 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.07.01  00:26:52
 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 Zn 06Sep2000                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     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 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 Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 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 Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  2       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  6       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  7       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Cu  H  C  N Cl  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: Zn Cu  H  C  N Cl  O                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.183  0.183  0.186- 130 2.03 128 2.03 108 2.04 144 2.18
   2  0.817  0.816  0.814- 129 2.03 109 2.03 131 2.04 145 2.18
   3  0.183  0.450  0.184- 120 2.03 118 2.04 112 2.04 146 2.18
   4  0.817  0.552  0.815- 119 2.04 113 2.04 121 2.04 147 2.17
   5  0.183  0.184  0.448- 114 2.02 116 2.03 126 2.04 148 2.17
   6  0.816  0.816  0.553- 115 2.02 117 2.03 127 2.04 149 2.18
   7  0.251  0.249  0.250- 138 2.21 132 2.21 134 2.22 142 2.22 136 2.25 140 2.28
   8  0.750  0.751  0.749- 135 2.15 143 2.18 139 2.20 141 2.21 133 2.23 137 2.25
   9  0.429  0.190  0.191- 124 1.94 110 1.95 122 1.95
  10  0.548  0.814  0.824- 162 1.84 123 1.98 125 1.98 111 2.17
  11  0.075  0.310  0.077-  60 1.09
  12  0.926  0.690  0.923-  61 1.09
  13  0.540  0.072  0.315-  62 1.09
  14  0.460  0.924  0.691-  63 1.09
  15  0.074  0.541  0.074-  64 1.09
  16  0.927  0.459  0.926-  65 1.09
  17  0.310  0.074  0.541-  66 1.09
  18  0.690  0.924  0.463-  67 1.09
  19  0.075  0.075  0.539-  68 1.09
  20  0.926  0.925  0.461-  69 1.09
  21  0.074  0.541  0.311-  70 1.09
  22  0.927  0.459  0.688-  71 1.09
  23  0.310  0.544  0.073-  72 1.09
  24  0.690  0.461  0.923-  73 1.09
  25  0.540  0.072  0.073-  74 1.09
  26  0.460  0.924  0.926-  75 1.09
  27  0.541  0.313  0.073-  76 1.09
  28  0.459  0.692  0.925-  77 1.09
  29  0.075  0.310  0.537-  78 1.09
  30  0.925  0.690  0.462-  79 1.09
  31  0.074  0.075  0.312-  80 1.09
  32  0.926  0.926  0.688-  81 1.09
  33  0.310  0.074  0.075-  82 1.09
  34  0.690  0.925  0.921-  83 1.09
  35  0.412  0.856  0.877- 162 0.97
  36  0.113  0.354  0.115- 108 1.36  60 1.41  40 1.42
  37  0.888  0.645  0.885- 109 1.36  61 1.41  41 1.42
  38  0.418  0.112  0.357- 110 1.36  62 1.40  42 1.42
  39  0.582  0.886  0.647- 111 1.37  63 1.41  43 1.42
  40  0.113  0.419  0.114- 112 1.37  64 1.41  36 1.42
  41  0.888  0.581  0.886- 113 1.37  65 1.41  37 1.42
  42  0.354  0.112  0.420- 114 1.36  66 1.41  38 1.42
  43  0.646  0.886  0.583- 115 1.36  67 1.40  39 1.42
  44  0.113  0.113  0.418- 116 1.36  68 1.41  56 1.42
  45  0.888  0.887  0.581- 117 1.36  69 1.41  57 1.42
  46  0.113  0.419  0.354- 118 1.37  70 1.41  54 1.42
  47  0.888  0.580  0.645- 119 1.37  71 1.41  55 1.42
  48  0.354  0.422  0.112- 120 1.36  72 1.41  52 1.42
  49  0.646  0.583  0.886- 121 1.37  73 1.41  53 1.42
  50  0.418  0.112  0.113- 122 1.36  74 1.40  58 1.42
  51  0.581  0.884  0.886- 123 1.37  75 1.40  59 1.42
  52  0.419  0.358  0.112- 124 1.36  76 1.40  48 1.42
  53  0.581  0.647  0.887- 125 1.37  77 1.41  49 1.42
  54  0.113  0.355  0.417- 126 1.36  78 1.41  46 1.42
  55  0.888  0.645  0.582- 127 1.36  79 1.41  47 1.42
  56  0.113  0.113  0.355- 128 1.37  80 1.41  44 1.42
  57  0.888  0.887  0.644- 129 1.37  81 1.41  45 1.42
  58  0.354  0.112  0.114- 130 1.36  82 1.41  50 1.42
  59  0.646  0.886  0.885- 131 1.36  83 1.40  51 1.42
  60  0.075  0.359  0.077-  11 1.09  84 1.38  36 1.41
  61  0.925  0.641  0.923-  12 1.09  85 1.38  37 1.41
  62  0.490  0.073  0.363-  13 1.09  86 1.38  38 1.40
  63  0.510  0.924  0.642-  14 1.09  87 1.38  39 1.41
  64  0.075  0.491  0.075-  15 1.09  88 1.38  40 1.41
  65  0.926  0.509  0.925-  16 1.09  89 1.38  41 1.41
  66  0.359  0.074  0.492-  17 1.09  90 1.38  42 1.41
  67  0.641  0.924  0.512-  18 1.09  91 1.38  43 1.40
  68  0.075  0.076  0.490-  19 1.09  92 1.38  44 1.41
  69  0.926  0.925  0.510-  20 1.09  93 1.38  45 1.41
  70  0.075  0.491  0.359-  21 1.09  94 1.38  46 1.41
  71  0.926  0.509  0.640-  22 1.09  95 1.38  47 1.41
  72  0.359  0.494  0.074-  23 1.09  96 1.38  48 1.41
  73  0.641  0.511  0.923-  24 1.09  97 1.38  49 1.41
  74  0.490  0.074  0.074-  25 1.09  98 1.38  50 1.40
  75  0.510  0.923  0.925-  26 1.09  99 1.38  51 1.40
  76  0.490  0.362  0.074-  27 1.09 100 1.38  52 1.40
  77  0.510  0.643  0.925-  28 1.09 101 1.38  53 1.41
  78  0.075  0.359  0.488-  29 1.09 102 1.38  54 1.41
  79  0.925  0.641  0.511-  30 1.09 103 1.38  55 1.41
  80  0.075  0.075  0.360-  31 1.09 104 1.38  56 1.41
  81  0.926  0.925  0.640-  32 1.09 105 1.38  57 1.41
  82  0.359  0.074  0.075-  33 1.09 106 1.38  58 1.41
  83  0.641  0.925  0.922-  34 1.09 107 1.38  59 1.40
  84  0.038  0.430  0.039- 151 1.38  60 1.38  88 1.43
  85  0.962  0.570  0.962- 150 1.38  61 1.38  89 1.43
  86  0.494  0.036  0.433- 152 1.38  62 1.38  90 1.43
  87  0.505  0.961  0.572-  63 1.38 153 1.38  91 1.43
  88  0.038  0.495  0.038- 150 1.38  64 1.38  84 1.43
  89  0.963  0.505  0.962- 151 1.38  65 1.38  85 1.43
  90  0.429  0.037  0.497- 153 1.38  66 1.38  86 1.43
  91  0.570  0.961  0.508-  67 1.38 152 1.38  87 1.43
  92  0.038  0.038  0.494- 155 1.38  68 1.38 104 1.43
  93  0.963  0.962  0.505- 154 1.38  69 1.38 105 1.43
  94  0.038  0.495  0.430- 157 1.38  70 1.38 102 1.43
  95  0.963  0.505  0.570- 156 1.38  71 1.38 103 1.43
  96  0.429  0.498  0.036- 159 1.38  72 1.38 100 1.43
  97  0.570  0.507  0.961- 158 1.38  73 1.38 101 1.43
  98  0.494  0.037  0.037- 160 1.38  74 1.38 106 1.43
  99  0.505  0.961  0.961- 161 1.38  75 1.38 107 1.43
 100  0.494  0.433  0.036- 158 1.38  76 1.38  96 1.43
 101  0.505  0.573  0.961- 159 1.38  77 1.38  97 1.43
 102  0.038  0.430  0.493- 156 1.38  78 1.38  94 1.43
 103  0.962  0.570  0.506- 157 1.38  79 1.38  95 1.43
 104  0.038  0.038  0.430- 154 1.38  80 1.38  92 1.43
 105  0.963  0.963  0.569- 155 1.38  81 1.38  93 1.43
 106  0.429  0.037  0.037- 161 1.38  82 1.38  98 1.43
 107  0.570  0.961  0.960- 160 1.38  83 1.38  99 1.43
 108  0.155  0.295  0.157- 132 1.33  36 1.36   1 2.04
 109  0.846  0.705  0.843- 133 1.33  37 1.36   2 2.03
 110  0.395  0.153  0.298- 134 1.34  38 1.36   9 1.95
 111  0.606  0.844  0.706- 135 1.33  39 1.37  10 2.17
 112  0.155  0.395  0.156- 132 1.34  40 1.37   3 2.04
 113  0.847  0.605  0.844- 133 1.34  41 1.37   4 2.04
 114  0.294  0.154  0.396- 134 1.34  42 1.36   5 2.02
 115  0.706  0.844  0.607- 135 1.34  43 1.36   6 2.02
 116  0.155  0.155  0.394- 136 1.33  44 1.36   5 2.03
 117  0.846  0.845  0.605- 137 1.33  45 1.36   6 2.03
 118  0.155  0.395  0.294- 138 1.34  46 1.37   3 2.04
 119  0.846  0.605  0.705- 139 1.34  47 1.37   4 2.04
 120  0.295  0.399  0.153- 140 1.34  48 1.36   3 2.03
 121  0.705  0.606  0.844- 141 1.34  49 1.37   4 2.04
 122  0.395  0.153  0.155- 142 1.34  50 1.36   9 1.95
 123  0.606  0.841  0.846- 143 1.33  51 1.37  10 1.98
 124  0.395  0.298  0.153- 140 1.34  52 1.36   9 1.94
 125  0.605  0.707  0.846- 141 1.33  53 1.37  10 1.98
 126  0.155  0.295  0.393- 138 1.33  54 1.36   5 2.04
 127  0.846  0.704  0.606- 139 1.33  55 1.36   6 2.04
 128  0.155  0.155  0.296- 136 1.34  56 1.37   1 2.03
 129  0.846  0.845  0.703- 137 1.34  57 1.37   2 2.03
 130  0.294  0.153  0.156- 142 1.34  58 1.36   1 2.03
 131  0.705  0.844  0.843- 143 1.34  59 1.36   2 2.04
 132  0.179  0.321  0.180- 108 1.33 112 1.34   7 2.21
 133  0.823  0.679  0.819- 109 1.33 113 1.34   8 2.23
 134  0.320  0.177  0.323- 110 1.34 114 1.34   7 2.22
 135  0.680  0.820  0.681- 111 1.33 115 1.34   8 2.15
 136  0.179  0.179  0.321- 116 1.33 128 1.34   7 2.25
 137  0.822  0.821  0.678- 117 1.33 129 1.34   8 2.25
 138  0.179  0.321  0.319- 126 1.33 118 1.34   7 2.21
 139  0.822  0.679  0.680- 127 1.33 119 1.34   8 2.20
 140  0.321  0.324  0.177- 124 1.34 120 1.34   7 2.28
 141  0.679  0.680  0.822- 125 1.33 121 1.34   8 2.21
 142  0.320  0.177  0.180- 122 1.34 130 1.34   7 2.22
 143  0.680  0.818  0.820- 123 1.33 131 1.34   8 2.18
 144  0.141  0.145  0.146-   1 2.18
 145  0.856  0.856  0.855-   2 2.18
 146  0.139  0.571  0.146-   3 2.18
 147  0.858  0.431  0.855-   4 2.17
 148  0.141  0.146  0.567-   5 2.17
 149  0.857  0.855  0.433-   6 2.18
 150  1.000  0.564  1.000-  88 1.38  85 1.38
 151  0.000  0.435  0.001-  89 1.38  84 1.38
 152  0.564  0.999  0.439-  86 1.38  91 1.38
 153  0.435  0.999  0.566-  90 1.38  87 1.38
 154  1.000  0.000  0.436- 104 1.38  93 1.38
 155  0.000  0.001  0.563- 105 1.38  92 1.38
 156  0.001  0.435  0.563-  95 1.38 102 1.38
 157  1.000  0.564  0.436-  94 1.38 103 1.38
 158  0.564  0.438  0.999-  97 1.38 100 1.38
 159  0.435  0.567  0.998- 101 1.38  96 1.38
 160  0.564  0.999  0.998- 107 1.38  98 1.38
 161  0.435  0.999  0.999-  99 1.38 106 1.38
 162  0.450  0.862  0.829-  35 0.97  10 1.84
 

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   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=  18578
   dimension x,y,z NGX =   168 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   336 NGYF=  336 NGZF=  336
   support grid    NGXF=   336 NGYF=  336 NGZF=  336
   ions per type =               8   2  25  72  36   6  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.61, 12.61, 12.54 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.21, 25.21, 25.07 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   165 NGY =  165 NGZ =  166
 SYSTEM =  unknown system                          
 POSCAR =  Zn Cu  H  C  N Cl  O                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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.  41.20 41.20 41.42*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # 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   0.00000   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=  -0.112E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39 63.55  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  12.00 11.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     731.0000    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 =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.46       320.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.747175  1.411957  7.595739  0.558271
  Thomas-Fermi vector in A             =   1.843169
 
 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           84
 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 :     7689.08
      direct lattice vectors                 reciprocal lattice vectors
    22.157000000  0.000000000  0.000000000     0.045132464 -0.026759462 -0.018306741
    11.300159898 19.058830900  0.000000000     0.000000000  0.052469116 -0.018306741
    11.152368999  6.352933588 18.208199811     0.000000000  0.000000000  0.054920311

  length of vectors
    22.157000000 22.157000000 22.277200000     0.055571079  0.055571079  0.054920311


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7689.08
      direct lattice vectors                 reciprocal lattice vectors
    22.157000000  0.000000000  0.000000000     0.045132464 -0.026759462 -0.018306741
    11.300159898 19.058830900  0.000000000     0.000000000  0.052469116 -0.018306741
    11.152368999  6.352933588 18.208199811     0.000000000  0.000000000  0.054920311

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.18283733  0.18341415  0.18562461
   0.81697826  0.81621637  0.81370757
   0.18271367  0.44964854  0.18395668
   0.81742304  0.55152117  0.81518108
   0.18324801  0.18358975  0.44762690
   0.81635672  0.81627248  0.55291792
   0.25135431  0.24911576  0.24992311
   0.74963572  0.75070181  0.74869840
   0.42874706  0.19027010  0.19076295
   0.54814798  0.81444786  0.82420284
   0.07492964  0.30969739  0.07720368
   0.92555652  0.68984900  0.92325766
   0.54044020  0.07195721  0.31507014
   0.46039951  0.92442207  0.69094475
   0.07397384  0.54078123  0.07430773
   0.92665958  0.45876231  0.92606299
   0.30950498  0.07422131  0.54081294
   0.68986307  0.92430793  0.46297218
   0.07469925  0.07522887  0.53880395
   0.92587348  0.92517690  0.46054470
   0.07381065  0.54094360  0.31121803
   0.92691901  0.45854542  0.68786811
   0.30960125  0.54434852  0.07307861
   0.69023990  0.46081454  0.92313629
   0.54032951  0.07238468  0.07272273
   0.45950377  0.92400972  0.92589274
   0.54072136  0.31337984  0.07285399
   0.45935308  0.69215262  0.92515845
   0.07536259  0.30969634  0.53737218
   0.92530340  0.68982970  0.46177602
   0.07407715  0.07462960  0.31153437
   0.92638832  0.92592048  0.68777804
   0.30952051  0.07381266  0.07526554
   0.69000083  0.92542511  0.92121682
   0.41213671  0.85639309  0.87691755
   0.11314161  0.35449333  0.11493613
   0.88777509  0.64506650  0.88508036
   0.41834562  0.11154597  0.35710340
   0.58207932  0.88587273  0.64711230
   0.11306791  0.41886461  0.11413155
   0.88791467  0.58067541  0.88584045
   0.35395802  0.11199058  0.42038697
   0.64604100  0.88599316  0.58339760
   0.11302195  0.11340339  0.41835382
   0.88783121  0.88670144  0.58099099
   0.11317373  0.41900763  0.35377742
   0.88792420  0.58047683  0.64536803
   0.35401030  0.42239624  0.11180842
   0.64569961  0.58265981  0.88586242
   0.41824708  0.11166074  0.11301502
   0.58146522  0.88448251  0.88637593
   0.41864915  0.35778062  0.11172000
   0.58132154  0.64741664  0.88698170
   0.11337539  0.35463229  0.41699839
   0.88772626  0.64488162  0.58214212
   0.11288431  0.11326459  0.35491153
   0.88789082  0.88692669  0.64444152
   0.35384767  0.11188539  0.11364440
   0.64559393  0.88585810  0.88452841
   0.07519349  0.35884051  0.07704935
   0.92533590  0.64072029  0.92334828
   0.48995496  0.07330107  0.36263991
   0.50997381  0.92408089  0.64231720
   0.07478040  0.49064749  0.07539076
   0.92585210  0.50891670  0.92493218
   0.35855942  0.07425828  0.49169001
   0.64108689  0.92391882  0.51235817
   0.07510300  0.07554250  0.48951846
   0.92551625  0.92481059  0.50983239
   0.07476657  0.49077013  0.35921124
   0.92601000  0.50874203  0.63990620
   0.35866390  0.49403501  0.07366681
   0.64110582  0.51106749  0.92325711
   0.48990599  0.07354081  0.07415285
   0.50971294  0.92297091  0.92479378
   0.49025141  0.36218450  0.07368988
   0.50963849  0.64315258  0.92467735
   0.07548603  0.35888911  0.48837173
   0.92526688  0.64063094  0.51076768
   0.07477278  0.07522611  0.35980987
   0.92574844  0.92522390  0.63952725
   0.35853733  0.07405139  0.07538362
   0.64093530  0.92452421  0.92186379
   0.03787301  0.42953417  0.03897585
   0.96243932  0.57002817  0.96165959
   0.49416850  0.03634682  0.43277205
   0.50546928  0.96130472  0.57225152
   0.03763389  0.49451778  0.03820586
   0.96270232  0.50504824  0.96241694
   0.42928737  0.03675079  0.49661197
   0.57013916  0.96111673  0.50830670
   0.03783112  0.03823335  0.49389891
   0.96254538  0.96237496  0.50543712
   0.03766000  0.49456606  0.42956361
   0.96283588  0.50496267  0.56954505
   0.42941132  0.49773499  0.03636164
   0.57037021  0.50745925  0.96088522
   0.49417617  0.03655121  0.03663295
   0.50534231  0.96106051  0.96134490
   0.49444778  0.43263775  0.03632814
   0.50536431  0.57266134  0.96128888
   0.03804973  0.42955537  0.49325195
   0.96243936  0.56997700  0.50587099
   0.03766460  0.03808047  0.42993377
   0.96268500  0.96255590  0.56939676
   0.42929670  0.03680880  0.03728155
   0.57018272  0.96138624  0.96024649
   0.15496478  0.29491809  0.15692216
   0.84641202  0.70460531  0.84258027
   0.39483043  0.15292140  0.29757857
   0.60617941  0.84418151  0.70638504
   0.15498134  0.39478440  0.15568096
   0.84653109  0.60477357  0.84374294
   0.29443128  0.15365823  0.39612153
   0.70591046  0.84443582  0.60698422
   0.15470027  0.15490972  0.39429214
   0.84640539  0.84493686  0.60505927
   0.15509242  0.39493040  0.29446843
   0.84632937  0.60456053  0.70466549
   0.29463841  0.39866325  0.15338968
   0.70530029  0.60607710  0.84438770
   0.39469199  0.15313723  0.15469129
   0.60586641  0.84142142  0.84579531
   0.39542560  0.29811487  0.15311179
   0.60539480  0.70670094  0.84648236
   0.15525265  0.29506460  0.39271208
   0.84618738  0.70442634  0.60645644
   0.15450992  0.15471239  0.29585901
   0.84642667  0.84529090  0.70348031
   0.29429605  0.15346686  0.15576444
   0.70535302  0.84415002  0.84258357
   0.17929046  0.32057113  0.18044563
   0.82250960  0.67894196  0.81868005
   0.32040278  0.17747471  0.32254699
   0.67996136  0.82034609  0.68071584
   0.17878141  0.17885226  0.32099110
   0.82237957  0.82097195  0.67831253
   0.17949983  0.32069921  0.31943795
   0.82215321  0.67876909  0.67967730
   0.32102379  0.32419153  0.17733988
   0.67938629  0.68033779  0.82171440
   0.32032514  0.17745902  0.17951528
   0.67983060  0.81838637  0.82033480
   0.14134918  0.14496517  0.14576784
   0.85561025  0.85601869  0.85504664
   0.13852839  0.57051880  0.14568052
   0.85841445  0.43066465  0.85517899
   0.14115114  0.14569477  0.56702750
   0.85715487  0.85490554  0.43343439
   0.99970497  0.56426944  0.99969630
   0.00031921  0.43530539  0.00121648
   0.56401947  0.99869813  0.43896432
   0.43533751  0.99936062  0.56580552
   0.99987954  0.00029400  0.43623258
   0.00020204  0.00061085  0.56310015
   0.00053754  0.43525743  0.56268056
   0.99960850  0.56427976  0.43643579
   0.56442212  0.43784219  0.99856384
   0.43542492  0.56743582  0.99849410
   0.56415710  0.99906770  0.99799212
   0.43538910  0.99928142  0.99923827
   0.45042127  0.86161535  0.82875079
 
