   2.611   0.000   3.851
171        1.240   2.602   0.000   3.841
172        1.241   2.612   0.000   3.853
173        1.241   2.604   0.000   3.845
174        1.264   2.626   0.000   3.890
175        1.265   2.627   0.000   3.892
176        1.266   2.629   0.000   3.894
177        1.265   2.625   0.000   3.890
178        1.266   2.629   0.000   3.895
179        1.267   2.629   0.000   3.895
180        1.267   2.630   0.000   3.897
181        1.266   2.627   0.000   3.892
182        1.267   2.630   0.000   3.897
183        1.267   2.630   0.000   3.897
184        1.267   2.630   0.000   3.897
185        1.267   2.632   0.000   3.899
186        1.266   2.627   0.000   3.893
187        1.267   2.629   0.000   3.895
188        1.267   2.628   0.000   3.895
189        1.266   2.627   0.000   3.894
190        1.244   2.615   0.000   3.860
191        1.237   2.626   0.000   3.863
192        1.237   2.626   0.000   3.863
193        1.238   2.610   0.000   3.848
194        1.256   2.547   0.000   3.803
195        1.256   2.561   0.000   3.818
196        1.255   2.539   0.000   3.795
197        1.256   2.549   0.000   3.805
198        1.252   2.610   0.000   3.862
199        1.249   2.624   0.000   3.872
200        1.252   2.609   0.000   3.861
201        1.250   2.604   0.000   3.855
202        1.567   3.477   0.000   5.044
------------------------------------------------
tot      172.238 269.683  73.861 515.782
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.039   0.040
  2        0.000   0.002   0.045   0.047
  3       -0.000   0.000   0.005   0.005
  4        0.000   0.001   0.018   0.019
  5        0.000   0.000   0.000   0.000
  6       -0.003   0.003   0.410   0.411
  7        0.000   0.000   0.001   0.001
  8       -0.000   0.002   0.111   0.113
  9        0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000  -0.000   0.000  -0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23       -0.000  -0.000   0.000  -0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000  -0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31       -0.000  -0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000  -0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37       -0.000   0.000   0.000  -0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000  -0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44       -0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000  -0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000   0.000   0.000  -0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000   0.000   0.000  -0.000
 56       -0.000   0.000   0.000  -0.000
 57       -0.000   0.000   0.000  -0.000
 58       -0.000   0.000   0.000   0.000
 59       -0.000   0.000   0.000  -0.000
 60       -0.000   0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000  -0.000
 66        0.000  -0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000   0.000   0.000  -0.000
 69        0.000  -0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.000   0.000  -0.000
 73       -0.002   0.002   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.002   0.000   0.002
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79        0.001   0.002   0.000   0.002
 80        0.000   0.000   0.000   0.000
 81        0.000   0.001   0.000   0.001
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.001   0.000   0.001
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.001
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000   0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100       -0.000  -0.000   0.000  -0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103       -0.000  -0.000   0.000  -0.000
104        0.000   0.000   0.000   0.000
105        0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108        0.000  -0.000   0.000  -0.000
109       -0.000   0.000   0.000   0.000
110       -0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119       -0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122       -0.000  -0.000   0.000  -0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.000   0.000  -0.000
125       -0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000   0.000   0.000   0.000
134       -0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139       -0.000   0.000   0.000   0.000
140        0.000  -0.000   0.000  -0.000
141        0.000   0.001   0.000   0.001
142       -0.000  -0.000   0.000  -0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147        0.001   0.002   0.000   0.004
148        0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000   0.000   0.000   0.000
151       -0.000  -0.001   0.000  -0.001
152       -0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.001
154       -0.000  -0.000   0.000  -0.000
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157       -0.000   0.000   0.000   0.000
158        0.000  -0.000   0.000  -0.000
159       -0.000  -0.000   0.000  -0.000
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162       -0.000  -0.000   0.000  -0.000
163        0.001   0.003   0.000   0.004
164        0.000   0.000   0.000   0.000
165        0.011   0.032   0.000   0.044
166        0.000   0.001   0.000   0.001
167        0.002  -0.000   0.000   0.002
168        0.000   0.001   0.000   0.001
169        0.002   0.000   0.000   0.003
170       -0.000  -0.000   0.000  -0.000
171        0.007   0.025   0.000   0.032
172        0.000   0.000   0.000   0.001
173        0.000   0.005   0.000   0.005
174       -0.000  -0.000   0.000  -0.000
175       -0.000  -0.000   0.000  -0.000
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179        0.000   0.000   0.000   0.000
180        0.000  -0.000   0.000  -0.000
181        0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183        0.000   0.000   0.000   0.000
184        0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000   0.000   0.000   0.000
189        0.000   0.000   0.000   0.000
190       -0.000   0.005   0.000   0.005
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193        0.000   0.002   0.000   0.003
194       -0.000  -0.000   0.000  -0.000
195        0.008   0.020   0.000   0.028
196        0.000   0.000   0.000   0.000
197        0.000   0.001   0.000   0.001
198        0.000   0.000   0.000   0.000
199        0.002   0.002   0.000   0.005
200        0.001   0.002   0.000   0.003
201        0.000   0.002   0.000   0.002
202        0.005   0.152   0.000   0.157
------------------------------------------------
tot        0.042   0.274   0.629   0.945
 

 total amount of memory used by VASP on root node   170279. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      35787. kBytes
   fftplans  :       8686. kBytes
   grid      :      26087. kBytes
   one-center:        653. kBytes
   wavefun   :      69066. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1247.991
                            User time (sec):     1244.035
                          System time (sec):        3.956
                         Elapsed time (sec):     1251.065
  
                   Maximum memory used (kb):      659136.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1005530
                          Major page faults:           10
                 Voluntary context switches:        14398