 position of ions in cartesian coordinates  (Angst):
   8.19389000  4.67492000  3.37989000
  36.39993000 20.72556000 14.81615000
  11.18104000  9.73844000  3.34952000
  33.43512000 15.69014000 14.84298000
  11.12692000  6.34275000  8.15048000
  33.47837000 19.06985000 10.06764000
  11.17154000  6.33560000  4.55065000
  33.44249000 19.06393000 13.63245000
  13.77729000  4.83823000  3.47345000
  30.54052000 20.75853000 15.00725000
   6.02085000  6.39294000  1.40574000
  38.59947000 19.01311000 16.81086000
  16.30144000  3.37304000  5.73686000
  28.35286000 22.00793000 12.58086000
   8.57866000 10.77873000  1.35301000
  36.04388000 14.62669000 16.86194000
  13.72776000  4.85032000  9.84723000
  30.89336000 20.55746000  8.42989000
   8.51415000  4.85676000  9.81065000
  36.10539000 20.55860000  8.38569000
  11.21899000 12.28690000  5.66672000
  33.39074000 13.10932000 12.52484000
  13.82606000 10.83891000  1.33063000
  30.79608000 14.64721000 16.80865000
  13.60107000  1.84157000  1.32415000
  30.94858000 23.49268000 16.85884000
  16.33450000  6.43549000  1.32654000
  28.31703000 19.06909000 16.84547000
  11.16240000  9.31634000  9.78458000
  33.44703000 16.08098000  8.40811000
   5.95900000  3.40151000  5.67248000
  38.65939000 22.01637000 12.52320000
   8.53153000  1.88494000  1.37045000
  36.01955000 23.48995000 16.77370000
  28.58880000 21.89285000 15.96709000
   7.79452000  7.48641000  2.09278000
  36.83053000 17.91707000 16.11572000
  14.51232000  4.39459000  6.50221000
  30.12447000 20.99476000 11.78275000
   8.51132000  8.70814000  2.07813000
  36.11447000 16.69468000 16.12956000
  13.79647000  4.80510000  7.65449000
  30.83246000 20.59228000 10.62262000
   8.45134000  4.81911000  7.61747000
  36.17097000 20.59049000 10.57880000
  11.18790000 10.23332000  6.44165000
  33.43060000 15.16319000 11.75099000
  13.86388000  8.76069000  2.03583000
  30.77038000 16.73264000 16.12996000
  11.78927000  2.84610000  2.05780000
  32.76351000 22.48829000 16.13931000
  14.56493000  7.52863000  2.03422000
  30.08820000 17.97394000 16.15034000
  11.16998000  9.40804000  7.59279000
  33.44888000 15.98900000 10.59976000
   7.73919000  4.41342000  6.46230000
  36.88246000 20.99788000 11.73412000
  10.37193000  2.85438000  2.06926000
  34.17935000 22.50277000 16.10567000
   6.58030000  7.32857000  1.40293000
  38.04043000 18.07735000 16.81251000
  15.72854000  3.70086000  6.60302000
  28.90511000 21.69250000 11.69544000
   8.04209000  9.83012000  1.37273000
  36.58013000 15.57539000 16.84135000
  14.26724000  4.53895000  8.95279000
  30.35900000 20.86379000  9.32912000
   7.97699000  4.54963000  8.91325000
  36.64301000 20.86474000  9.28313000
  11.20844000 11.63555000  6.54059000
  33.40294000 13.76131000 11.65154000
  14.35115000  9.88373000  1.34134000
  30.27663000 15.60574000 16.81085000
  12.51285000  1.87269000  1.35019000
  32.03707000 23.46590000 16.83883000
  15.77706000  7.37096000  1.34176000
  28.87213000 18.13215000 16.83671000
  11.17455000  9.94260000  8.89237000
  33.43664000 15.45455000  9.30016000
   6.51954000  3.71957000  6.55149000
  38.09923000 21.69656000 11.64464000
   9.62161000  1.89024000  1.37260000
  34.92944000 23.47689000 16.78548000
   6.12763000  8.43403000  0.70968000
  38.49096000 16.97343000 17.51009000
  16.18645000  3.44210000  7.88000000
  28.44454000 21.95682000 10.41967000
   6.84807000  9.66765000  0.69566000
  37.77095000 15.73980000 17.52388000
  15.46541000  3.85537000  9.04241000
  29.16217000 21.54700000  9.25535000
   6.77841000  3.86639000  8.99301000
  37.83893000 21.55275000  9.20310000
  11.21376000 12.15484000  7.82158000
  33.39149000 13.24228000 10.37039000
  15.54447000  9.71725000  0.66208000
  29.08821000 15.77602000 17.49599000
  11.77104000  0.92935000  0.66702000
  32.77828000 24.42405000 17.50436000
  16.24950000  8.47636000  0.66147000
  28.38917000 17.02126000 17.50334000
  11.19804000 11.32042000  8.98123000
  33.40726000 14.07686000  9.21100000
   6.05963000  3.45711000  7.82832000
  38.55737000 21.96253000 10.36769000
  10.34365000  0.93838000  0.67883000
  34.20638000 24.42328000 17.48436000
   8.51623000  6.61771000  2.85727000
  36.11287000 18.78181000 15.34187000
  13.79500000  4.80500000  5.41837000
  30.84837000 20.57673000 12.86200000
   9.63126000  8.51316000  2.83467000
  35.00036000 16.88652000 15.36304000
  12.67777000  5.44508000  7.21266000
  31.95243000 19.95009000 11.05209000
   9.57549000  5.45731000  7.17935000
  35.04957000 19.94741000 11.01704000
  11.18318000  9.39765000  5.36174000
  33.44244000 15.99891000 12.83069000
  12.74392000  8.57253000  2.79295000
  31.89303000 16.91546000 15.37478000
  12.20084000  3.90136000  2.81665000
  32.36500000 21.40979000 15.40041000
  13.83775000  6.65443000  2.78789000
  30.83985000 18.84654000 15.41292000
  11.15388000  8.11846000  7.15058000
  33.47253000 17.27832000 11.04248000
   8.47128000  4.82821000  5.38706000
  36.15167000 20.57942000 12.80911000
   9.99206000  3.91446000  2.83619000
  34.56434000 21.44139000 15.34193000
   9.60744000  7.25607000  3.28559000
  35.02672000 18.14086000 14.90669000
  12.70182000  5.43158000  5.87300000
  31.92754000 19.95938000 12.39461000
   9.56213000  5.44795000  5.84467000
  35.06337000 19.95604000 12.35085000
  11.16362000  8.14152000  5.81639000
  33.46666000 17.25449000 12.37570000
  12.75410000  7.30534000  3.22904000
  31.90515000 18.18674000 14.96194000
  11.10478000  4.52261000  3.26865000
  33.45958000 20.80902000 14.93682000
   6.39566000  3.68892000  2.65417000
  38.16670000 21.74677000 15.56886000
  11.14101000 11.79892000  2.65258000
  33.42374000 13.64086000 15.57127000
  11.09756000  6.37906000 10.32455000
  33.48637000 19.04708000  7.89206000
  39.67578000 17.10532000 18.20267000
   4.93966000  8.30414000  0.02215000
  28.67792000 21.82273000  7.99275000
  27.24878000 22.64117000 10.30230000
  27.02268000  2.77696000  7.94301000
   6.29128000  3.58898000 10.25304000
  11.20561000 11.87017000 10.24540000
  33.39207000 13.52716000  7.94671000
  28.58994000 14.68857000 18.18205000
  27.19540000 17.15803000 18.18078000
  34.91963000 25.38124000 18.17164000
  32.08283000 25.39323000 18.19433000
  28.95891000 21.68638000 15.09006000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  103526

 maximum and minimum number of plane-waves per node :     10356    10346

 maximum number of plane-waves:    103526
 maximum index in each direction: 
   IXMAX=   41   IYMAX=   41   IZMAX=   41
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 154
 NGY is ok and might be reduce to 154
 NGZ is ok and might be reduce to 166

 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   230087. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37260. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        264. kBytes
   wavefun   :      45012. kBytes
 
     INWAV:  cpu time    5.6611: real time    5.6622
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 83   NGY = 83   NGZ = 83
  (NGX  =336   NGY  =336   NGZ  =336)
  gives a total of 571787 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          435 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.090
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0091: real time    0.0091


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


    POTLOK:  cpu time    1.4472: real time    1.4488
    SETDIJ:  cpu time    0.0352: real time    0.0353
    TRIAL :  cpu time   11.7273: real time   11.7839
    CORREC:  cpu time    5.7506: real time    5.7544
    CHARGE:  cpu time    1.6884: real time    1.6889
    --------------------------------------------
      LOOP:  cpu time   20.6693: real time   20.7321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145784E+04  (-0.2824409E+03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.6227202 magnetization      -0.6160435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112134.40156304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.92360244
  PAW double counting   =     73376.27260582   -75147.46077585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8764.79283092
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1145.78416612 eV

  energy without entropy =    -1145.78416612  energy(sigma->0) =    -1145.78416612


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




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


    POTLOK:  cpu time    1.4418: real time    1.4422
    SETDIJ:  cpu time    0.0359: real time    0.0359
    TRIAL :  cpu time   11.7439: real time   11.7469
    CORREC:  cpu time    5.9074: real time    5.9155
    CHARGE:  cpu time    1.6854: real time    1.6859
    --------------------------------------------
      LOOP:  cpu time   20.8154: real time   20.8276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2989476E+01  (-0.7588601E+01)
 number of electron     731.0000028 magnetization      -1.0000000
 augmentation part       96.7006299 magnetization      -0.6089643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112168.07886195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2830.33410240
  PAW double counting   =     73394.07524818   -75175.17368653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8718.62965991
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1142.79469007 eV

  energy without entropy =    -1142.79469007  energy(sigma->0) =    -1142.79469007


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




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


    POTLOK:  cpu time    1.4321: real time    1.4324
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time   11.7195: real time   11.7219
    CORREC:  cpu time    5.7944: real time    5.7956
    CHARGE:  cpu time    1.6810: real time    1.6819
    --------------------------------------------
      LOOP:  cpu time   20.6627: real time   20.6674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9167464E+01  (-0.6587543E+00)
 number of electron     731.0000028 magnetization      -1.0000000
 augmentation part       96.6503733 magnetization      -0.6068971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112182.75814288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2830.61816831
  PAW double counting   =     73397.51222387   -75178.12270295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8713.88986865
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.96215455 eV

  energy without entropy =    -1151.96215455  energy(sigma->0) =    -1151.96215455


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




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


    POTLOK:  cpu time    1.4323: real time    1.4334
    SETDIJ:  cpu time    0.0350: real time    0.0354
    TRIAL :  cpu time   11.7608: real time   11.7772
    CORREC:  cpu time    5.8059: real time    5.8100
    CHARGE:  cpu time    1.6741: real time    1.6761
    --------------------------------------------
      LOOP:  cpu time   20.7092: real time   20.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9709247E+00  (-0.1334285E+00)
 number of electron     731.0000028 magnetization      -1.0000000
 augmentation part       96.6178312 magnetization      -0.6063073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112176.49784081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2830.38126085
  PAW double counting   =     73394.56380766   -75172.69395858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8723.36451616
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1152.93307928 eV

  energy without entropy =    -1152.93307928  energy(sigma->0) =    -1152.93307928


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




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


    POTLOK:  cpu time    1.4616: real time    1.4646
    SETDIJ:  cpu time    0.0350: real time    0.0350
    TRIAL :  cpu time   11.8124: real time   11.8248
    CORREC:  cpu time    5.8245: real time    5.8285
    CHARGE:  cpu time    1.6699: real time    1.6705
    --------------------------------------------
      LOOP:  cpu time   20.8044: real time   20.8242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2351772E+00  (-0.6061169E-01)
 number of electron     731.0000028 magnetization      -1.0000000
 augmentation part       96.5998100 magnetization      -0.6057387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112171.92759695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2830.22937632
  PAW double counting   =     73392.20997909   -75168.88654493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8729.47163773
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.16825645 eV

  energy without entropy =    -1153.16825645  energy(sigma->0) =    -1153.16825645


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




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


    POTLOK:  cpu time    1.4480: real time    1.4488
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time   11.8992: real time   11.9042
    CORREC:  cpu time    5.7729: real time    5.7754
    CHARGE:  cpu time    1.6740: real time    1.6746
    --------------------------------------------
      LOOP:  cpu time   20.8307: real time   20.8393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1112417E+00  (-0.4248364E-01)
 number of electron     731.0000028 magnetization      -1.0000000
 augmentation part       96.5855180 magnetization      -0.6051561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112169.33352240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2830.14556301
  PAW double counting   =     73390.87639176   -75166.75691622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8732.88918207
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.27949817 eV

  energy without entropy =    -1153.27949817  energy(sigma->0) =    -1153.27949817


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




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


    POTLOK:  cpu time    1.4473: real time    1.4789
    SETDIJ:  cpu time    0.0384: real time    0.0384
    TRIAL :  cpu time   11.7524: real time   11.7546
    CORREC:  cpu time    5.8734: real time    5.8758
    CHARGE:  cpu time    1.7342: real time    1.7348
    --------------------------------------------
      LOOP:  cpu time   20.8464: real time   20.8833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7896873E-01  (-0.2530900E+00)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.4889700 magnetization      -0.5999142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112167.23492887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2830.07917171
  PAW double counting   =     73389.79139721   -75165.04508334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8735.62719135
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.35846690 eV

  energy without entropy =    -1153.35846690  energy(sigma->0) =    -1153.35846690


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




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


    POTLOK:  cpu time    1.5044: real time    1.5049
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.7110: real time   11.7289
    CORREC:  cpu time    5.7459: real time    5.7483
    CHARGE:  cpu time    1.6755: real time    1.6771
    --------------------------------------------
      LOOP:  cpu time   20.6727: real time   20.6951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2688152E+00  (-0.4334448E-01)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.4999217 magnetization      -0.5966043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.74795043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.63149555
  PAW double counting   =     73382.25130541   -75153.38153196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8754.05876844
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.62728212 eV

  energy without entropy =    -1153.62728212  energy(sigma->0) =    -1153.62728212


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




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


    POTLOK:  cpu time    1.4335: real time    1.4339
    SETDIJ:  cpu time    0.0348: real time    0.0348
    TRIAL :  cpu time   11.8572: real time   11.8620
    CORREC:  cpu time    5.7749: real time    5.7775
    CHARGE:  cpu time    1.6762: real time    1.6820
    --------------------------------------------
      LOOP:  cpu time   20.7775: real time   20.7911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7150764E-01  (-0.4256472E-01)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5382891 magnetization      -0.5917308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.18976110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.70443370
  PAW double counting   =     73382.84667543   -75154.35547280
  entropy T*S    EENTRO =        -0.00000193
  eigenvalues    EBANDS =     -8753.38283273
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.69878976 eV

  energy without entropy =    -1153.69878783  energy(sigma->0) =    -1153.69878880


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




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


    POTLOK:  cpu time    1.4344: real time    1.4347
    SETDIJ:  cpu time    0.0357: real time    0.0357
    TRIAL :  cpu time   11.7114: real time   11.7137
    CORREC:  cpu time    5.8075: real time    5.8097
    CHARGE:  cpu time    1.6821: real time    1.6825
    --------------------------------------------
      LOOP:  cpu time   20.6718: real time   20.6771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4257037E-01  (-0.6651811E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5382305 magnetization      -0.5917119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.38115142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89673260
  PAW double counting   =     73384.92418640   -75157.97378894
  entropy T*S    EENTRO =        -0.00000224
  eigenvalues    EBANDS =     -8747.88550458
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74136013 eV

  energy without entropy =    -1153.74135788  energy(sigma->0) =    -1153.74135901


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




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


    POTLOK:  cpu time    1.4348: real time    1.4354
    SETDIJ:  cpu time    0.0360: real time    0.0360
    TRIAL :  cpu time   11.8309: real time   11.8613
    CORREC:  cpu time    5.7707: real time    5.7737
    CHARGE:  cpu time    1.6871: real time    1.6876
    --------------------------------------------
      LOOP:  cpu time   20.7606: real time   20.7948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328382E-03  (-0.5832725E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5381262 magnetization      -0.5917015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.37038288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89639983
  PAW double counting   =     73384.91432171   -75157.96151116
  entropy T*S    EENTRO =        -0.00000242
  eigenvalues    EBANDS =     -8747.89848597
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74149297 eV

  energy without entropy =    -1153.74149054  energy(sigma->0) =    -1153.74149175


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




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


    POTLOK:  cpu time    1.4648: real time    1.4654
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time   11.8644: real time   11.8705
    CORREC:  cpu time    5.7691: real time    5.7774
    CHARGE:  cpu time    1.7132: real time    1.7146
    --------------------------------------------
      LOOP:  cpu time   20.8476: real time   20.8640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157523E-03  (-0.5322138E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5380311 magnetization      -0.5916920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.35509493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89584110
  PAW double counting   =     73384.90258392   -75157.94551988
  entropy T*S    EENTRO =        -0.00000260
  eigenvalues    EBANDS =     -8747.91758425
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74160872 eV

  energy without entropy =    -1153.74160612  energy(sigma->0) =    -1153.74160742


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




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


    POTLOK:  cpu time    1.4346: real time    1.4359
    SETDIJ:  cpu time    0.0347: real time    0.0347
    TRIAL :  cpu time   11.8086: real time   11.8138
    CORREC:  cpu time    5.8420: real time    5.8447
    CHARGE:  cpu time    1.6821: real time    1.6826
    --------------------------------------------
      LOOP:  cpu time   20.8027: real time   20.8126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056634E-03  (-0.4847417E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5379445 magnetization      -0.5916833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.34108461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89533074
  PAW double counting   =     73384.89187222   -75157.93092473
  entropy T*S    EENTRO =        -0.00000277
  eigenvalues    EBANDS =     -8747.93507315
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74171438 eV

  energy without entropy =    -1153.74171161  energy(sigma->0) =    -1153.74171300


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




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


    POTLOK:  cpu time    1.4341: real time    1.4345
    SETDIJ:  cpu time    0.0439: real time    0.0439
    TRIAL :  cpu time   11.8276: real time   11.8355
    CORREC:  cpu time    5.7818: real time    5.7833
    CHARGE:  cpu time    1.6765: real time    1.6770
    --------------------------------------------
      LOOP:  cpu time   20.7647: real time   20.7750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9627533E-04  (-0.4414752E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5378656 magnetization      -0.5916755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.32827648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89486563
  PAW double counting   =     73384.88211918   -75157.91763377
  entropy T*S    EENTRO =        -0.00000293
  eigenvalues    EBANDS =     -8747.95105019
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74181066 eV

  energy without entropy =    -1153.74180773  energy(sigma->0) =    -1153.74180919


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




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


    POTLOK:  cpu time    1.4494: real time    1.4507
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time   11.9597: real time   12.0089
    CORREC:  cpu time    5.8518: real time    5.8591
    CHARGE:  cpu time    1.6890: real time    1.6899
    --------------------------------------------
      LOOP:  cpu time   20.9860: real time   21.0447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8771144E-04  (-0.4039028E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5377932 magnetization      -0.5916689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.31657160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89444175
  PAW double counting   =     73384.87323875   -75157.90552988
  entropy T*S    EENTRO =        -0.00000309
  eigenvalues    EBANDS =     -8747.96564220
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74189837 eV

  energy without entropy =    -1153.74189528  energy(sigma->0) =    -1153.74189682


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




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


    POTLOK:  cpu time    1.4339: real time    1.4344
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.7402: real time   11.7541
    CORREC:  cpu time    5.7969: real time    5.7989
    CHARGE:  cpu time    1.6785: real time    1.6790
    --------------------------------------------
      LOOP:  cpu time   20.6861: real time   20.7030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8026448E-04  (-0.3675007E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5377274 magnetization      -0.5916630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.30582512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89405298
  PAW double counting   =     73384.86510726   -75157.89444259
  entropy T*S    EENTRO =        -0.00000323
  eigenvalues    EBANDS =     -8747.97903581
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74197863 eV

  energy without entropy =    -1153.74197540  energy(sigma->0) =    -1153.74197702


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




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


    POTLOK:  cpu time    1.4320: real time    1.4351
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time   11.9022: real time   11.9413
    CORREC:  cpu time    5.7741: real time    5.7757
    CHARGE:  cpu time    1.6771: real time    1.6819
    --------------------------------------------
      LOOP:  cpu time   20.8214: real time   20.8698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7303751E-04  (-0.3358156E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5376672 magnetization      -0.5916578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.29601923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89369907
  PAW double counting   =     73384.85770670   -75157.88435178
  entropy T*S    EENTRO =        -0.00000337
  eigenvalues    EBANDS =     -8747.99125094
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74205167 eV

  energy without entropy =    -1153.74204830  energy(sigma->0) =    -1153.74204998


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




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


    POTLOK:  cpu time    1.4322: real time    1.4325
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.7861: real time   11.7944
    CORREC:  cpu time    5.7862: real time    5.7907
    CHARGE:  cpu time    1.6715: real time    1.6720
    --------------------------------------------
      LOOP:  cpu time   20.7118: real time   20.7254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6670372E-04  (-0.3117077E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5376110 magnetization      -0.5916538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.28702965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89337519
  PAW double counting   =     73384.85093426   -75157.87511776
  entropy T*S    EENTRO =        -0.00000351
  eigenvalues    EBANDS =     -8748.00244479
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74211837 eV

  energy without entropy =    -1153.74211487  energy(sigma->0) =    -1153.74211662


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




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


    POTLOK:  cpu time    1.4335: real time    1.4339
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.9061: real time   11.9114
    CORREC:  cpu time    5.7597: real time    5.7612
    CHARGE:  cpu time    1.6812: real time    1.6818
    --------------------------------------------
      LOOP:  cpu time   20.8167: real time   20.8246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6195794E-04  (-0.2872590E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5375592 magnetization      -0.5916501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.27861663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89307286
  PAW double counting   =     73384.84460532   -75157.86649102
  entropy T*S    EENTRO =        -0.00000363
  eigenvalues    EBANDS =     -8748.01291510
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74218033 eV

  energy without entropy =    -1153.74217670  energy(sigma->0) =    -1153.74217852


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




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


    POTLOK:  cpu time    1.5078: real time    1.5118
    SETDIJ:  cpu time    0.0337: real time    0.0372
    TRIAL :  cpu time   11.7677: real time   11.7776
    CORREC:  cpu time    5.8778: real time    5.8809
    CHARGE:  cpu time    1.7046: real time    1.7055
    --------------------------------------------
      LOOP:  cpu time   20.8925: real time   20.9139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5714484E-04  (-0.2679650E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5375110 magnetization      -0.5916467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.27085128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89279426
  PAW double counting   =     73384.83877503   -75157.85854375
  entropy T*S    EENTRO =        -0.00000375
  eigenvalues    EBANDS =     -8748.02257585
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74223748 eV

  energy without entropy =    -1153.74223372  energy(sigma->0) =    -1153.74223560


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




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


    POTLOK:  cpu time    1.6236: real time    1.6240
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time   11.7439: real time   11.7514
    CORREC:  cpu time    5.7700: real time    5.7733
    CHARGE:  cpu time    1.6815: real time    1.6827
    --------------------------------------------
      LOOP:  cpu time   20.8554: real time   20.8678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5333784E-04  (-0.2549469E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5374651 magnetization      -0.5916433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.26360055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89253457
  PAW double counting   =     73384.83334241   -75157.85113759
  entropy T*S    EENTRO =        -0.00000387
  eigenvalues    EBANDS =     -8748.03159364
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74229081 eV

  energy without entropy =    -1153.74228694  energy(sigma->0) =    -1153.74228888


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




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


    POTLOK:  cpu time    1.4344: real time    1.4350
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.9266: real time   11.9305
    CORREC:  cpu time    5.8275: real time    5.8445
    CHARGE:  cpu time    1.6722: real time    1.6829
    --------------------------------------------
      LOOP:  cpu time   20.8966: real time   20.9289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5077322E-04  (-0.2490618E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5374203 magnetization      -0.5916400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.25669604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89228766
  PAW double counting   =     73384.82817969   -75157.84409832
  entropy T*S    EENTRO =        -0.00000399
  eigenvalues    EBANDS =     -8748.04017845
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74234159 eV

  energy without entropy =    -1153.74233759  energy(sigma->0) =    -1153.74233959


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




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


    POTLOK:  cpu time    1.4669: real time    1.4675
    SETDIJ:  cpu time    0.0361: real time    0.0361
    TRIAL :  cpu time   11.7620: real time   11.7666
    CORREC:  cpu time    5.8680: real time    5.8697
    CHARGE:  cpu time    1.6717: real time    1.6720
    --------------------------------------------
      LOOP:  cpu time   20.8055: real time   20.8128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4962943E-04  (-0.2512507E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5373752 magnetization      -0.5916365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.24994541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89204661
  PAW double counting   =     73384.82314134   -75157.83722763
  entropy T*S    EENTRO =        -0.00000412
  eigenvalues    EBANDS =     -8748.04856987
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74239122 eV

  energy without entropy =    -1153.74238710  energy(sigma->0) =    -1153.74238916


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




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


    POTLOK:  cpu time    1.4332: real time    1.4339
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time   11.7649: real time   11.7731
    CORREC:  cpu time    5.7854: real time    5.7871
    CHARGE:  cpu time    1.6783: real time    1.6786
    --------------------------------------------
      LOOP:  cpu time   20.6983: real time   20.7090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5009399E-04  (-0.2628495E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5373279 magnetization      -0.5916329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.24312911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89180353
  PAW double counting   =     73384.81806210   -75157.83030054
  entropy T*S    EENTRO =        -0.00000425
  eigenvalues    EBANDS =     -8748.05704092
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74244131 eV

  energy without entropy =    -1153.74243706  energy(sigma->0) =    -1153.74243918


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




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


    POTLOK:  cpu time    1.5093: real time    1.5105
    SETDIJ:  cpu time    0.0361: real time    0.0361
    TRIAL :  cpu time   11.8062: real time   11.8084
    CORREC:  cpu time    5.7079: real time    5.7755
    CHARGE:  cpu time    1.6811: real time    1.6814
    --------------------------------------------
      LOOP:  cpu time   20.7417: real time   20.8128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5243706E-04  (-0.2854664E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5372767 magnetization      -0.5916288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.23598995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89154925
  PAW double counting   =     73384.81274921   -75157.82305453
  entropy T*S    EENTRO =        -0.00000440
  eigenvalues    EBANDS =     -8748.06591123
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74249375 eV

  energy without entropy =    -1153.74248935  energy(sigma->0) =    -1153.74249155


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




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


    POTLOK:  cpu time    1.4353: real time    1.4360
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.8127: real time   11.8151
    CORREC:  cpu time    5.8774: real time    5.8786
    CHARGE:  cpu time    1.6817: real time    1.6824
    --------------------------------------------
      LOOP:  cpu time   20.8436: real time   20.8484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5698010E-04  (-0.3223196E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5372188 magnetization      -0.5916241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.22823104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89127318
  PAW double counting   =     73384.80699107   -75157.81519765
  entropy T*S    EENTRO =        -0.00000458
  eigenvalues    EBANDS =     -8748.07554963
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74255073 eV

  energy without entropy =    -1153.74254615  energy(sigma->0) =    -1153.74254844


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




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


    POTLOK:  cpu time    1.4348: real time    1.4351
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.7626: real time   11.7694
    CORREC:  cpu time    5.7683: real time    5.7695
    CHARGE:  cpu time    1.6784: real time    1.6792
    --------------------------------------------
      LOOP:  cpu time   20.6801: real time   20.6892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6436949E-04  (-0.3784738E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5371508 magnetization      -0.5916182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.21946592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89096154
  PAW double counting   =     73384.80049102   -75157.80632820
  entropy T*S    EENTRO =        -0.00000479
  eigenvalues    EBANDS =     -8748.08643671
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74261510 eV

  energy without entropy =    -1153.74261031  energy(sigma->0) =    -1153.74261270


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




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


    POTLOK:  cpu time    1.4358: real time    1.4361
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.8771: real time   11.8792
    CORREC:  cpu time    5.8539: real time    5.8591
    CHARGE:  cpu time    1.6694: real time    1.6697
    --------------------------------------------
      LOOP:  cpu time   20.8721: real time   20.8799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7561652E-04  (-0.4641045E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5370670 magnetization      -0.5916098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.20916787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89059536
  PAW double counting   =     73384.79285357   -75157.79590649
  entropy T*S    EENTRO =        -0.00000506
  eigenvalues    EBANDS =     -8748.09922824
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74269071 eV

  energy without entropy =    -1153.74268565  energy(sigma->0) =    -1153.74268818


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




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


    POTLOK:  cpu time    1.4316: real time    1.4319
    SETDIJ:  cpu time    0.0350: real time    0.0350
    TRIAL :  cpu time   11.7560: real time   11.7586
    CORREC:  cpu time    5.7693: real time    5.7710
    CHARGE:  cpu time    1.6707: real time    1.6757
    --------------------------------------------
      LOOP:  cpu time   20.6634: real time   20.6730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9275781E-04  (-0.5870670E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5369604 magnetization      -0.5915994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.19652771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.89014445
  PAW double counting   =     73384.78345738   -75157.78308183
  entropy T*S    EENTRO =        -0.00000542
  eigenvalues    EBANDS =     -8748.11493845
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74278347 eV

  energy without entropy =    -1153.74277805  energy(sigma->0) =    -1153.74278076


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




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


    POTLOK:  cpu time    1.4475: real time    1.4478
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time   11.7542: real time   11.7632
    CORREC:  cpu time    5.7835: real time    5.7851
    CHARGE:  cpu time    1.6828: real time    1.6833
    --------------------------------------------
      LOOP:  cpu time   20.7058: real time   20.7172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1173773E-03  (-0.7460323E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5368253 magnetization      -0.5915861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.18045976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.88957117
  PAW double counting   =     73384.77149608   -75157.76676094
  entropy T*S    EENTRO =        -0.00000592
  eigenvalues    EBANDS =     -8748.13490973
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74290085 eV

  energy without entropy =    -1153.74289493  energy(sigma->0) =    -1153.74289789


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




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


    POTLOK:  cpu time    1.4387: real time    1.4391
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.8645: real time   11.8726
    CORREC:  cpu time    5.8635: real time    5.8648
    CHARGE:  cpu time    1.6820: real time    1.6826
    --------------------------------------------
      LOOP:  cpu time   20.8848: real time   20.8954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1492307E-03  (-0.9635283E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5366517 magnetization      -0.5915691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.16005382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.88884473
  PAW double counting   =     73384.75631929   -75157.74605973
  entropy T*S    EENTRO =        -0.00000662
  eigenvalues    EBANDS =     -8748.16026238
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74305008 eV

  energy without entropy =    -1153.74304346  energy(sigma->0) =    -1153.74304677


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




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


    POTLOK:  cpu time    1.4432: real time    1.4440
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.8636: real time   11.8666
    CORREC:  cpu time    5.7806: real time    5.7819
    CHARGE:  cpu time    1.6825: real time    1.6828
    --------------------------------------------
      LOOP:  cpu time   20.8064: real time   20.8114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928642E-03  (-0.1255442E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5364267 magnetization      -0.5915471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.13373021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.88791030
  PAW double counting   =     73384.73675982   -75157.71939413
  entropy T*S    EENTRO =        -0.00000765
  eigenvalues    EBANDS =     -8748.19294985
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74324294 eV

  energy without entropy =    -1153.74323529  energy(sigma->0) =    -1153.74323912


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




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


    POTLOK:  cpu time    1.4935: real time    1.5160
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.7701: real time   11.7727
    CORREC:  cpu time    5.8064: real time    5.8080
    CHARGE:  cpu time    1.6913: real time    1.6918
    --------------------------------------------
      LOOP:  cpu time   20.7976: real time   20.8247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2515674E-03  (-0.1634007E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5361363 magnetization      -0.5915189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.09950465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.88669963
  PAW double counting   =     73384.71134782   -75157.68477502
  entropy T*S    EENTRO =        -0.00000921
  eigenvalues    EBANDS =     -8748.23542239
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74349451 eV

  energy without entropy =    -1153.74348530  energy(sigma->0) =    -1153.74348990


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




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


    POTLOK:  cpu time    1.5126: real time    1.5128
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.7792: real time   11.7895
    CORREC:  cpu time    5.7634: real time    5.7698
    CHARGE:  cpu time    1.6846: real time    1.6853
    --------------------------------------------
      LOOP:  cpu time   20.7770: real time   20.7945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280566E-03  (-0.2100208E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5357677 magnetization      -0.5914834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112157.05511032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.88513672
  PAW double counting   =     73384.67841529   -75157.63995629
  entropy T*S    EENTRO =        -0.00001165
  eigenvalues    EBANDS =     -8748.29046650
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74382257 eV

  energy without entropy =    -1153.74381092  energy(sigma->0) =    -1153.74381674


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




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


    POTLOK:  cpu time    1.4348: real time    1.4351
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.9397: real time   11.9450
    CORREC:  cpu time    5.7817: real time    5.7873
    CHARGE:  cpu time    1.6548: real time    1.6781
    --------------------------------------------
      LOOP:  cpu time   20.8471: real time   20.8815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4231153E-03  (-0.2636719E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5353145 magnetization      -0.5914402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.99836692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.88315288
  PAW double counting   =     73384.63638875   -75157.58284198
  entropy T*S    EENTRO =        -0.00001549
  eigenvalues    EBANDS =     -8748.36073450
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74424568 eV

  energy without entropy =    -1153.74423019  energy(sigma->0) =    -1153.74423794


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




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


    POTLOK:  cpu time    1.4746: real time    1.4749
    SETDIJ:  cpu time    0.0357: real time    0.0357
    TRIAL :  cpu time   11.8309: real time   11.8456
    CORREC:  cpu time    5.8513: real time    5.8557
    CHARGE:  cpu time    1.6815: real time    1.6816
    --------------------------------------------
      LOOP:  cpu time   20.8748: real time   20.8943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5343810E-03  (-0.3211812E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5347806 magnetization      -0.5913904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.92785793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.88071249
  PAW double counting   =     73384.58429175   -75157.51218127
  entropy T*S    EENTRO =        -0.00002158
  eigenvalues    EBANDS =     -8748.44789736
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74478006 eV

  energy without entropy =    -1153.74475848  energy(sigma->0) =    -1153.74476927


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




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


    POTLOK:  cpu time    1.4319: real time    1.4322
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time   11.8150: real time   11.8446
    CORREC:  cpu time    5.7508: real time    5.7522
    CHARGE:  cpu time    1.6820: real time    1.6825
    --------------------------------------------
      LOOP:  cpu time   20.7177: real time   20.7494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6571736E-03  (-0.3807350E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5341806 magnetization      -0.5913365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.84354863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.87783785
  PAW double counting   =     73384.52224638   -75157.42825567
  entropy T*S    EENTRO =        -0.00003110
  eigenvalues    EBANDS =     -8748.55186333
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74543724 eV

  energy without entropy =    -1153.74540614  energy(sigma->0) =    -1153.74542169


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




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


    POTLOK:  cpu time    1.5405: real time    1.5409
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time   11.7736: real time   11.7762
    CORREC:  cpu time    5.7821: real time    5.7881
    CHARGE:  cpu time    1.6849: real time    1.6850
    --------------------------------------------
      LOOP:  cpu time   20.8174: real time   20.8266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7897387E-03  (-0.4457525E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5335324 magnetization      -0.5912822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.74669725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.87460878
  PAW double counting   =     73384.45145743   -75157.33285403
  entropy T*S    EENTRO =        -0.00004571
  eigenvalues    EBANDS =     -8748.67087855
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74622698 eV

  energy without entropy =    -1153.74618126  energy(sigma->0) =    -1153.74620412


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




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


    POTLOK:  cpu time    1.4366: real time    1.4371
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.7213: real time   11.7324
    CORREC:  cpu time    5.9037: real time    5.9102
    CHARGE:  cpu time    1.6823: real time    1.6830
    --------------------------------------------
      LOOP:  cpu time   20.7799: real time   20.7986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9406204E-03  (-0.5262181E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5328485 magnetization      -0.5912315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.63868147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.87112467
  PAW double counting   =     73384.37340100   -75157.22816690
  entropy T*S    EENTRO =        -0.00006774
  eigenvalues    EBANDS =     -8748.80296693
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74716760 eV

  energy without entropy =    -1153.74709985  energy(sigma->0) =    -1153.74713373


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




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


    POTLOK:  cpu time    1.4421: real time    1.4424
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.8226: real time   11.8667
    CORREC:  cpu time    5.7900: real time    5.7915
    CHARGE:  cpu time    1.6706: real time    1.6738
    --------------------------------------------
      LOOP:  cpu time   20.7614: real time   20.8105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131573E-02  (-0.6371286E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5321315 magnetization      -0.5911892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.51945113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.86745771
  PAW double counting   =     73384.28875017   -75157.11535078
  entropy T*S    EENTRO =        -0.00010057
  eigenvalues    EBANDS =     -8748.94780514
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74829917 eV

  energy without entropy =    -1153.74819860  energy(sigma->0) =    -1153.74824889


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




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


    POTLOK:  cpu time    1.4827: real time    1.4834
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.8419: real time   11.8477
    CORREC:  cpu time    5.7623: real time    5.7982
    CHARGE:  cpu time    1.6764: real time    1.6813
    --------------------------------------------
      LOOP:  cpu time   20.7992: real time   20.8467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394884E-02  (-0.7965112E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5313750 magnetization      -0.5911619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.38650523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.86363107
  PAW double counting   =     73384.19676514   -75156.99373448
  entropy T*S    EENTRO =        -0.00014914
  eigenvalues    EBANDS =     -8749.10791772
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.74969405 eV

  energy without entropy =    -1153.74954492  energy(sigma->0) =    -1153.74961949


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




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


    POTLOK:  cpu time    1.4383: real time    1.4387
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time   11.7847: real time   11.7873
    CORREC:  cpu time    5.7649: real time    5.7661
    CHARGE:  cpu time    1.6832: real time    1.6834
    --------------------------------------------
      LOOP:  cpu time   20.7076: real time   20.7118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1768369E-02  (-0.1023330E-02)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5305649 magnetization      -0.5911589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.23433340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.85962381
  PAW double counting   =     73384.09508936   -75156.86063459
  entropy T*S    EENTRO =        -0.00022060
  eigenvalues    EBANDS =     -8749.28922621
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.75146242 eV

  energy without entropy =    -1153.75124183  energy(sigma->0) =    -1153.75135213


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




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


    POTLOK:  cpu time    1.4369: real time    1.4374
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time   11.8307: real time   11.8480
    CORREC:  cpu time    5.7839: real time    5.7852
    CHARGE:  cpu time    1.6792: real time    1.6796
    --------------------------------------------
      LOOP:  cpu time   20.7673: real time   20.7866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2286553E-02  (-0.1328861E-02)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5296803 magnetization      -0.5911951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112156.05375046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.85538225
  PAW double counting   =     73383.97958255   -75156.71123803
  entropy T*S    EENTRO =        -0.00032478
  eigenvalues    EBANDS =     -8749.50167243
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.75374898 eV

  energy without entropy =    -1153.75342419  energy(sigma->0) =    -1153.75358659


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




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


    POTLOK:  cpu time    1.4540: real time    1.4545
    SETDIJ:  cpu time    0.0419: real time    0.0419
    TRIAL :  cpu time   11.8525: real time   11.8666
    CORREC:  cpu time    5.8155: real time    5.8278
    CHARGE:  cpu time    1.6715: real time    1.6717
    --------------------------------------------
      LOOP:  cpu time   20.8362: real time   20.8633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2950648E-02  (-0.1686306E-02)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5286980 magnetization      -0.5912915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112155.83099044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.85083143
  PAW double counting   =     73383.84401207   -75156.53833439
  entropy T*S    EENTRO =        -0.00047351
  eigenvalues    EBANDS =     -8749.76006126
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.75669962 eV

  energy without entropy =    -1153.75622611  energy(sigma->0) =    -1153.75646287


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




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


    POTLOK:  cpu time    1.4280: real time    1.4285
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.8656: real time   11.8698
    CORREC:  cpu time    5.7718: real time    5.7735
    CHARGE:  cpu time    1.6774: real time    1.6781
    --------------------------------------------
      LOOP:  cpu time   20.7792: real time   20.7910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3639550E-02  (-0.1950725E-02)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5276088 magnetization      -0.5914708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112155.54788043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.84590014
  PAW double counting   =     73383.68015921   -75156.33258315
  entropy T*S    EENTRO =        -0.00067466
  eigenvalues    EBANDS =     -8750.08362917
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.76033917 eV

  energy without entropy =    -1153.75966452  energy(sigma->0) =    -1153.76000185


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




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


    POTLOK:  cpu time    1.5169: real time    1.5234
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.8374: real time   11.8571
    CORREC:  cpu time    5.7572: real time    5.7599
    CHARGE:  cpu time    1.6956: real time    1.6959
    --------------------------------------------
      LOOP:  cpu time   20.8431: real time   20.8724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3924355E-02  (-0.1764735E-02)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5264696 magnetization      -0.5917229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112155.18904059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.84060329
  PAW double counting   =     73383.48069608   -75156.08617869
  entropy T*S    EENTRO =        -0.00091186
  eigenvalues    EBANDS =     -8750.48783670
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.76426353 eV

  energy without entropy =    -1153.76335167  energy(sigma->0) =    -1153.76380760


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




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


    POTLOK:  cpu time    1.4763: real time    1.4770
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time   11.7649: real time   11.7743
    CORREC:  cpu time    5.8053: real time    5.8081
    CHARGE:  cpu time    1.6735: real time    1.6742
    --------------------------------------------
      LOOP:  cpu time   20.7566: real time   20.7698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3050612E-02  (-0.9908554E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5253554 magnetization      -0.5919452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112154.77154436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.83524127
  PAW double counting   =     73383.25060740   -75155.80671139
  entropy T*S    EENTRO =        -0.00112780
  eigenvalues    EBANDS =     -8750.95216294
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.76731414 eV

  energy without entropy =    -1153.76618635  energy(sigma->0) =    -1153.76675024


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




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


    POTLOK:  cpu time    1.4560: real time    1.4568
    SETDIJ:  cpu time    0.0357: real time    0.0357
    TRIAL :  cpu time   11.9430: real time   11.9469
    CORREC:  cpu time    5.7702: real time    5.7798
    CHARGE:  cpu time    1.6774: real time    1.6790
    --------------------------------------------
      LOOP:  cpu time   20.8835: real time   20.8990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287751E-02  (-0.1649735E-02)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5218348 magnetization      -0.5919038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112154.36263913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.82996539
  PAW double counting   =     73383.00164845   -75155.51003400
  entropy T*S    EENTRO =        -0.00145181
  eigenvalues    EBANDS =     -8751.40458255
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.76860189 eV

  energy without entropy =    -1153.76715008  energy(sigma->0) =    -1153.76787599


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




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


    POTLOK:  cpu time    1.5532: real time    1.5539
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.7611: real time   11.7654
    CORREC:  cpu time    5.8642: real time    5.8680
    CHARGE:  cpu time    1.6835: real time    1.6839
    --------------------------------------------
      LOOP:  cpu time   20.8982: real time   20.9071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433703E-02  (-0.9033716E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5187873 magnetization      -0.5915450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.39875665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.81112070
  PAW double counting   =     73382.12729253   -75154.49319828
  entropy T*S    EENTRO =        -0.00159241
  eigenvalues    EBANDS =     -8752.49320983
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77003560 eV

  energy without entropy =    -1153.76844319  energy(sigma->0) =    -1153.76923939


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




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


    POTLOK:  cpu time    1.4326: real time    1.4337
    SETDIJ:  cpu time    0.0387: real time    0.0387
    TRIAL :  cpu time   11.8051: real time   11.8381
    CORREC:  cpu time    5.7441: real time    5.7836
    CHARGE:  cpu time    1.6783: real time    1.6790
    --------------------------------------------
      LOOP:  cpu time   20.6998: real time   20.7738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9794942E-03  (-0.1704841E-02)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5156804 magnetization      -0.5906950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.70295781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.79372877
  PAW double counting   =     73381.34164554   -75153.58824262
  entropy T*S    EENTRO =        -0.00155146
  eigenvalues    EBANDS =     -8753.29176431
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77101509 eV

  energy without entropy =    -1153.76946363  energy(sigma->0) =    -1153.77023936


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




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


    POTLOK:  cpu time    1.4707: real time    1.4711
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.7991: real time   11.8264
    CORREC:  cpu time    5.8083: real time    5.8198
    CHARGE:  cpu time    1.6806: real time    1.6816
    --------------------------------------------
      LOOP:  cpu time   20.7949: real time   20.8350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1654406E-02  (-0.2676123E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5155096 magnetization      -0.5903841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.19814357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77430988
  PAW double counting   =     73380.50396355   -75152.63569200
  entropy T*S    EENTRO =        -0.00146600
  eigenvalues    EBANDS =     -8753.89372364
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77266950 eV

  energy without entropy =    -1153.77120349  energy(sigma->0) =    -1153.77193649


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




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


    POTLOK:  cpu time    1.4497: real time    1.4558
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.7215: real time   11.7608
    CORREC:  cpu time    5.8985: real time    5.9004
    CHARGE:  cpu time    1.6829: real time    1.6835
    --------------------------------------------
      LOOP:  cpu time   20.7895: real time   20.8364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2178339E-03  (-0.1400217E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5159158 magnetization      -0.5900641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.26707134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77212733
  PAW double counting   =     73380.41832461   -75152.54819615
  entropy T*S    EENTRO =        -0.00139309
  eigenvalues    EBANDS =     -8753.82477352
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77288733 eV

  energy without entropy =    -1153.77149424  energy(sigma->0) =    -1153.77219078


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




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


    POTLOK:  cpu time    1.4342: real time    1.4370
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time   11.7483: real time   11.7958
    CORREC:  cpu time    5.7924: real time    5.8176
    CHARGE:  cpu time    1.6791: real time    1.6794
    --------------------------------------------
      LOOP:  cpu time   20.6903: real time   20.7661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1355535E-03  (-0.1173555E-02)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5190711 magnetization      -0.5881226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.43402181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77222370
  PAW double counting   =     73380.40822409   -75152.56240526
  entropy T*S    EENTRO =        -0.00126001
  eigenvalues    EBANDS =     -8753.63381825
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77302288 eV

  energy without entropy =    -1153.77176287  energy(sigma->0) =    -1153.77239288


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




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


    POTLOK:  cpu time    1.4294: real time    1.4379
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time   11.7801: real time   11.8091
    CORREC:  cpu time    5.8015: real time    5.8406
    CHARGE:  cpu time    1.6836: real time    1.6841
    --------------------------------------------
      LOOP:  cpu time   20.7302: real time   20.8073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191582E-02  (-0.4882362E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5198661 magnetization      -0.5875448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.26233219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77263883
  PAW double counting   =     73380.18031901   -75152.52290912
  entropy T*S    EENTRO =        -0.00133293
  eigenvalues    EBANDS =     -8752.61883873
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77421447 eV

  energy without entropy =    -1153.77288154  energy(sigma->0) =    -1153.77354800


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




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


    POTLOK:  cpu time    1.4413: real time    1.4421
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time   11.9300: real time   11.9513
    CORREC:  cpu time    5.7872: real time    5.7934
    CHARGE:  cpu time    1.6750: real time    1.6758
    --------------------------------------------
      LOOP:  cpu time   20.8697: real time   20.8987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5308067E-03  (-0.4995564E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5196190 magnetization      -0.5875476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.36152367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77100657
  PAW double counting   =     73379.99830226   -75152.39436977
  entropy T*S    EENTRO =        -0.00136874
  eigenvalues    EBANDS =     -8752.46499548
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77474527 eV

  energy without entropy =    -1153.77337653  energy(sigma->0) =    -1153.77406090


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




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


    POTLOK:  cpu time    1.4358: real time    1.4371
    SETDIJ:  cpu time    0.0350: real time    0.0350
    TRIAL :  cpu time   11.7606: real time   11.7818
    CORREC:  cpu time    5.8071: real time    5.8085
    CHARGE:  cpu time    1.6785: real time    1.6837
    --------------------------------------------
      LOOP:  cpu time   20.7177: real time   20.7469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5238732E-04  (-0.1545301E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5176564 magnetization      -0.5874879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.27187861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76962672
  PAW double counting   =     73379.94137002   -75152.32740693
  entropy T*S    EENTRO =        -0.00139251
  eigenvalues    EBANDS =     -8752.56330786
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77479766 eV

  energy without entropy =    -1153.77340515  energy(sigma->0) =    -1153.77410141


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




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


    POTLOK:  cpu time    1.4845: real time    1.4851
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time   11.8830: real time   11.8926
    CORREC:  cpu time    5.7811: real time    5.7913
    CHARGE:  cpu time    1.6793: real time    1.6799
    --------------------------------------------
      LOOP:  cpu time   20.8657: real time   20.8866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1528734E-03  (-0.3165206E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5136143 magnetization      -0.5871258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.81729984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76079610
  PAW double counting   =     73379.69224208   -75151.99108182
  entropy T*S    EENTRO =        -0.00128765
  eigenvalues    EBANDS =     -8753.09638229
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77495053 eV

  energy without entropy =    -1153.77366288  energy(sigma->0) =    -1153.77430671


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




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


    POTLOK:  cpu time    1.4387: real time    1.4391
    SETDIJ:  cpu time    0.0360: real time    0.0360
    TRIAL :  cpu time   11.8624: real time   11.8653
    CORREC:  cpu time    5.8171: real time    5.8290
    CHARGE:  cpu time    1.7076: real time    1.7106
    --------------------------------------------
      LOOP:  cpu time   20.8625: real time   20.8807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3137331E-03  (-0.1076448E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5126907 magnetization      -0.5869131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.01836321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.74260349
  PAW double counting   =     73379.22834326   -75151.34717745
  entropy T*S    EENTRO =        -0.00119664
  eigenvalues    EBANDS =     -8754.05755045
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77526427 eV

  energy without entropy =    -1153.77406763  energy(sigma->0) =    -1153.77466595


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




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


    POTLOK:  cpu time    1.4971: real time    1.5000
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time   11.7038: real time   11.7342
    CORREC:  cpu time    5.7652: real time    5.7741
    CHARGE:  cpu time    1.6869: real time    1.6883
    --------------------------------------------
      LOOP:  cpu time   20.6916: real time   20.7352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8861818E-04  (-0.5945604E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5135713 magnetization      -0.5866958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112151.87971821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.73858280
  PAW double counting   =     73379.13260881   -75151.20908182
  entropy T*S    EENTRO =        -0.00113369
  eigenvalues    EBANDS =     -8754.23471557
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77535288 eV

  energy without entropy =    -1153.77421920  energy(sigma->0) =    -1153.77478604


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




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


    POTLOK:  cpu time    1.4315: real time    1.4321
    SETDIJ:  cpu time    0.0353: real time    0.0354
    TRIAL :  cpu time   11.8140: real time   11.8302
    CORREC:  cpu time    5.7384: real time    5.7522
    CHARGE:  cpu time    1.6797: real time    1.6806
    --------------------------------------------
      LOOP:  cpu time   20.6998: real time   20.7313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6017531E-04  (-0.2485453E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5177995 magnetization      -0.5860831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.03192168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.74373901
  PAW double counting   =     73379.20875477   -75151.31625997
  entropy T*S    EENTRO =        -0.00108502
  eigenvalues    EBANDS =     -8754.05675924
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77541306 eV

  energy without entropy =    -1153.77432804  energy(sigma->0) =    -1153.77487055


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




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


    POTLOK:  cpu time    1.4419: real time    1.4429
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time   11.8444: real time   11.8510
    CORREC:  cpu time    5.8244: real time    5.8366
    CHARGE:  cpu time    1.6737: real time    1.6747
    --------------------------------------------
      LOOP:  cpu time   20.8228: real time   20.8433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2444570E-03  (-0.1783089E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5180396 magnetization      -0.5860023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.55524398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76857210
  PAW double counting   =     73379.51572604   -75151.77320213
  entropy T*S    EENTRO =        -0.00109877
  eigenvalues    EBANDS =     -8753.40859228
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77565752 eV

  energy without entropy =    -1153.77455874  energy(sigma->0) =    -1153.77510813


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




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


    POTLOK:  cpu time    1.4896: real time    1.4904
    SETDIJ:  cpu time    0.0359: real time    0.0361
    TRIAL :  cpu time   11.7314: real time   11.7401
    CORREC:  cpu time    5.8050: real time    5.8098
    CHARGE:  cpu time    1.6818: real time    1.6834
    --------------------------------------------
      LOOP:  cpu time   20.7446: real time   20.7606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1778027E-04  (-0.1212258E-03)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5196759 magnetization      -0.5850802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.60867273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77007312
  PAW double counting   =     73379.51708145   -75151.78210340
  entropy T*S    EENTRO =        -0.00100906
  eigenvalues    EBANDS =     -8753.34912270
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77567530 eV

  energy without entropy =    -1153.77466624  energy(sigma->0) =    -1153.77517077


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




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


    POTLOK:  cpu time    1.4349: real time    1.4360
    SETDIJ:  cpu time    0.0350: real time    0.0350
    TRIAL :  cpu time   11.8446: real time   11.8594
    CORREC:  cpu time    5.7694: real time    5.7742
    CHARGE:  cpu time    1.6988: real time    1.7005
    --------------------------------------------
      LOOP:  cpu time   20.7838: real time   20.8059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236886E-03  (-0.1412872E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5195071 magnetization      -0.5849547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.29454300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77938797
  PAW double counting   =     73379.57356139   -75151.89385954
  entropy T*S    EENTRO =        -0.00097637
  eigenvalues    EBANDS =     -8752.61750450
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77579899 eV

  energy without entropy =    -1153.77482262  energy(sigma->0) =    -1153.77531080


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




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


    POTLOK:  cpu time    1.4898: real time    1.4911
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time   11.8339: real time   11.8429
    CORREC:  cpu time    5.8540: real time    5.8608
    CHARGE:  cpu time    1.6820: real time    1.6834
    --------------------------------------------
      LOOP:  cpu time   20.8962: real time   20.9145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393067E-04  (-0.4558082E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5176908 magnetization      -0.5846607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.33595290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77855193
  PAW double counting   =     73379.55056300   -75151.86304070
  entropy T*S    EENTRO =        -0.00093807
  eigenvalues    EBANDS =     -8752.58312562
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77581292 eV

  energy without entropy =    -1153.77487485  energy(sigma->0) =    -1153.77534388


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




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


    POTLOK:  cpu time    1.4336: real time    1.4351
    SETDIJ:  cpu time    0.0361: real time    0.0361
    TRIAL :  cpu time   11.7624: real time   11.7704
    CORREC:  cpu time    5.8427: real time    5.8468
    CHARGE:  cpu time    1.6809: real time    1.6940
    --------------------------------------------
      LOOP:  cpu time   20.7576: real time   20.7833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4571856E-04  (-0.7151881E-05)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5175423 magnetization      -0.5846130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.15748776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76966373
  PAW double counting   =     73379.31853952   -75151.55209294
  entropy T*S    EENTRO =        -0.00094099
  eigenvalues    EBANDS =     -8752.83171086
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77585864 eV

  energy without entropy =    -1153.77491765  energy(sigma->0) =    -1153.77538814


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




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


    POTLOK:  cpu time    1.4351: real time    1.4359
    SETDIJ:  cpu time    0.0350: real time    0.0351
    TRIAL :  cpu time   11.8287: real time   11.8395
    CORREC:  cpu time    5.8163: real time    5.8203
    CHARGE:  cpu time    1.6789: real time    1.6804
    --------------------------------------------
      LOOP:  cpu time   20.7948: real time   20.8118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7136914E-05  (-0.2442292E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5173465 magnetization      -0.5843591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.07110033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76880948
  PAW double counting   =     73379.28515190   -75151.51188835
  entropy T*S    EENTRO =        -0.00089156
  eigenvalues    EBANDS =     -8752.92406523
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77586577 eV

  energy without entropy =    -1153.77497421  energy(sigma->0) =    -1153.77541999


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




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


    POTLOK:  cpu time    1.4318: real time    1.4328
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.8064: real time   11.8153
    CORREC:  cpu time    5.7553: real time    5.7630
    CHARGE:  cpu time    1.6789: real time    1.6792
    --------------------------------------------
      LOOP:  cpu time   20.7084: real time   20.7261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2466495E-04  (-0.3831264E-05)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5176001 magnetization      -0.5843114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.85418279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76710926
  PAW double counting   =     73379.21818820   -75151.43572464
  entropy T*S    EENTRO =        -0.00087697
  eigenvalues    EBANDS =     -8753.14855666
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77589044 eV

  energy without entropy =    -1153.77501347  energy(sigma->0) =    -1153.77545195


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




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


    POTLOK:  cpu time    1.4331: real time    1.4334
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.7932: real time   11.7959
    CORREC:  cpu time    5.7437: real time    5.7453
    CHARGE:  cpu time    1.6811: real time    1.6814
    --------------------------------------------
      LOOP:  cpu time   20.6872: real time   20.6921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3839537E-05  (-0.1040246E-04)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5183890 magnetization      -0.5842336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.87298630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76820078
  PAW double counting   =     73379.23751187   -75151.46558722
  entropy T*S    EENTRO =        -0.00087272
  eigenvalues    EBANDS =     -8753.12032419
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77589428 eV

  energy without entropy =    -1153.77502155  energy(sigma->0) =    -1153.77545791


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




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


    POTLOK:  cpu time    1.4379: real time    1.4387
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.8358: real time   11.8657
    CORREC:  cpu time    5.8603: real time    5.8634
    CHARGE:  cpu time    1.6783: real time    1.6795
    --------------------------------------------
      LOOP:  cpu time   20.8601: real time   20.8951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037504E-04  (-0.2518926E-05)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5183067 magnetization      -0.5842552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.90057684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77177598
  PAW double counting   =     73379.28643505   -75151.54673063
  entropy T*S    EENTRO =        -0.00087895
  eigenvalues    EBANDS =     -8753.06410323
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77590465 eV

  energy without entropy =    -1153.77502570  energy(sigma->0) =    -1153.77546518


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




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


    POTLOK:  cpu time    1.5150: real time    1.5169
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time   11.7943: real time   11.8158
    CORREC:  cpu time    5.7448: real time    5.7550
    CHARGE:  cpu time    1.6782: real time    1.6804
    --------------------------------------------
      LOOP:  cpu time   20.7699: real time   20.8057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2506946E-05  (-0.6883402E-05)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5180073 magnetization      -0.5842875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.88807790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77131341
  PAW double counting   =     73379.27086526   -75151.52807888
  entropy T*S    EENTRO =        -0.00086846
  eigenvalues    EBANDS =     -8753.07921784
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77590716 eV

  energy without entropy =    -1153.77503870  energy(sigma->0) =    -1153.77547293


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




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


    POTLOK:  cpu time    1.4416: real time    1.4428
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.9403: real time   11.9564
    CORREC:  cpu time    5.7965: real time    5.8047
    CHARGE:  cpu time    1.6924: real time    1.7012
    --------------------------------------------
      LOOP:  cpu time   20.9069: real time   20.9412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6890448E-05  (-0.1319029E-05)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5179393 magnetization      -0.5842666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.89428608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76957290
  PAW double counting   =     73379.23263711   -75151.47924180
  entropy T*S    EENTRO =        -0.00086076
  eigenvalues    EBANDS =     -8753.08189546
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77591405 eV

  energy without entropy =    -1153.77505329  energy(sigma->0) =    -1153.77548367


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




----------------------------------------- Iteration    1(  72)  ---------------------------------------


    POTLOK:  cpu time    1.4782: real time    1.4813
    SETDIJ:  cpu time    0.0358: real time    0.0358
    TRIAL :  cpu time   11.7910: real time   11.8265
    CORREC:  cpu time    5.7672: real time    5.7753
    CHARGE:  cpu time    1.6854: real time    1.6859
    --------------------------------------------
      LOOP:  cpu time   20.7592: real time   20.8064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1318142E-05  (-0.4578200E-05)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5176552 magnetization      -0.5842089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.91415267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76916134
  PAW double counting   =     73379.22989666   -75151.47449686
  entropy T*S    EENTRO =        -0.00085798
  eigenvalues    EBANDS =     -8753.06363083
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77591537 eV

  energy without entropy =    -1153.77505739  energy(sigma->0) =    -1153.77548638


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




----------------------------------------- Iteration    1(  73)  ---------------------------------------


    POTLOK:  cpu time    1.4330: real time    1.4336
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.7962: real time   11.8228
    CORREC:  cpu time    5.7701: real time    5.7734
    CHARGE:  cpu time    1.6846: real time    1.6851
    --------------------------------------------
      LOOP:  cpu time   20.7201: real time   20.7511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4561320E-05  (-0.6620615E-06)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5177098 magnetization      -0.5841992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.95458282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76761164
  PAW double counting   =     73379.21062527   -75151.44603371
  entropy T*S    EENTRO =        -0.00086213
  eigenvalues    EBANDS =     -8753.03085006
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77591993 eV

  energy without entropy =    -1153.77505780  energy(sigma->0) =    -1153.77548886


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




----------------------------------------- Iteration    1(  74)  ---------------------------------------


    POTLOK:  cpu time    1.4344: real time    1.4347
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time   11.8923: real time   11.8973
    CORREC:  cpu time    5.8183: real time    5.8244
    CHARGE:  cpu time    1.7203: real time    1.7211
    --------------------------------------------
      LOOP:  cpu time   20.9016: real time   20.9138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6555420E-06  (-0.2678501E-05)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5180953 magnetization      -0.5841269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.95887024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.76798912
  PAW double counting   =     73379.21807251   -75151.45570310
  entropy T*S    EENTRO =        -0.00086011
  eigenvalues    EBANDS =     -8753.02471448
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77592058 eV

  energy without entropy =    -1153.77506047  energy(sigma->0) =    -1153.77549053


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




----------------------------------------- Iteration    1(  75)  ---------------------------------------


    POTLOK:  cpu time    1.5830: real time    1.5843
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time   11.7635: real time   11.7658
    CORREC:  cpu time    5.7964: real time    5.7987
    CHARGE:  cpu time    1.6824: real time    1.6830
    --------------------------------------------
      LOOP:  cpu time   20.8647: real time   20.8713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2616602E-05  (-0.4418970E-06)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5181005 magnetization      -0.5841191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.00885497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77041743
  PAW double counting   =     73379.27448563   -75151.52781701
  entropy T*S    EENTRO =        -0.00085731
  eigenvalues    EBANDS =     -8752.96146191
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77592320 eV

  energy without entropy =    -1153.77506589  energy(sigma->0) =    -1153.77549455


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




----------------------------------------- Iteration    1(  76)  ---------------------------------------


    POTLOK:  cpu time    1.4321: real time    1.4324
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time   11.7924: real time   11.8083
    CORREC:  cpu time    5.7676: real time    5.7702
    CHARGE:  cpu time    1.6753: real time    1.6774
    --------------------------------------------
      LOOP:  cpu time   20.7038: real time   20.7245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4414615E-06  (-0.2084219E-05)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5179037 magnetization      -0.5841309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112153.00578019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77055348
  PAW double counting   =     73379.27887714   -75151.53232521
  entropy T*S    EENTRO =        -0.00086430
  eigenvalues    EBANDS =     -8752.96455930
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77592364 eV

  energy without entropy =    -1153.77505935  energy(sigma->0) =    -1153.77549149


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




----------------------------------------- Iteration    1(  77)  ---------------------------------------


    POTLOK:  cpu time    1.4722: real time    1.4735
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time   11.8372: real time   11.8453
    CORREC:  cpu time    5.8975: real time    5.9058
    CHARGE:  cpu time    1.6711: real time    1.6726
    --------------------------------------------
      LOOP:  cpu time   20.9140: real time   20.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048917E-05  (-0.1380196E-06)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5178826 magnetization      -0.5841347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.92280537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77019772
  PAW double counting   =     73379.26906521   -75151.51339107
  entropy T*S    EENTRO =        -0.00086693
  eigenvalues    EBANDS =     -8753.05629562
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77592569 eV

  energy without entropy =    -1153.77505876  energy(sigma->0) =    -1153.77549223


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




----------------------------------------- Iteration    1(  78)  ---------------------------------------


    POTLOK:  cpu time    1.4458: real time    1.4467
    SETDIJ:  cpu time    0.0378: real time    0.0380
    TRIAL :  cpu time   11.7580: real time   11.7633
    CORREC:  cpu time    5.8946: real time    5.8973
    CHARGE:  cpu time    1.6801: real time    1.6806
    --------------------------------------------
      LOOP:  cpu time   20.8174: real time   20.8266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382505E-06  (-0.1468987E-06)
 number of electron     731.0000027 magnetization      -1.0000000
 augmentation part       96.5178894 magnetization      -0.5841316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       378.90723456
  Ewald energy   TEWEN  =     73033.97580253
  -Hartree energ DENC   =   -112152.91577517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2829.77008822
  PAW double counting   =     73379.26571911   -75151.50923135
  entropy T*S    EENTRO =        -0.00086488
  eigenvalues    EBANDS =     -8753.06402746
  atomic energy  EATOM  =     45281.79513066
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.77592583 eV

  energy without entropy =    -1153.77506095  energy(sigma->0) =    -1153.77549339


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


  average scaling for gradient   0.4918


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.9430  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.9251       2 -41.9540       3 -41.9165       4 -41.9495       5 -41.8979
       6 -41.8595       7 -42.0583       8 -41.9306       9 -73.3438      10 -74.5907
      11 -41.3263      12 -41.3389      13 -41.5916      14 -41.0766      15 -41.3313
      16 -41.3442      17 -41.2778      18 -41.2160      19 -41.3166      20 -41.3160
      21 -41.3255      22 -41.3367      23 -41.3953      24 -41.4175      25 -41.6926
      26 -41.6465      27 -41.6791      28 -41.6369      29 -41.3090      30 -41.3106
      31 -41.3280      32 -41.3362      33 -41.3981      34 -41.4197      35 -42.7931
      36 -58.9307      37 -58.9336      38 -58.8359      39 -58.5887      40 -58.9353
      41 -58.9381      42 -58.8587      43 -58.6936      44 -58.9151      45 -58.9090
      46 -58.9282      47 -58.9301      48 -58.9348      49 -58.9923      50 -58.9227
      51 -59.0146      52 -58.9063      53 -59.0019      54 -58.9191      55 -58.9156
      56 -58.9196      57 -58.9189      58 -58.9465      59 -58.9997      60 -58.1344
      61 -58.1416      62 -58.1752      63 -57.9268      64 -58.1410      65 -58.1476
      66 -58.0755      67 -57.9693      68 -58.1256      69 -58.1243      70 -58.1318
      71 -58.1359      72 -58.2025      73 -58.2237      74 -58.2941      75 -58.3065
      76 -58.2845      77 -58.2994      78 -58.1204      79 -58.1211      80 -58.1303
      81 -58.1329      82 -58.2034      83 -58.2236      84 -59.7806      85 -59.7824
      86 -59.7324      87 -59.5854      88 -59.7838      89 -59.7853      90 -59.7115
      91 -59.6219      92 -59.7668      93 -59.7637      94 -59.7746      95 -59.7753
      96 -59.8365      97 -59.8626      98 -59.8594      99 -59.8923     100 -59.8474
     101 -59.8816     102 -59.7690     103 -59.7673     104 -59.7694     105 -59.7686
     106 -59.8462     107 -59.8698     108 -73.8033     109 -73.8046     110 -73.7500
     111 -73.2300     112 -73.8016     113 -73.8040     114 -73.6727     115 -73.5263
     116 -73.7814     117 -73.7672     118 -73.7969     119 -73.8021     120 -73.7061
     121 -73.8112     122 -73.8076     123 -73.9519     124 -73.7874     125 -73.9319
     126 -73.7925     127 -73.7817     128 -73.7871     129 -73.7878     130 -73.7262
     131 -73.8282     132 -74.4115     133 -74.3838     134 -74.2612     135 -74.1412
     136 -74.3647     137 -74.3526     138 -74.4102     139 -74.4028     140 -74.2565
     141 -74.3986     142 -74.3189     143 -74.4403     144 -97.8939     145 -97.9142
     146 -97.8690     147 -97.8934     148 -97.8632     149 -97.8418     150 -81.2182
     151 -81.2186     152 -81.1464     153 -81.0861     154 -81.1996     155 -81.2010
     156 -81.2095     157 -81.2071     158 -81.3010     159 -81.2960     160 -81.3170
     161 -81.3134     162 -78.5645
 
 
 
 E-fermi :  -3.6662     XC(G=0):  -2.7285     alpha+bet : -1.8676


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2675      1.00000
      2     -27.2367      1.00000
      3     -27.1714      1.00000
      4     -27.1634      1.00000
      5     -27.1480      1.00000
      6     -27.0683      1.00000
      7     -26.6939      1.00000
      8     -26.6457      1.00000
      9     -26.6369      1.00000
     10     -26.6127      1.00000
     11     -26.5934      1.00000
     12     -26.5922      1.00000
     13     -26.5762      1.00000
     14     -26.5708      1.00000
     15     -26.5135      1.00000
     16     -26.4641      1.00000
     17     -26.4379      1.00000
     18     -26.3911      1.00000
     19     -26.3595      1.00000
     20     -26.2911      1.00000
     21     -26.2832      1.00000
     22     -26.2715      1.00000
     23     -26.2675      1.00000
     24     -26.1887      1.00000
     25     -22.0297      1.00000
     26     -21.5113      1.00000
     27     -21.4882      1.00000
     28     -21.4741      1.00000
     29     -21.4603      1.00000
     30     -21.4328      1.00000
     31     -21.4098      1.00000
     32     -21.3784      1.00000
     33     -21.3505      1.00000
     34     -21.3466      1.00000
     35     -21.3228      1.00000
     36     -21.2941      1.00000
     37     -21.2008      1.00000
     38     -21.1764      1.00000
     39     -21.1224      1.00000
     40     -21.1102      1.00000
     41     -21.0980      1.00000
     42     -21.0818      1.00000
     43     -20.9888      1.00000
     44     -20.5967      1.00000
     45     -20.5632      1.00000
     46     -20.5344      1.00000
     47     -20.5148      1.00000
     48     -20.5015      1.00000
     49     -20.3601      1.00000
     50     -19.0550      1.00000
     51     -18.9796      1.00000
     52     -18.9603      1.00000
     53     -18.9401      1.00000
     54     -18.9236      1.00000
     55     -18.7824      1.00000
     56     -18.6671      1.00000
     57     -18.6408      1.00000
     58     -18.5689      1.00000
     59     -18.5591      1.00000
     60     -18.5451      1.00000
     61     -18.4594      1.00000
     62     -18.0734      1.00000
     63     -17.9815      1.00000
     64     -17.9613      1.00000
     65     -17.9350      1.00000
     66     -17.9182      1.00000
     67     -17.7805      1.00000
     68     -17.6890      1.00000
     69     -17.6647      1.00000
     70     -17.6012      1.00000
     71     -17.5928      1.00000
     72     -17.5689      1.00000
     73     -17.5162      1.00000
     74     -17.4962      1.00000
     75     -17.4942      1.00000
     76     -17.4721      1.00000
     77     -17.4686      1.00000
     78     -17.4609      1.00000
     79     -17.4413      1.00000
     80     -15.8362      1.00000
     81     -15.8301      1.00000
     82     -15.8048      1.00000
     83     -15.7582      1.00000
     84     -15.7451      1.00000
     85     -15.7322      1.00000
     86     -15.7108      1.00000
     87     -15.7065      1.00000
     88     -15.6813      1.00000
     89     -15.6653      1.00000
     90     -15.5978      1.00000
     91     -15.5482      1.00000
     92     -15.5225      1.00000
     93     -15.4907      1.00000
     94     -15.4238      1.00000
     95     -15.4005      1.00000
     96     -15.3895      1.00000
     97     -15.2987      1.00000
     98     -14.3582      1.00000
     99     -14.3490      1.00000
    100     -14.2973      1.00000
    101     -14.2102      1.00000
    102     -14.2002      1.00000
    103     -14.1739      1.00000
    104     -14.1626      1.00000
    105     -14.1210      1.00000
    106     -14.0839      1.00000
    107     -14.0694      1.00000
    108     -14.0515      1.00000
    109     -14.0396      1.00000
    110     -13.9782      1.00000
    111     -13.9288      1.00000
    112     -13.9101      1.00000
    113     -13.8881      1.00000
    114     -13.8589      1.00000
    115     -13.6758      1.00000
    116     -13.3591      1.00000
    117     -13.3474      1.00000
    118     -13.2939      1.00000
    119     -13.2616      1.00000
    120     -13.2148      1.00000
    121     -13.1854      1.00000
    122     -13.1527      1.00000
    123     -13.1378      1.00000
    124     -13.1107      1.00000
    125     -13.0767      1.00000
    126     -13.0510      1.00000
    127     -12.9185      1.00000
    128     -12.7667      1.00000
    129     -12.4027      1.00000
    130     -12.3822      1.00000
    131     -12.3416      1.00000
    132     -12.3156      1.00000
    133     -12.2185      1.00000
    134     -11.8906      1.00000
    135     -11.4283      1.00000
    136     -11.4031      1.00000
    137     -11.3788      1.00000
    138     -11.3260      1.00000
    139     -11.2591      1.00000
    140     -11.2422      1.00000
    141     -11.1639      1.00000
    142     -11.1376      1.00000
    143     -11.1328      1.00000
    144     -11.1083      1.00000
    145     -11.0897      1.00000
    146     -11.0807      1.00000
    147     -11.0421      1.00000
    148     -11.0069      1.00000
    149     -10.9998      1.00000
    150     -10.9895      1.00000
    151     -10.9707      1.00000
    152     -10.9233      1.00000
    153     -10.8878      1.00000
    154     -10.8736      1.00000
    155     -10.8446      1.00000
    156     -10.8241      1.00000
    157     -10.7828      1.00000
    158     -10.7632      1.00000
    159     -10.7237      1.00000
    160     -10.7123      1.00000
    161     -10.7076      1.00000
    162     -10.6690      1.00000
    163     -10.6501      1.00000
    164     -10.6162      1.00000
    165     -10.5997      1.00000
    166     -10.5784      1.00000
    167     -10.4785      1.00000
    168     -10.4684      1.00000
    169     -10.3514      1.00000
    170     -10.2752      1.00000
    171     -10.2559      1.00000
    172     -10.2215      1.00000
    173     -10.2114      1.00000
    174     -10.1979      1.00000
    175     -10.1646      1.00000
    176     -10.1490      1.00000
    177     -10.1417      1.00000
    178     -10.1257      1.00000
    179     -10.1243      1.00000
    180     -10.1134      1.00000
    181     -10.1071      1.00000
    182     -10.1047      1.00000
    183     -10.0507      1.00000
    184     -10.0431      1.00000
    185     -10.0317      1.00000
    186     -10.0262      1.00000
    187     -10.0148      1.00000
    188      -9.9912      1.00000
    189      -9.9617      1.00000
    190      -9.9607      1.00000
    191      -9.9315      1.00000
    192      -9.8787      1.00000
    193      -9.8639      1.00000
    194      -9.8427      1.00000
    195      -9.8149      1.00000
    196      -9.8133      1.00000
    197      -9.7903      1.00000
    198      -9.7789      1.00000
    199      -9.7108      1.00000
    200      -9.7024      1.00000
    201      -9.6584      1.00000
    202      -9.6276      1.00000
    203      -9.6013      1.00000
    204      -9.5782      1.00000
    205      -9.5591      1.00000
    206      -9.5571      1.00000
    207      -9.5232      1.00000
    208      -9.5134      1.00000
    209      -9.5040      1.00000
    210      -9.4918      1.00000
    211      -9.4903      1.00000
    212      -9.4776      1.00000
    213      -9.4728      1.00000
    214      -9.4715      1.00000
    215      -9.4625      1.00000
    216      -9.4608      1.00000
    217      -9.4373      1.00000
    218      -9.4345      1.00000
    219      -9.4227      1.00000
    220      -9.4055      1.00000
    221      -9.3974      1.00000
    222      -9.3824      1.00000
    223      -9.3732      1.00000
    224      -9.3691      1.00000
    225      -9.3621      1.00000
    226      -9.3454      1.00000
    227      -9.3299      1.00000
    228      -9.3236      1.00000
    229      -9.3202      1.00000
    230      -9.3139      1.00000
    231      -9.3072      1.00000
    232      -9.2902      1.00000
    233      -9.2829      1.00000
    234      -9.2687      1.00000
    235      -9.2542      1.00000
    236      -9.2210      1.00000
    237      -9.2149      1.00000
    238      -9.2053      1.00000
    239      -9.1937      1.00000
    240      -9.1811      1.00000
    241      -9.1450      1.00000
    242      -9.1249      1.00000
    243      -9.1175      1.00000
    244      -9.0569      1.00000
    245      -9.0225      1.00000
    246      -9.0114      1.00000
    247      -9.0029      1.00000
    248      -8.9423      1.00000
    249      -8.8989      1.00000
    250      -8.8535      1.00000
    251      -8.6754      1.00000
    252      -8.5962      1.00000
    253      -8.5607      1.00000
    254      -8.4407      1.00000
    255      -8.4080      1.00000
    256      -8.3952      1.00000
    257      -8.3650      1.00000
    258      -8.3234      1.00000
    259      -8.2740      1.00000
    260      -8.2574      1.00000
    261      -8.2191      1.00000
    262      -8.1309      1.00000
    263      -8.1109      1.00000
    264      -8.0958      1.00000
    265      -8.0615      1.00000
    266      -7.9815      1.00000
    267      -7.9303      1.00000
    268      -7.9076      1.00000
    269      -7.8473      1.00000
    270      -7.7771      1.00000
    271      -7.7284      1.00000
    272      -7.5408      1.00000
    273      -7.4556      1.00000
    274      -7.4365      1.00000
    275      -7.4250      1.00000
    276      -7.3200      1.00000
    277      -7.2948      1.00000
    278      -7.2656      1.00000
    279      -7.2480      1.00000
    280      -7.2323      1.00000
    281      -7.2265      1.00000
    282      -7.1893      1.00000
    283      -7.1732      1.00000
    284      -7.1483      1.00000
    285      -7.1421      1.00000
    286      -7.1224      1.00000
    287      -7.0922      1.00000
    288      -7.0587      1.00000
    289      -7.0579      1.00000
    290      -7.0342      1.00000
    291      -6.9869      1.00000
    292      -6.9787      1.00000
    293      -6.9725      1.00000
    294      -6.9291      1.00000
    295      -6.8591      1.00000
    296      -6.8536      1.00000
    297      -6.8454      1.00000
    298      -6.7975      1.00000
    299      -6.7889      1.00000
    300      -6.7495      1.00000
    301      -6.7298      1.00000
    302      -6.7208      1.00000
    303      -6.7053      1.00000
    304      -6.6479      1.00000
    305      -6.6171      1.00000
    306      -6.5915      1.00000
    307      -6.5544      1.00000
    308      -6.5225      1.00000
    309      -6.4381      1.00000
    310      -6.1943      1.00000
    311      -6.1785      1.00000
    312      -6.0667      1.00000
    313      -6.0476      1.00000
    314      -6.0339      1.00000
    315      -6.0153      1.00000
    316      -6.0138      1.00000
    317      -5.9988      1.00000
    318      -5.9456      1.00000
    319      -5.8399      1.00000
    320      -5.8035      1.00000
    321      -5.7694      1.00000
    322      -5.7307      1.00000
    323      -5.7095      1.00000
    324      -5.6588      1.00000
    325      -5.6254      1.00000
    326      -5.6206      1.00000
    327      -5.5005      1.00000
    328      -5.4747      1.00000
    329      -5.2525      1.00000
    330      -5.2313      1.00000
    331      -5.2090      1.00000
    332      -5.1877      1.00000
    333      -5.1607      1.00000
    334      -5.1372      1.00000
    335      -5.1311      1.00000
    336      -5.1193      1.00000
    337      -5.1172      1.00000
    338      -5.1133      1.00000
    339      -5.1058      1.00000
    340      -5.1017      1.00000
    341      -5.0966      1.00000
    342      -5.0902      1.00000
    343      -5.0787      1.00000
    344      -5.0772      1.00000
    345      -5.0647      1.00000
    346      -5.0503      1.00000
    347      -4.7378      1.00000
    348      -4.6688      1.00000
    349      -4.6470      1.00000
    350      -4.5493      1.00000
    351      -4.5333      1.00000
    352      -4.5212      1.00000
    353      -4.4921      1.00000
    354      -4.4808      1.00000
    355      -4.4603      1.00000
    356      -4.3577      1.00000
    357      -4.2562      1.00000
    358      -4.1958      1.00000
    359      -4.1833      1.00000
    360      -4.1756      1.00000
    361      -4.1076      1.00000
    362      -4.1026      1.00000
    363      -3.9996      1.00000
    364      -3.7105      1.00000
    365      -3.6776      0.97361
    366      -3.6541      0.02639
    367      -1.5664      0.00000
    368      -1.5508      0.00000
    369      -1.4907      0.00000
    370      -1.3913      0.00000
    371      -1.3765      0.00000
    372      -1.3368      0.00000
    373      -1.2917      0.00000
    374      -1.2756      0.00000
    375      -1.2089      0.00000
    376      -1.1544      0.00000
    377      -1.1421      0.00000
    378      -1.0134      0.00000
    379      -0.3020      0.00000
    380      -0.1753      0.00000
    381      -0.1530      0.00000
    382      -0.1105      0.00000
    383      -0.0987      0.00000
    384      -0.0419      0.00000
    385      -0.0244      0.00000
    386       0.0141      0.00000
    387       0.0452      0.00000
    388       0.0874      0.00000
    389       0.0914      0.00000
    390       0.1065      0.00000
    391       0.1556      0.00000
    392       0.2913      0.00000
    393       0.3067      0.00000
    394       0.3540      0.00000
    395       0.3927      0.00000
    396       0.3950      0.00000
    397       0.4585      0.00000
    398       0.5422      0.00000
    399       0.6059      0.00000
    400       0.7645      0.00000
    401       0.7835      0.00000
    402       0.8182      0.00000
    403       0.8438      0.00000
    404       0.9049      0.00000
    405       0.9460      0.00000
    406       1.0144      0.00000
    407       1.0613      0.00000
    408       1.0670      0.00000
    409       1.0916      0.00000
    410       1.0920      0.00000
    411       1.1389      0.00000
    412       1.1497      0.00000
    413       1.1533      0.00000
    414       1.2193      0.00000
    415       1.2494      0.00000
    416       1.2769      0.00000
    417       1.3077      0.00000
    418       1.3189      0.00000
    419       1.3199      0.00000
    420       1.3391      0.00000
    421       1.3603      0.00000
    422       1.4235      0.00000
    423       1.5273      0.00000
    424       1.6337      0.00000
    425       1.6381      0.00000
    426       1.6930      0.00000
    427       1.7296      0.00000
    428       1.7484      0.00000
    429       1.7522      0.00000
    430       1.7702      0.00000
    431       1.8065      0.00000
    432       1.8131      0.00000
    433       1.8808      0.00000
    434       1.9470      0.00000
    435       1.9584      0.00000
    436       1.9814      0.00000
    437       1.9927      0.00000
    438       2.0042      0.00000
    439       2.0071      0.00000
    440       2.0207      0.00000
    441       2.0542      0.00000
    442       2.0876      0.00000
    443       2.1802      0.00000
    444       2.1956      0.00000
    445       2.2090      0.00000
    446       2.2269      0.00000
    447       2.2402      0.00000
    448       2.2542      0.00000
    449       2.2897      0.00000
    450       2.3556      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2674      1.00000
      2     -27.2367      1.00000
      3     -27.1714      1.00000
      4     -27.1634      1.00000
      5     -27.1480      1.00000
      6     -27.0688      1.00000
      7     -26.7099      1.00000
      8     -26.6494      1.00000
      9     -26.6458      1.00000
     10     -26.6227      1.00000
     11     -26.5939      1.00000
     12     -26.5923      1.00000
     13     -26.5763      1.00000
     14     -26.5718      1.00000
     15     -26.5143      1.00000
     16     -26.4649      1.00000
     17     -26.4389      1.00000
     18     -26.3910      1.00000
     19     -26.3596      1.00000
     20     -26.2911      1.00000
     21     -26.2832      1.00000
     22     -26.2717      1.00000
     23     -26.2675      1.00000
     24     -26.1893      1.00000
     25     -22.4395      1.00000
     26     -21.5415      1.00000
     27     -21.5028      1.00000
     28     -21.4744      1.00000
     29     -21.4606      1.00000
     30     -21.4369      1.00000
     31     -21.4112      1.00000
     32     -21.3973      1.00000
     33     -21.3506      1.00000
     34     -21.3468      1.00000
     35     -21.3240      1.00000
     36     -21.2955      1.00000
     37     -21.2021      1.00000
     38     -21.1777      1.00000
     39     -21.1225      1.00000
     40     -21.1102      1.00000
     41     -21.0980      1.00000
     42     -21.0833      1.00000
     43     -20.9893      1.00000
     44     -20.5989      1.00000
     45     -20.5654      1.00000
     46     -20.5347      1.00000
     47     -20.5148      1.00000
     48     -20.5016      1.00000
     49     -20.3605      1.00000
     50     -19.0573      1.00000
     51     -18.9821      1.00000
     52     -18.9627      1.00000
     53     -18.9402      1.00000
     54     -18.9240      1.00000
     55     -18.7825      1.00000
     56     -18.6681      1.00000
     57     -18.6419      1.00000
     58     -18.5689      1.00000
     59     -18.5591      1.00000
     60     -18.5452      1.00000
     61     -18.4601      1.00000
     62     -18.0756      1.00000
     63     -17.9842      1.00000
     64     -17.9635      1.00000
     65     -17.9351      1.00000
     66     -17.9185      1.00000
     67     -17.7807      1.00000
     68     -17.6910      1.00000
     69     -17.6668      1.00000
     70     -17.6013      1.00000
     71     -17.5928      1.00000
     72     -17.5689      1.00000
     73     -17.5166      1.00000
     74     -17.4963      1.00000
     75     -17.4945      1.00000
     76     -17.4724      1.00000
     77     -17.4689      1.00000
     78     -17.4613      1.00000
     79     -17.4414      1.00000
     80     -15.8390      1.00000
     81     -15.8334      1.00000
     82     -15.8070      1.00000
     83     -15.7585      1.00000
     84     -15.7462      1.00000
     85     -15.7359      1.00000
     86     -15.7134      1.00000
     87     -15.7065      1.00000
     88     -15.6814      1.00000
     89     -15.6655      1.00000
     90     -15.5981      1.00000
     91     -15.5488      1.00000
     92     -15.5233      1.00000
     93     -15.4916      1.00000
     94     -15.4239      1.00000
     95     -15.4005      1.00000
     96     -15.3895      1.00000
     97     -15.2990      1.00000
     98     -14.3636      1.00000
     99     -14.3521      1.00000
    100     -14.2995      1.00000
    101     -14.2178      1.00000
    102     -14.2061      1.00000
    103     -14.1744      1.00000
    104     -14.1691      1.00000
    105     -14.1225      1.00000
    106     -14.0840      1.00000
    107     -14.0694      1.00000
    108     -14.0533      1.00000
    109     -14.0439      1.00000
    110     -13.9791      1.00000
    111     -13.9380      1.00000
    112     -13.9191      1.00000
    113     -13.8887      1.00000
    114     -13.8628      1.00000
    115     -13.6766      1.00000
    116     -13.3637      1.00000
    117     -13.3500      1.00000
    118     -13.2952      1.00000
    119     -13.2672      1.00000
    120     -13.2192      1.00000
    121     -13.1855      1.00000
    122     -13.1607      1.00000
    123     -13.1452      1.00000
    124     -13.1114      1.00000
    125     -13.0806      1.00000
    126     -13.0517      1.00000
    127     -12.9193      1.00000
    128     -12.7697      1.00000
    129     -12.4079      1.00000
    130     -12.3870      1.00000
    131     -12.3418      1.00000
    132     -12.3165      1.00000
    133     -12.2191      1.00000
    134     -11.8930      1.00000
    135     -11.4341      1.00000
    136     -11.4098      1.00000
    137     -11.3796      1.00000
    138     -11.3300      1.00000
    139     -11.2638      1.00000
    140     -11.2438      1.00000
    141     -11.1668      1.00000
    142     -11.1437      1.00000
    143     -11.1377      1.00000
    144     -11.1088      1.00000
    145     -11.0906      1.00000
    146     -11.0832      1.00000
    147     -11.0500      1.00000
    148     -11.0076      1.00000
    149     -11.0011      1.00000
    150     -10.9910      1.00000
    151     -10.9727      1.00000
    152     -10.9254      1.00000
    153     -10.8898      1.00000
    154     -10.8752      1.00000
    155     -10.8475      1.00000
    156     -10.8269      1.00000
    157     -10.7832      1.00000
    158     -10.7643      1.00000
    159     -10.7245      1.00000
    160     -10.7153      1.00000
    161     -10.7117      1.00000
    162     -10.6694      1.00000
    163     -10.6507      1.00000
    164     -10.6174      1.00000
    165     -10.6001      1.00000
    166     -10.5794      1.00000
    167     -10.4803      1.00000
    168     -10.4698      1.00000
    169     -10.3525      1.00000
    170     -10.2774      1.00000
    171     -10.2584      1.00000
    172     -10.2257      1.00000
    173     -10.2125      1.00000
    174     -10.2029      1.00000
    175     -10.1724      1.00000
    176     -10.1676      1.00000
    177     -10.1460      1.00000
    178     -10.1263      1.00000
    179     -10.1251      1.00000
    180     -10.1136      1.00000
    181     -10.1098      1.00000
    182     -10.1070      1.00000
    183     -10.0814      1.00000
    184     -10.0508      1.00000
    185     -10.0428      1.00000
    186     -10.0318      1.00000
    187     -10.0248      1.00000
    188      -9.9912      1.00000
    189      -9.9625      1.00000
    190      -9.9608      1.00000
    191      -9.9323      1.00000
    192      -9.8833      1.00000
    193      -9.8651      1.00000
    194      -9.8455      1.00000
    195      -9.8268      1.00000
    196      -9.8164      1.00000
    197      -9.7948      1.00000
    198      -9.7857      1.00000
    199      -9.7177      1.00000
    200      -9.7117      1.00000
    201      -9.6601      1.00000
    202      -9.6292      1.00000
    203      -9.6121      1.00000
    204      -9.5862      1.00000
    205      -9.5702      1.00000
    206      -9.5590      1.00000
    207      -9.5278      1.00000
    208      -9.5144      1.00000
    209      -9.5052      1.00000
    210      -9.4986      1.00000
    211      -9.4907      1.00000
    212      -9.4821      1.00000
    213      -9.4780      1.00000
    214      -9.4732      1.00000
    215      -9.4681      1.00000
    216      -9.4654      1.00000
    217      -9.4413      1.00000
    218      -9.4363      1.00000
    219      -9.4264      1.00000
    220      -9.4064      1.00000
    221      -9.3992      1.00000
    222      -9.3900      1.00000
    223      -9.3736      1.00000
    224      -9.3701      1.00000
    225      -9.3629      1.00000
    226      -9.3463      1.00000
    227      -9.3315      1.00000
    228      -9.3278      1.00000
    229      -9.3204      1.00000
    230      -9.3141      1.00000
    231      -9.3076      1.00000
    232      -9.2904      1.00000
    233      -9.2830      1.00000
    234      -9.2693      1.00000
    235      -9.2558      1.00000
    236      -9.2260      1.00000
    237      -9.2216      1.00000
    238      -9.2148      1.00000
    239      -9.2052      1.00000
    240      -9.1937      1.00000
    241      -9.1457      1.00000
    242      -9.1253      1.00000
    243      -9.1189      1.00000
    244      -9.0604      1.00000
    245      -9.0227      1.00000
    246      -9.0115      1.00000
    247      -9.0030      1.00000
    248      -8.9430      1.00000
    249      -8.9083      1.00000
    250      -8.8561      1.00000
    251      -8.6891      1.00000
    252      -8.6326      1.00000
    253      -8.5633      1.00000
    254      -8.4575      1.00000
    255      -8.4461      1.00000
    256      -8.4000      1.00000
    257      -8.3743      1.00000
    258      -8.3352      1.00000
    259      -8.3341      1.00000
    260      -8.2639      1.00000
    261      -8.2573      1.00000
    262      -8.1658      1.00000
    263      -8.1154      1.00000
    264      -8.0978      1.00000
    265      -8.0689      1.00000
    266      -7.9869      1.00000
    267      -7.9629      1.00000
    268      -7.9157      1.00000
    269      -7.8984      1.00000
    270      -7.7852      1.00000
    271      -7.7618      1.00000
    272      -7.5621      1.00000
    273      -7.4800      1.00000
    274      -7.4405      1.00000
    275      -7.4300      1.00000
    276      -7.3311      1.00000
    277      -7.3078      1.00000
    278      -7.2965      1.00000
    279      -7.2594      1.00000
    280      -7.2415      1.00000
    281      -7.2346      1.00000
    282      -7.1934      1.00000
    283      -7.1761      1.00000
    284      -7.1503      1.00000
    285      -7.1494      1.00000
    286      -7.1299      1.00000
    287      -7.0931      1.00000
    288      -7.0752      1.00000
    289      -7.0586      1.00000
    290      -7.0438      1.00000
    291      -7.0392      1.00000
    292      -6.9791      1.00000
    293      -6.9754      1.00000
    294      -6.9443      1.00000
    295      -6.9423      1.00000
    296      -6.8723      1.00000
    297      -6.8565      1.00000
    298      -6.8493      1.00000
    299      -6.8066      1.00000
    300      -6.7771      1.00000
    301      -6.7491      1.00000
    302      -6.7366      1.00000
    303      -6.7136      1.00000
    304      -6.6638      1.00000
    305      -6.6193      1.00000
    306      -6.6109      1.00000
    307      -6.5714      1.00000
    308      -6.5615      1.00000
    309      -6.5234      1.00000
    310      -6.4399      1.00000
    311      -6.1961      1.00000
    312      -6.1786      1.00000
    313      -6.0632      1.00000
    314      -6.0476      1.00000
    315      -6.0342      1.00000
    316      -6.0181      1.00000
    317      -6.0005      1.00000
    318      -5.9465      1.00000
    319      -5.9305      1.00000
    320      -5.8852      1.00000
    321      -5.8319      1.00000
    322      -5.7678      1.00000
    323      -5.7461      1.00000
    324      -5.7307      1.00000
    325      -5.7117      1.00000
    326      -5.6254      1.00000
    327      -5.6209      1.00000
    328      -5.5001      1.00000
    329      -5.3281      1.00000
    330      -5.2785      1.00000
    331      -5.2220      1.00000
    332      -5.2122      1.00000
    333      -5.1811      1.00000
    334      -5.1452      1.00000
    335      -5.1316      1.00000
    336      -5.1204      1.00000
    337      -5.1180      1.00000
    338      -5.1174      1.00000
    339      -5.1136      1.00000
    340      -5.1051      1.00000
    341      -5.0988      1.00000
    342      -5.0918      1.00000
    343      -5.0792      1.00000
    344      -5.0777      1.00000
    345      -5.0650      1.00000
    346      -5.0516      1.00000
    347      -4.7892      1.00000
    348      -4.7666      1.00000
    349      -4.7418      1.00000
    350      -4.6693      1.00000
    351      -4.6541      1.00000
    352      -4.5553      1.00000
    353      -4.5409      1.00000
    354      -4.5316      1.00000
    355      -4.5234      1.00000
    356      -4.4628      1.00000
    357      -4.4589      1.00000
    358      -4.3619      1.00000
    359      -4.2342      1.00000
    360      -4.1943      1.00000
    361      -4.1759      1.00000
    362      -4.1077      1.00000
    363      -4.1029      1.00000
    364      -4.0002      1.00000
    365      -3.7326      1.00000
    366      -3.7251      1.00000
    367      -1.5722      0.00000
    368      -1.5535      0.00000
    369      -1.4958      0.00000
    370      -1.3945      0.00000
    371      -1.3778      0.00000
    372      -1.3426      0.00000
    373      -1.2927      0.00000
    374      -1.2765      0.00000
    375      -1.2109      0.00000
    376      -1.1559      0.00000
    377      -1.1429      0.00000
    378      -1.0157      0.00000
    379      -0.3038      0.00000
    380      -0.1769      0.00000
    381      -0.1543      0.00000
    382      -0.1108      0.00000
    383      -0.0989      0.00000
    384      -0.0426      0.00000
    385      -0.0354      0.00000
    386       0.0137      0.00000
    387       0.0424      0.00000
    388       0.0853      0.00000
    389       0.0872      0.00000
    390       0.1061      0.00000
    391       0.1493      0.00000
    392       0.2873      0.00000
    393       0.3040      0.00000
    394       0.3503      0.00000
    395       0.3897      0.00000
    396       0.3926      0.00000
    397       0.4419      0.00000
    398       0.5378      0.00000
    399       0.5909      0.00000
    400       0.7644      0.00000
    401       0.7828      0.00000
    402       0.8175      0.00000
    403       0.8435      0.00000
    404       0.9048      0.00000
    405       0.9459      0.00000
    406       1.0139      0.00000
    407       1.0610      0.00000
    408       1.0646      0.00000
    409       1.0899      0.00000
    410       1.0915      0.00000
    411       1.1379      0.00000
    412       1.1493      0.00000
    413       1.1529      0.00000
    414       1.2189      0.00000
    415       1.2485      0.00000
    416       1.2764      0.00000
    417       1.3072      0.00000
    418       1.3184      0.00000
    419       1.3188      0.00000
    420       1.3380      0.00000
    421       1.3592      0.00000
    422       1.4217      0.00000
    423       1.5243      0.00000
    424       1.6328      0.00000
    425       1.6364      0.00000
    426       1.6925      0.00000
    427       1.7292      0.00000
    428       1.7387      0.00000
    429       1.7520      0.00000
    430       1.7694      0.00000
    431       1.8054      0.00000
    432       1.8112      0.00000
    433       1.8785      0.00000
    434       1.9453      0.00000
    435       1.9568      0.00000
    436       1.9841      0.00000
    437       1.9928      0.00000
    438       2.0043      0.00000
    439       2.0091      0.00000
    440       2.0325      0.00000
    441       2.0527      0.00000
    442       2.0835      0.00000
    443       2.1466      0.00000
    444       2.1596      0.00000
    445       2.1807      0.00000
    446       2.2077      0.00000
    447       2.2110      0.00000
    448       2.2469      0.00000
    449       2.2576      0.00000
    450       2.3855      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
-14.401   0.000  -0.005   0.002  -0.008 -14.509   0.000  -0.005
  0.000 -14.410   0.005   0.006  -0.002   0.000 -14.517   0.005
 -0.005   0.005 -14.398   0.008  -0.004  -0.005   0.005 -14.505
  0.002   0.006   0.008 -14.401   0.000   0.002   0.006   0.007
 -0.008  -0.002  -0.004   0.000 -14.394  -0.007  -0.002  -0.003
-14.509   0.000  -0.005   0.002  -0.007 -14.556   0.000  -0.005
  0.000 -14.517   0.005   0.006  -0.002   0.000 -14.563   0.005
 -0.005   0.005 -14.505   0.007  -0.003  -0.005   0.005 -14.553
  0.002   0.006   0.007 -14.508   0.000   0.002   0.005   0.007
 -0.007  -0.002  -0.003   0.000 -14.502  -0.007  -0.002  -0.003
  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   0.000  -0.000
 -0.002   0.001   0.000   0.000   0.003  -0.002   0.001   0.000
  0.000  -0.000  -0.004  -0.002   0.000   0.000  -0.000  -0.003
  0.003   0.000   0.001   0.002  -0.002   0.002   0.000   0.001
 -0.003   0.001   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000  -0.001  -0.004  -0.003   0.000   0.000  -0.001  -0.003
  0.002   0.000   0.002   0.001  -0.003   0.002   0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.401   0.000  -0.005   0.002  -0.008 -14.509   0.000  -0.005
  0.000 -14.410   0.005   0.006  -0.002   0.000 -14.517   0.005
 -0.005   0.005 -14.398   0.008  -0.004  -0.005   0.005 -14.505
  0.002   0.006   0.008 -14.401   0.000   0.002   0.006   0.007
 -0.008  -0.002  -0.004   0.000 -14.394  -0.007  -0.002  -0.003
-14.509   0.000  -0.005   0.002  -0.007 -14.556   0.000  -0.005
  0.000 -14.517   0.005   0.006  -0.002   0.000 -14.563   0.005
 -0.005   0.005 -14.505   0.007  -0.003  -0.005   0.005 -14.553
  0.002   0.006   0.007 -14.508   0.000   0.002   0.005   0.007
 -0.007  -0.002  -0.003   0.000 -14.502  -0.007  -0.002  -0.003
  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   0.000  -0.000
 -0.002   0.001   0.000   0.000   0.003  -0.002   0.001   0.000
  0.000  -0.000  -0.004  -0.002   0.000   0.000  -0.000  -0.003
  0.003   0.000   0.001   0.002  -0.002   0.002   0.000   0.001
 -0.003   0.001   0.000   0.000   0.003  -0.003   0.001   0.000
  0.000  -0.001  -0.004  -0.003   0.000   0.000  -0.001  -0.003
  0.002   0.000   0.002   0.001  -0.003   0.002   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.990  -0.199  -0.049   0.786  -0.893  -2.024   0.168   0.079  -0.800   0.833  -0.379   0.063  -0.126   0.083   0.770   0.030
 -0.199   3.078   0.434   0.213   0.901   0.168  -1.091  -0.411  -0.227  -0.881  -0.170   0.029   0.435  -0.067   0.080  -0.078
 -0.049   0.434   5.314   0.794  -0.021   0.079  -0.411  -3.261  -0.754   0.044   0.184  -0.030   0.000  -0.950  -0.000  -0.003
  0.786   0.213   0.794   3.436  -0.110  -0.800  -0.227  -0.754  -1.464   0.080  -0.258   0.041   0.079  -0.142   0.566  -0.013
 -0.893   0.901  -0.021  -0.110   4.798   0.833  -0.882   0.044   0.080  -2.777  -0.267   0.047   0.836   0.066  -0.022  -0.157
 -2.024   0.168   0.079  -0.800   0.833   2.052  -0.138  -0.109   0.812  -0.775   0.383  -0.079   0.115  -0.081  -0.745  -0.029
  0.168  -1.091  -0.411  -0.227  -0.882  -0.138   1.098   0.389   0.242   0.861   0.172  -0.036  -0.419   0.062  -0.079   0.086
  0.079  -0.411  -3.261  -0.754   0.044  -0.109   0.389   3.204   0.715  -0.066  -0.187   0.038   0.002   0.911   0.004   0.002
 -0.800  -0.227  -0.754  -1.464   0.080   0.812   0.242   0.715   1.488  -0.050   0.262  -0.052  -0.078   0.132  -0.547   0.015
  0.833  -0.881   0.044   0.080  -2.777  -0.775   0.861  -0.066  -0.050   2.752   0.271  -0.058  -0.801  -0.064   0.016   0.170
 -0.379  -0.170   0.184  -0.258  -0.267   0.383   0.172  -0.187   0.262   0.271   2.836  -0.794   0.021   0.017   0.054  -0.012
  0.063   0.029  -0.030   0.041   0.047  -0.079  -0.036   0.038  -0.052  -0.058  -0.794   0.245  -0.020  -0.015  -0.041   0.005
 -0.126   0.435   0.000   0.079   0.836   0.115  -0.419   0.002  -0.078  -0.801   0.021  -0.020   0.419   0.021   0.046  -0.087
  0.083  -0.067  -0.950  -0.142   0.066  -0.081   0.062   0.911   0.132  -0.064   0.017  -0.015   0.021   0.414   0.031  -0.004
  0.770   0.080  -0.000   0.566  -0.022  -0.745  -0.079   0.004  -0.547   0.016   0.054  -0.041   0.046   0.031   0.485  -0.009
  0.030  -0.078  -0.003  -0.013  -0.157  -0.029   0.086   0.002   0.015   0.170  -0.012   0.005  -0.087  -0.004  -0.009   0.020
 -0.014   0.017   0.178   0.033  -0.011   0.015  -0.016  -0.193  -0.032   0.013  -0.009   0.004  -0.004  -0.086  -0.006   0.001
 -0.135  -0.014  -0.005  -0.099   0.012   0.151   0.015   0.003   0.111  -0.009  -0.026   0.010  -0.009  -0.006  -0.100   0.003
 total augmentation occupancy for first ion, spin component:           2
 -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   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  -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  -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
 -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        0.481   0.525   9.854  10.859
  2        0.480   0.523   9.854  10.858
  3        0.479   0.520   9.853  10.852
  4        0.479   0.519   9.853  10.851
  5        0.481   0.526   9.854  10.861
  6        0.481   0.526   9.854  10.862
  7        0.374   0.370   9.866  10.610
  8        0.383   0.393   9.873  10.649
  9        0.368   0.369   9.291  10.027
 10        0.388   0.451   9.083   9.922
 11        0.626   0.048   0.000   0.675
 12        0.627   0.048   0.000   0.675
 13        0.634   0.047   0.000   0.681
 14        0.626   0.048   0.000   0.674
 15        0.627   0.048   0.000   0.675
 16        0.627   0.048   0.000   0.675
 17        0.627   0.048   0.000   0.675
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.627   0.048   0.000   0.675
 22        0.627   0.048   0.000   0.675
 23        0.628   0.048   0.000   0.675
 24        0.627   0.048   0.000   0.675
 25        0.634   0.047   0.000   0.681
 26        0.632   0.047   0.000   0.679
 27        0.634   0.047   0.000   0.681
 28        0.632   0.047   0.000   0.679
 29        0.626   0.048   0.000   0.674
 30        0.626   0.048   0.000   0.675
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.627   0.048   0.000   0.675
 34        0.626   0.048   0.000   0.674
 35        0.627   0.119   0.000   0.746
 36        0.868   1.802   0.000   2.670
 37        0.868   1.801   0.000   2.669
 38        0.868   1.805   0.000   2.673
 39        0.868   1.800   0.000   2.669
 40        0.868   1.800   0.000   2.668
 41        0.868   1.799   0.000   2.667
 42        0.868   1.800   0.000   2.668
 43        0.869   1.804   0.000   2.673
 44        0.868   1.800   0.000   2.668
 45        0.868   1.800   0.000   2.668
 46        0.868   1.800   0.000   2.668
 47        0.868   1.800   0.000   2.667
 48        0.867   1.798   0.000   2.664
 49        0.868   1.799   0.000   2.667
 50        0.868   1.804   0.000   2.672
 51        0.867   1.801   0.000   2.669
 52        0.867   1.803   0.000   2.671
 53        0.867   1.800   0.000   2.667
 54        0.869   1.802   0.000   2.671
 55        0.868   1.802   0.000   2.670
 56        0.868   1.800   0.000   2.668
 57        0.868   1.800   0.000   2.667
 58        0.868   1.800   0.000   2.668
 59        0.869   1.802   0.000   2.671
 60        0.863   1.799   0.000   2.661
 61        0.863   1.799   0.000   2.661
 62        0.862   1.801   0.000   2.663
 63        0.863   1.794   0.000   2.657
 64        0.862   1.797   0.000   2.660
 65        0.862   1.797   0.000   2.660
 66        0.862   1.797   0.000   2.659
 67        0.863   1.801   0.000   2.664
 68        0.862   1.798   0.000   2.660
 69        0.862   1.797   0.000   2.660
 70        0.862   1.798   0.000   2.660
 71        0.862   1.798   0.000   2.660
 72        0.862   1.795   0.000   2.656
 73        0.862   1.797   0.000   2.659
 74        0.862   1.800   0.000   2.662
 75        0.862   1.799   0.000   2.660
 76        0.862   1.799   0.000   2.661
 77        0.861   1.798   0.000   2.659
 78        0.863   1.799   0.000   2.662
 79        0.863   1.799   0.000   2.662
 80        0.862   1.797   0.000   2.660
 81        0.862   1.797   0.000   2.659
 82        0.862   1.797   0.000   2.659
 83        0.863   1.799   0.000   2.662
 84        0.852   1.736   0.000   2.588
 85        0.852   1.736   0.000   2.588
 86        0.852   1.739   0.000   2.591
 87        0.851   1.736   0.000   2.586
 88        0.851   1.735   0.000   2.587
 89        0.851   1.735   0.000   2.587
 90        0.851   1.736   0.000   2.587
 91        0.852   1.737   0.000   2.589
 92        0.851   1.735   0.000   2.587
 93        0.851   1.735   0.000   2.587
 94        0.852   1.735   0.000   2.587
 95        0.852   1.735   0.000   2.587
 96        0.851   1.735   0.000   2.585
 97        0.851   1.736   0.000   2.587
 98        0.851   1.739   0.000   2.590
 99        0.851   1.736   0.000   2.588
100        0.851   1.738   0.000   2.589
101        0.851   1.735   0.000   2.586
102        0.852   1.736   0.000   2.588
103        0.852   1.736   0.000   2.588
104        0.851   1.735   0.000   2.586
105        0.851   1.735   0.000   2.586
106        0.851   1.736   0.000   2.588
107        0.852   1.737   0.000   2.589
108        1.243   2.628   0.000   3.871
109        1.243   2.629   0.000   3.872
110        1.243   2.616   0.000   3.859
111        1.255   2.599   0.000   3.854
112        1.243   2.625   0.000   3.868
113        1.243   2.626   0.000   3.869
114        1.242   2.629   0.000   3.871
115        1.242   2.631   0.000   3.873
116        1.243   2.627   0.000   3.871
117        1.244   2.627   0.000   3.871
118        1.243   2.625   0.000   3.867
119        1.243   2.626   0.000   3.869
120        1.242   2.625   0.000   3.867
121        1.243   2.625   0.000   3.868
122        1.244   2.615   0.000   3.859
123        1.242   2.620   0.000   3.862
124        1.243   2.615   0.000   3.858
125        1.242   2.619   0.000   3.861
126        1.243   2.628   0.000   3.872
127        1.244   2.628   0.000   3.872
128        1.243   2.627   0.000   3.870
129        1.243   2.628   0.000   3.870
130        1.242   2.628   0.000   3.870
131        1.243   2.628   0.000   3.871
132        1.258   2.549   0.000   3.807
133        1.260   2.548   0.000   3.808
134        1.256   2.547   0.000   3.803
135        1.255   2.559   0.000   3.814
136        1.259   2.546   0.000   3.805
137        1.260   2.547   0.000   3.806
138        1.258   2.550   0.000   3.808
139        1.258   2.552   0.000   3.810
140        1.259   2.540   0.000   3.799
141        1.259   2.551   0.000   3.810
142        1.257   2.546   0.000   3.803
143        1.258   2.555   0.000   3.813
144        1.594   3.532   0.000   5.126
145        1.594   3.532   0.000   5.126
146        1.594   3.532   0.000   5.126
147        1.594   3.532   0.000   5.126
148        1.594   3.532   0.000   5.126
149        1.594   3.533   0.000   5.126
150        1.560   3.586   0.000   5.146
151        1.560   3.586   0.000   5.146
152        1.560   3.588   0.000   5.149
153        1.560   3.584   0.000   5.145
154        1.560   3.585   0.000   5.145
155        1.560   3.585   0.000   5.145
156        1.560   3.586   0.000   5.146
157        1.560   3.586   0.000   5.146
158        1.560   3.586   0.000   5.146
159        1.560   3.584   0.000   5.144
160        1.560   3.587   0.000   5.147
161        1.560   3.586   0.000   5.146
162        1.566   3.466   0.000   5.032
------------------------------------------------
tot      156.838 295.287  97.235 549.360
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.000  -0.000
  2       -0.000  -0.000  -0.000  -0.000
  3        0.000   0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000   0.000  -0.000  -0.000
  6        0.000   0.000  -0.000   0.000
  7        0.000  -0.000  -0.000  -0.000
  8        0.000  -0.000  -0.000  -0.001
  9        0.000  -0.001  -0.031  -0.032
 10        0.003  -0.002  -0.518  -0.517
 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        0.004  -0.004   0.000   0.001
 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       -0.001  -0.002   0.000  -0.003
 50       -0.000  -0.000   0.000  -0.000
 51       -0.001  -0.003   0.000  -0.004
 52       -0.000  -0.000   0.000  -0.000
 53       -0.001  -0.003   0.000  -0.004
 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       -0.001  -0.002   0.000  -0.003
 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  -0.001   0.000  -0.001
 67       -0.000  -0.001   0.000  -0.001
 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       -0.000  -0.000   0.000  -0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000  -0.000   0.000  -0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000  -0.000   0.000  -0.000
 78        0.000  -0.000   0.000  -0.000
 79       -0.000  -0.000   0.000  -0.000
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 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   0.000
 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  -0.001   0.000  -0.001
111        0.000  -0.001   0.000  -0.001
112       -0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.001   0.000  -0.001
115       -0.000  -0.001   0.000  -0.001
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  -0.001   0.000  -0.001
121       -0.000  -0.002   0.000  -0.002
122       -0.001  -0.002   0.000  -0.003
123       -0.011  -0.041   0.000  -0.052
124       -0.000  -0.001   0.000  -0.001
125       -0.011  -0.041   0.000  -0.053
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  -0.002   0.000  -0.002
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   0.001   0.000   0.001
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       -0.001   0.002   0.000   0.001
142       -0.000   0.000   0.000   0.000
143       -0.001   0.002   0.000   0.001
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       -0.000  -0.000   0.000  -0.000
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  -0.000   0.000  -0.000
152       -0.000  -0.000   0.000  -0.000
153       -0.000  -0.001   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       -0.004  -0.239   0.000  -0.243
------------------------------------------------
tot       -0.027  -0.350  -0.550  -0.927
 
    FORLOC:  cpu time    0.3170: real time    0.3170
    FORNL :  cpu time   10.3300: real time   10.3341
    STRESS:  cpu time   13.5017: real time   13.5045
    FORCOR:  cpu time    1.6309: real time    1.6311
    OFIELD:  cpu time    0.0037: real time    0.0037

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

         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)  -10.22071

 E6    (eV) :    -6.9663
 E8    (eV) :    -3.2544
 % E8        : 31.84
    FORVDW:  cpu time    0.8975: real time    0.8977

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   378.90723   378.90723   378.90723
  Ewald   23588.74146 23957.31490 25487.72180  1133.09335   -70.02781   896.14877
  Hartree 36708.77809 37033.38427 38410.75913   941.20356   -58.05818   858.23729
  E(xc)   -3185.94390 -3185.90159 -3185.21895     0.62150    -0.11099     0.10696
  Local  -68519.28065-69211.59547-72107.44420 -2060.84103   130.58490 -1758.68252
  n-local  -901.36294  -901.24985  -904.33340     0.48258    -0.05560     0.80525
  augment   483.94775   484.09776   490.38609    -0.41593     0.52486    -0.83629
  Kinetic 11446.11562 11447.12692 11430.03291   -14.74274    -2.44547     5.46733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65387    -4.67585    -4.70864    -0.05471     0.02339    -0.01406
  -------------------------------------------------------------------------------------
  Total      -4.75122    -2.59168    -3.89802    -0.65341     0.43510     1.23274
  in kB      -0.99001    -0.54003    -0.81223    -0.13615     0.09066     0.25687
  external pressure =       -0.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7689.08
      direct lattice vectors                 reciprocal lattice vectors
    22.157000000  0.000000000  0.000000000     0.045132464 -0.026759462 -0.018306741
    11.300159898 19.058830900  0.000000000     0.000000000  0.052469116 -0.018306741
    11.152368999  6.352933588 18.208199811     0.000000000  0.000000000  0.054920311

  length of vectors
    22.157000000 22.157000000 22.277200000     0.055571079  0.055571079  0.054920311


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.771E+03 0.448E+03 0.307E+03   -.772E+03 -.449E+03 -.308E+03   0.119E+01 0.879E+00 0.573E+00
   -.788E+03 -.460E+03 -.310E+03   0.790E+03 0.461E+03 0.311E+03   -.144E+01 -.675E+00 -.440E+00
   -.160E+02 -.889E+03 0.319E+03   0.162E+02 0.891E+03 -.320E+03   -.213E+00 -.166E+01 0.707E+00
   0.158E+02 0.912E+03 -.323E+03   -.158E+02 -.913E+03 0.324E+03   -.758E-01 0.177E+01 -.577E+00
   0.900E+00 0.102E+02 -.943E+03   -.691E+00 -.104E+02 0.944E+03   -.215E+00 0.168E+00 -.157E+01
   -.120E+01 -.107E+02 0.965E+03   0.808E+00 0.110E+02 -.966E+03   0.396E+00 -.274E+00 0.145E+01
   -.396E+02 0.198E+02 0.177E+02   0.393E+02 -.197E+02 -.174E+02   0.350E+00 -.125E+00 -.308E+00
   0.973E+00 0.829E+00 0.111E+02   -.200E+01 -.254E+00 -.113E+02   0.104E+01 -.583E+00 0.237E+00
   -.907E+03 0.525E+03 0.370E+03   0.905E+03 -.524E+03 -.369E+03   0.232E+01 -.140E+01 -.969E+00
   0.659E+03 -.387E+03 -.336E+03   -.661E+03 0.388E+03 0.337E+03   0.160E+01 -.773E+00 -.102E+01
   0.794E+02 0.686E+02 0.229E+02   -.825E+02 -.737E+02 -.228E+02   0.302E+01 0.509E+01 -.307E-01
   -.796E+02 -.695E+02 -.230E+02   0.826E+02 0.746E+02 0.229E+02   -.302E+01 -.509E+01 0.230E-01
   -.757E+02 0.437E+02 0.714E+02   0.788E+02 -.455E+02 -.761E+02   -.308E+01 0.176E+01 0.462E+01
   0.799E+02 -.458E+02 -.545E+02   -.829E+02 0.475E+02 0.594E+02   0.295E+01 -.169E+01 -.486E+01
   -.219E+02 -.103E+03 0.246E+02   0.249E+02 0.108E+03 -.247E+02   -.293E+01 -.514E+01 0.886E-01
   0.225E+02 0.103E+03 -.246E+02   -.254E+02 -.108E+03 0.247E+02   0.293E+01 0.514E+01 -.953E-01
   0.215E+02 -.118E+02 -.103E+03   -.245E+02 0.135E+02 0.108E+03   0.294E+01 -.170E+01 -.484E+01
   -.196E+02 0.105E+02 0.107E+03   0.225E+02 -.122E+02 -.112E+03   -.292E+01 0.167E+01 0.485E+01
   -.210E+02 -.119E+02 -.105E+03   0.239E+02 0.135E+02 0.110E+03   -.293E+01 -.168E+01 -.486E+01
   0.215E+02 0.119E+02 0.105E+03   -.245E+02 -.135E+02 -.110E+03   0.294E+01 0.167E+01 0.486E+01
   -.156E+01 -.912E+02 0.577E+02   0.161E+01 0.948E+02 -.625E+02   -.531E-01 -.352E+01 0.476E+01
   0.183E+01 0.915E+02 -.584E+02   -.189E+01 -.950E+02 0.632E+02   0.638E-01 0.352E+01 -.476E+01
   0.211E+02 -.102E+03 0.226E+02   -.240E+02 0.107E+03 -.227E+02   0.287E+01 -.517E+01 0.398E-01
   -.180E+02 0.105E+03 -.236E+02   0.208E+02 -.110E+03 0.236E+02   -.284E+01 0.519E+01 0.294E-01
   -.109E+03 0.248E+02 0.178E+02   0.114E+03 -.250E+02 -.179E+02   -.583E+01 0.185E+00 0.152E+00
   0.101E+03 -.342E+02 -.254E+02   -.107E+03 0.343E+02 0.255E+02   0.585E+01 -.160E+00 -.890E-01
   -.746E+02 0.825E+02 0.169E+02   0.776E+02 -.875E+02 -.170E+02   -.300E+01 0.500E+01 0.933E-01
   0.792E+02 -.710E+02 -.243E+02   -.822E+02 0.760E+02 0.244E+02   0.300E+01 -.503E+01 -.286E-01
   0.104E+01 0.238E+02 -.105E+03   -.110E+01 -.272E+02 0.109E+03   0.669E-01 0.342E+01 -.483E+01
   -.730E+00 -.244E+02 0.105E+03   0.789E+00 0.278E+02 -.110E+03   -.561E-01 -.343E+01 0.483E+01
   0.789E+02 0.450E+02 0.578E+02   -.819E+02 -.467E+02 -.626E+02   0.303E+01 0.171E+01 0.479E+01
   -.789E+02 -.454E+02 -.585E+02   0.820E+02 0.471E+02 0.633E+02   -.302E+01 -.173E+01 -.478E+01
   0.987E+02 0.323E+02 0.223E+02   -.105E+03 -.323E+02 -.223E+02   0.591E+01 0.113E-02 -.602E-02
   -.100E+03 -.366E+02 -.230E+02   0.106E+03 0.366E+02 0.229E+02   -.592E+01 -.435E-01 0.807E-01
   0.102E+03 -.586E+02 -.105E+03   -.105E+03 0.604E+02 0.112E+03   0.322E+01 -.180E+01 -.728E+01
   0.236E+03 -.163E+02 0.149E+03   -.238E+03 0.185E+02 -.152E+03   0.251E+01 -.220E+01 0.235E+01
   -.240E+03 0.163E+02 -.150E+03   0.242E+03 -.185E+02 0.153E+03   -.249E+01 0.219E+01 -.238E+01
   -.249E+03 0.146E+03 -.319E+02   0.251E+03 -.147E+03 0.347E+02   -.227E+01 0.130E+01 -.282E+01
   0.239E+03 -.139E+03 0.639E+02   -.241E+03 0.141E+03 -.662E+02   0.220E+01 -.127E+01 0.233E+01
   0.126E+03 -.200E+03 0.152E+03   -.130E+03 0.201E+03 -.154E+03   0.315E+01 -.110E+01 0.233E+01
   -.129E+03 0.203E+03 -.153E+03   0.132E+03 -.204E+03 0.155E+03   -.313E+01 0.108E+01 -.236E+01
   -.136E+03 0.818E+02 -.224E+03   0.139E+03 -.836E+02 0.226E+03   -.314E+01 0.179E+01 -.181E+01
   0.136E+03 -.815E+02 0.240E+03   -.139E+03 0.834E+02 -.242E+03   0.326E+01 -.187E+01 0.152E+01
   0.130E+03 0.757E+02 -.236E+03   -.133E+03 -.774E+02 0.238E+03   0.317E+01 0.180E+01 -.180E+01
   -.132E+03 -.754E+02 0.239E+03   0.135E+03 0.772E+02 -.241E+03   -.314E+01 -.181E+01 0.180E+01
   -.442E+01 -.275E+03 -.607E+02   0.444E+01 0.277E+03 0.635E+02   -.188E-01 -.291E+01 -.285E+01
   0.331E+01 0.278E+03 0.613E+02   -.336E+01 -.281E+03 -.642E+02   0.496E-01 0.290E+01 0.287E+01
   -.136E+03 -.187E+03 0.149E+03   0.139E+03 0.188E+03 -.151E+03   -.304E+01 -.100E+01 0.223E+01
   0.138E+03 0.204E+03 -.152E+03   -.141E+03 -.205E+03 0.154E+03   0.311E+01 0.108E+01 -.221E+01
   -.139E+03 0.208E+03 0.147E+03   0.138E+03 -.211E+03 -.149E+03   0.814E+00 0.298E+01 0.215E+01
   0.106E+03 -.217E+03 -.158E+03   -.105E+03 0.220E+03 0.160E+03   -.750E+00 -.318E+01 -.222E+01
   -.248E+03 0.192E+02 0.146E+03   0.250E+03 -.170E+02 -.148E+03   -.220E+01 -.218E+01 0.212E+01
   0.241E+03 0.144E+02 -.157E+03   -.243E+03 -.166E+02 0.159E+03   0.241E+01 0.221E+01 -.220E+01
   -.642E+00 -.151E+03 -.235E+03   0.685E+00 0.155E+03 0.237E+03   -.421E-01 -.366E+01 -.183E+01
   -.781E+00 0.153E+03 0.238E+03   0.708E+00 -.157E+03 -.240E+03   0.709E-01 0.365E+01 0.183E+01
   0.237E+03 0.137E+03 -.618E+02   -.240E+03 -.138E+03 0.646E+02   0.253E+01 0.143E+01 -.285E+01
   -.240E+03 -.138E+03 0.622E+02   0.243E+03 0.139E+03 -.650E+02   -.252E+01 -.145E+01 0.286E+01
   0.932E+02 0.212E+03 0.148E+03   -.926E+02 -.216E+03 -.150E+03   -.611E+00 0.315E+01 0.229E+01
   -.108E+03 -.222E+03 -.150E+03   0.108E+03 0.225E+03 0.152E+03   0.566E+00 -.325E+01 -.225E+01
   0.212E+03 0.141E+03 0.759E+02   -.214E+03 -.145E+03 -.759E+02   0.194E+01 0.316E+01 0.163E-01
   -.214E+03 -.143E+03 -.769E+02   0.215E+03 0.146E+03 0.769E+02   -.192E+01 -.313E+01 -.173E-01
   -.210E+03 0.122E+03 0.146E+03   0.211E+03 -.123E+03 -.148E+03   -.141E+01 0.809E+00 0.229E+01
   0.213E+03 -.123E+03 -.102E+03   -.215E+03 0.124E+03 0.106E+03   0.174E+01 -.993E+00 -.315E+01
   -.223E+02 -.255E+03 0.804E+02   0.241E+02 0.258E+03 -.805E+02   -.179E+01 -.322E+01 0.931E-01
   0.225E+02 0.257E+03 -.812E+02   -.243E+02 -.260E+03 0.812E+02   0.177E+01 0.319E+01 -.851E-01
   0.192E+02 -.862E+01 -.256E+03   -.210E+02 0.963E+01 0.259E+03   0.176E+01 -.101E+01 -.298E+01
   -.149E+02 0.564E+01 0.274E+03   0.167E+02 -.666E+01 -.276E+03   -.178E+01 0.102E+01 0.287E+01
   -.197E+02 -.106E+02 -.265E+03   0.215E+02 0.116E+02 0.268E+03   -.179E+01 -.102E+01 -.305E+01
   0.199E+02 0.106E+02 0.267E+03   -.217E+02 -.116E+02 -.270E+03   0.178E+01 0.102E+01 0.303E+01
   -.407E+01 -.245E+03 0.110E+03   0.411E+01 0.247E+03 -.113E+03   -.447E-01 -.223E+01 0.293E+01
   0.437E+01 0.246E+03 -.111E+03   -.441E+01 -.248E+03 0.114E+03   0.383E-01 0.221E+01 -.290E+01
   0.179E+02 -.246E+03 0.749E+02   -.196E+02 0.249E+03 -.749E+02   0.177E+01 -.309E+01 -.171E-01
   -.995E+01 0.262E+03 -.797E+02   0.117E+02 -.266E+03 0.797E+02   -.173E+01 0.319E+01 0.212E-01
   -.259E+03 0.939E+02 0.662E+02   0.261E+03 -.938E+02 -.662E+02   -.284E+01 -.506E-01 -.314E-01
   0.230E+03 -.115E+03 -.867E+02   -.233E+03 0.115E+03 0.868E+02   0.310E+01 -.300E-01 -.539E-01
   -.207E+03 0.179E+03 0.645E+02   0.208E+03 -.182E+03 -.645E+02   -.133E+01 0.249E+01 -.564E-01
   0.212E+03 -.144E+03 -.846E+02   -.214E+03 0.146E+03 0.847E+02   0.152E+01 -.266E+01 -.153E-01
   0.254E+01 0.217E+02 -.265E+03   -.258E+01 -.238E+02 0.268E+03   0.432E-01 0.210E+01 -.309E+01
   -.220E+01 -.222E+02 0.266E+03   0.225E+01 0.243E+02 -.270E+03   -.428E-01 -.210E+01 0.307E+01
   0.211E+03 0.121E+03 0.110E+03   -.213E+03 -.122E+03 -.113E+03   0.190E+01 0.108E+01 0.292E+01
   -.212E+03 -.122E+03 -.111E+03   0.214E+03 0.123E+03 0.114E+03   -.189E+01 -.107E+01 -.290E+01
   0.222E+03 0.107E+03 0.735E+02   -.226E+03 -.107E+03 -.734E+02   0.362E+01 -.212E-01 -.397E-01
   -.233E+03 -.122E+03 -.775E+02   0.237E+03 0.122E+03 0.774E+02   -.368E+01 -.629E-01 0.514E-01
   0.613E+02 0.569E+02 0.150E+02   -.554E+02 -.578E+02 -.110E+02   -.593E+01 0.858E+00 -.399E+01
   -.616E+02 -.576E+02 -.162E+02   0.558E+02 0.584E+02 0.122E+02   0.590E+01 -.838E+00 0.402E+01
   -.564E+02 0.332E+02 0.680E+02   0.506E+02 -.299E+02 -.700E+02   0.592E+01 -.337E+01 0.197E+01
   0.650E+02 -.380E+02 -.430E+02   -.591E+02 0.346E+02 0.453E+02   -.598E+01 0.343E+01 -.233E+01
   -.217E+02 -.825E+02 0.162E+02   0.254E+02 0.779E+02 -.122E+02   -.372E+01 0.467E+01 -.403E+01
   0.218E+02 0.827E+02 -.174E+02   -.254E+02 -.781E+02 0.133E+02   0.369E+01 -.465E+01 0.406E+01
   0.223E+02 -.116E+02 -.707E+02   -.260E+02 0.137E+02 0.651E+02   0.371E+01 -.210E+01 0.565E+01
   -.151E+02 0.722E+01 0.911E+02   0.189E+02 -.936E+01 -.852E+02   -.377E+01 0.215E+01 -.591E+01
   -.205E+02 -.119E+02 -.823E+02   0.242E+02 0.140E+02 0.766E+02   -.374E+01 -.213E+01 0.576E+01
   0.207E+02 0.111E+02 0.828E+02   -.244E+02 -.132E+02 -.771E+02   0.373E+01 0.216E+01 -.576E+01
   -.420E+00 -.705E+02 0.509E+02   0.318E+00 0.637E+02 -.531E+02   0.104E+00 0.685E+01 0.223E+01
   0.146E+01 0.709E+02 -.509E+02   -.131E+01 -.641E+02 0.531E+02   -.147E+00 -.685E+01 -.222E+01
   0.224E+02 -.727E+02 0.120E+02   -.262E+02 0.681E+02 -.804E+01   0.383E+01 0.466E+01 -.399E+01
   -.146E+02 0.905E+02 -.211E+02   0.184E+02 -.859E+02 0.172E+02   -.381E+01 -.465E+01 0.395E+01
   -.941E+02 0.129E+02 0.869E+01   0.919E+02 -.747E+01 -.471E+01   0.225E+01 -.547E+01 -.400E+01
   0.782E+02 -.290E+02 -.212E+02   -.760E+02 0.235E+02 0.173E+02   -.224E+01 0.551E+01 0.391E+01
   -.565E+02 0.756E+02 0.840E+01   0.507E+02 -.762E+02 -.452E+01   0.593E+01 0.686E+00 -.391E+01
   0.636E+02 -.537E+02 -.212E+02   -.577E+02 0.544E+02 0.174E+02   -.593E+01 -.706E+00 0.385E+01
   0.176E+01 0.227E+02 -.816E+02   -.182E+01 -.269E+02 0.758E+02   0.595E-01 0.427E+01 0.579E+01
   -.758E+00 -.227E+02 0.823E+02   0.865E+00 0.269E+02 -.765E+02   -.108E+00 -.427E+01 -.579E+01
   0.608E+02 0.343E+02 0.503E+02   -.549E+02 -.310E+02 -.524E+02   -.596E+01 -.340E+01 0.216E+01
   -.609E+02 -.355E+02 -.504E+02   0.550E+02 0.321E+02 0.526E+02   0.594E+01 0.342E+01 -.215E+01
   0.729E+02 0.176E+02 0.115E+02   -.707E+02 -.121E+02 -.750E+01   -.223E+01 -.558E+01 -.404E+01
   -.849E+02 -.326E+02 -.199E+02   0.826E+02 0.271E+02 0.160E+02   0.223E+01 0.556E+01 0.398E+01
   0.314E+03 0.431E+02 0.176E+03   -.322E+03 -.674E+02 -.172E+03   0.856E+01 0.244E+02 -.383E+01
   -.326E+03 -.408E+02 -.175E+03   0.335E+03 0.650E+02 0.171E+03   -.859E+01 -.243E+02 0.386E+01
   -.371E+03 0.219E+03 0.138E+02   0.379E+03 -.224E+03 -.381E+02   -.889E+01 0.514E+01 0.243E+02
   0.327E+03 -.189E+03 -.757E+01   -.336E+03 0.195E+03 0.366E+02   0.965E+01 -.541E+01 -.291E+02
   0.111E+03 -.297E+03 0.184E+03   -.942E+02 0.317E+03 -.180E+03   -.172E+02 -.194E+02 -.325E+01
   -.121E+03 0.307E+03 -.182E+03   0.104E+03 -.327E+03 0.179E+03   0.170E+02 0.194E+02 0.332E+01
   -.130E+03 0.818E+02 -.330E+03   0.113E+03 -.721E+02 0.347E+03   0.170E+02 -.970E+01 -.167E+02
   0.125E+03 -.788E+02 0.341E+03   -.108E+03 0.693E+02 -.358E+03   -.167E+02 0.949E+01 0.163E+02
   0.118E+03 0.723E+02 -.338E+03   -.101E+03 -.627E+02 0.355E+03   -.170E+02 -.968E+01 -.171E+02
   -.125E+03 -.698E+02 0.346E+03   0.108E+03 0.600E+02 -.363E+03   0.170E+02 0.982E+01 0.173E+02
   -.105E+02 -.367E+03 -.135E+02   0.109E+02 0.377E+03 -.106E+02   -.340E+00 -.982E+01 0.242E+02
   0.534E+01 0.377E+03 0.161E+02   -.562E+01 -.387E+03 0.792E+01   0.278E+00 0.983E+01 -.241E+02
   -.134E+03 -.290E+03 0.184E+03   0.118E+03 0.309E+03 -.180E+03   0.168E+02 -.192E+02 -.364E+01
   0.130E+03 0.307E+03 -.180E+03   -.114E+03 -.327E+03 0.176E+03   -.166E+02 0.198E+02 0.402E+01
   -.258E+03 0.282E+03 0.198E+03   0.284E+03 -.277E+03 -.194E+03   -.259E+02 -.465E+01 -.327E+01
   0.196E+03 -.251E+03 -.192E+03   -.221E+03 0.246E+03 0.189E+03   0.250E+02 0.514E+01 0.287E+01
   -.370E+03 0.864E+02 0.199E+03   0.379E+03 -.111E+03 -.196E+03   -.854E+01 0.247E+02 -.333E+01
   0.316E+03 -.462E+02 -.190E+03   -.324E+03 0.703E+02 0.187E+03   0.781E+01 -.242E+02 0.311E+01
   -.823E+00 -.136E+03 -.335E+03   0.430E+00 0.116E+03 0.352E+03   0.394E+00 0.198E+02 -.172E+02
   -.603E+01 0.141E+03 0.344E+03   0.652E+01 -.121E+03 -.361E+03   -.489E+00 -.199E+02 0.173E+02
   0.316E+03 0.185E+03 -.175E+02   -.324E+03 -.190E+03 -.646E+01   0.838E+01 0.480E+01 0.241E+02
   -.325E+03 -.187E+03 0.196E+02   0.334E+03 0.192E+03 0.424E+01   -.837E+01 -.479E+01 -.239E+02
   0.184E+03 0.260E+03 0.177E+03   -.209E+03 -.255E+03 -.174E+03   0.250E+02 -.522E+01 -.390E+01
   -.202E+03 -.264E+03 -.174E+03   0.227E+03 0.259E+03 0.169E+03   -.254E+02 0.476E+01 0.435E+01
   0.967E+02 -.601E+02 0.860E+02   -.750E+02 0.476E+02 -.680E+02   -.218E+02 0.126E+02 -.180E+02
   -.110E+03 0.672E+02 -.786E+02   0.885E+02 -.546E+02 0.601E+02   0.220E+02 -.126E+02 0.186E+02
   -.123E+03 0.778E+02 -.791E+02   0.102E+03 -.658E+02 0.616E+02   0.212E+02 -.121E+02 0.175E+02
   0.117E+03 -.728E+02 0.887E+02   -.970E+02 0.610E+02 -.718E+02   -.206E+02 0.118E+02 -.170E+02
   0.975E+02 0.623E+02 -.803E+02   -.753E+02 -.497E+02 0.622E+02   -.223E+02 -.127E+02 0.182E+02
   -.108E+03 -.605E+02 0.853E+02   0.858E+02 0.477E+02 -.671E+02   0.223E+02 0.128E+02 -.183E+02
   -.611E+01 -.119E+03 -.794E+02   0.585E+01 0.945E+02 0.614E+02   0.259E+00 0.250E+02 0.180E+02
   -.397E+01 0.128E+03 0.856E+02   0.443E+01 -.103E+03 -.677E+02   -.459E+00 -.251E+02 -.180E+02
   -.121E+03 -.505E+02 0.924E+02   0.991E+02 0.380E+02 -.746E+02   0.219E+02 0.125E+02 -.179E+02
   0.107E+03 0.633E+02 -.956E+02   -.840E+02 -.508E+02 0.779E+02   -.226E+02 -.125E+02 0.178E+02
   -.173E+02 0.137E+03 0.905E+02   0.176E+02 -.112E+03 -.728E+02   -.302E+00 -.245E+02 -.177E+02
   -.109E+01 -.127E+03 -.943E+02   0.111E+01 0.101E+03 0.767E+02   -.201E-01 0.254E+02 0.177E+02
   0.577E+03 0.326E+03 0.229E+03   -.581E+03 -.328E+03 -.231E+03   0.372E+01 0.203E+01 0.149E+01
   -.577E+03 -.338E+03 -.238E+03   0.581E+03 0.341E+03 0.240E+03   -.368E+01 -.208E+01 -.153E+01
   0.150E+01 -.663E+03 0.230E+03   -.159E+01 0.667E+03 -.232E+03   0.864E-01 -.425E+01 0.143E+01
   0.997E+01 0.669E+03 -.239E+03   -.996E+01 -.673E+03 0.241E+03   -.190E-01 0.424E+01 -.148E+01
   0.635E+01 -.127E+01 -.701E+03   -.640E+01 0.133E+01 0.706E+03   0.471E-01 -.610E-01 -.450E+01
   0.172E+01 -.360E+01 0.709E+03   -.170E+01 0.355E+01 -.714E+03   -.148E-01 0.399E-01 0.447E+01
   -.196E+03 -.335E+03 0.125E+01   0.219E+03 0.376E+03 -.158E+01   -.233E+02 -.403E+02 0.329E+00
   0.198E+03 0.334E+03 -.531E+01   -.221E+03 -.374E+03 0.594E+01   0.234E+02 0.402E+02 -.634E+00
   -.186E+03 0.106E+03 0.338E+03   0.210E+03 -.119E+03 -.375E+03   -.237E+02 0.135E+02 0.374E+02
   0.197E+03 -.113E+03 -.305E+03   -.220E+03 0.126E+03 0.343E+03   0.230E+02 -.133E+02 -.381E+02
   0.196E+03 0.109E+03 0.316E+03   -.219E+03 -.122E+03 -.354E+03   0.235E+02 0.132E+02 0.379E+02
   -.193E+03 -.113E+03 -.316E+03   0.217E+03 0.126E+03 0.354E+03   -.233E+02 -.135E+02 -.379E+02
   0.714E+01 0.225E+03 -.316E+03   -.782E+01 -.252E+03 0.354E+03   0.679E+00 0.273E+02 -.377E+02
   -.156E+01 -.226E+03 0.316E+03   0.179E+01 0.253E+03 -.353E+03   -.237E+00 -.273E+02 0.377E+02
   -.180E+03 0.357E+03 -.118E+02   0.203E+03 -.397E+03 0.118E+02   -.227E+02 0.404E+02 -.107E-02
   0.196E+03 -.327E+03 -.378E+01   -.219E+03 0.367E+03 0.355E+01   0.230E+02 -.402E+02 0.227E+00
   -.400E+03 -.184E+02 -.806E+01   0.446E+03 0.184E+02 0.755E+01   -.464E+02 0.768E-01 0.495E+00
   0.381E+03 -.105E+02 -.558E+01   -.428E+03 0.111E+02 0.570E+01   0.464E+02 -.597E+00 -.110E+00
   0.554E+03 -.326E+03 -.112E+03   -.554E+03 0.327E+03 0.760E+02   0.750E+00 -.885E+00 0.359E+02
 -----------------------------------------------------------------------------------------------
   -.868E+01 0.500E+01 -.199E+02   0.227E-12 -.148E-11 -.118E-11   0.867E+01 -.499E+01 0.199E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.19389      4.67492      3.37989         0.005547      0.001343      0.002308
     36.39993     20.72556     14.81615        -0.006279     -0.002703     -0.002014
     11.18104      9.73844      3.34952         0.002067     -0.004297      0.000303
     33.43512     15.69014     14.84298        -0.003394      0.006074     -0.000775
     11.12692      6.34275      8.15048        -0.001524     -0.001227     -0.005925
     33.47837     19.06985     10.06764         0.002440     -0.000143      0.001965
     11.17154      6.33560      4.55065         0.001389     -0.000586     -0.001028
     33.44249     19.06393     13.63245         0.002083      0.000136     -0.005069
     13.77729      4.83823      3.47345         0.000841      0.000288      0.000863
     30.54052     20.75853     15.00725         0.013392     -0.008112      0.012386
      6.02085      6.39294      1.40574         0.002972      0.005938      0.000804
     38.59947     19.01311     16.81086        -0.002726     -0.005078     -0.000983
     16.30144      3.37304      5.73686        -0.002657      0.001498      0.004142
     28.35286     22.00793     12.58086         0.006840     -0.003310     -0.002451
      8.57866     10.77873      1.35301        -0.001344     -0.004828     -0.000093
     36.04388     14.62669     16.86194         0.001269      0.005078     -0.000962
     13.72776      4.85032      9.84723        -0.000502     -0.001392     -0.002965
     30.89336     20.55746      8.42989        -0.005277      0.004185     -0.000360
      8.51415      4.85676      9.81065        -0.001666     -0.001377     -0.004721
     36.10539     20.55860      8.38569         0.001875     -0.000557      0.005934
     11.21899     12.28690      5.66672         0.001000     -0.003220      0.002318
     33.39074     13.10932     12.52484        -0.000901      0.003441     -0.002860
     13.82606     10.83891      1.33063        -0.000035     -0.004813      0.002345
     30.79608     14.64721     16.80865        -0.003826      0.007101     -0.000020
     13.60107      1.84157      1.32415        -0.003516      0.001235     -0.002107
     30.94858     23.49268     16.85884         0.000653     -0.006134      0.004375
     16.33450      6.43549      1.32654        -0.002591      0.003876     -0.003099
     28.31703     19.06909     16.84547         0.006660      0.002392      0.003946
     11.16240      9.31634      9.78458        -0.000573      0.003260     -0.004633
     33.44703     16.08098      8.40811         0.002314     -0.002492      0.005196
      5.95900      3.40151      5.67248         0.002378      0.001324      0.003103
     38.65939     22.01637     12.52320        -0.003461     -0.000923     -0.003383
      8.53153      1.88494      1.37045         0.004727      0.001838      0.003681
     36.01955     23.48995     16.77370        -0.007693      0.000709     -0.000431
     28.58880     21.89285     15.96709         0.009155     -0.005939     -0.013063
      7.79452      7.48641      2.09278         0.000473     -0.004704      0.000204
     36.83053     17.91707     16.11572        -0.002765      0.003673     -0.001096
     14.51232      4.39459      6.50221        -0.004296      0.003081     -0.008646
     30.12447     20.99476     11.78275         0.002538     -0.000465      0.005902
      8.51132      8.70814      2.07813         0.010460     -0.003540      0.007029
     36.11447     16.69468     16.12956        -0.004120      0.000516     -0.004838
     13.79647      4.80510      7.65449        -0.005448      0.001481      0.009757
     30.83246     20.59228     10.62262         0.008003     -0.004250     -0.011389
      8.45134      4.81911      7.61747         0.006243      0.002751      0.003268
     36.17097     20.59049     10.57880        -0.002086      0.000271     -0.001660
     11.18790     10.23332      6.44165         0.001404     -0.005902     -0.011253
     33.43060     15.16319     11.75099        -0.001290      0.000857      0.003685
     13.86388      8.76069      2.03583        -0.004919      0.001574      0.001014
     30.77038     16.73264     16.12996         0.007744     -0.003594      0.001760
     11.78927      2.84610      2.05780         0.004768      0.006253      0.003804
     32.76351     22.48829     16.13931        -0.004846     -0.004124      0.001287
     14.56493      7.52863      2.03422        -0.003977     -0.010328      0.005173
     30.08820     17.97394     16.15034         0.003217      0.008586     -0.000568
     11.16998      9.40804      7.59279         0.001022     -0.007171      0.002668
     33.44888     15.98900     10.59976        -0.002246      0.002734     -0.000269
      7.73919      4.41342      6.46230         0.002371      0.000793     -0.004678
     36.88246     20.99788     11.73412        -0.003458      0.000486      0.005593
     10.37193      2.85438      2.06926        -0.007198      0.000547      0.000483
     34.17935     22.50277     16.10567         0.006415     -0.000670      0.004303
      6.58030      7.32857      1.40293         0.001273     -0.012368      0.005142
     38.04043     18.07735     16.81251        -0.003050      0.011066     -0.009462
     15.72854      3.70086      6.60302        -0.002265      0.000153     -0.000111
     28.90511     21.69250     11.69544         0.008239     -0.004954      0.005735
      8.04209      9.83012      1.37273         0.007182      0.006663      0.001644
     36.58013     15.57539     16.84135        -0.008593     -0.005086     -0.003551
     14.26724      4.53895      8.95279        -0.010636      0.004877     -0.000722
     30.35900     20.86379      9.32912         0.008396     -0.005159     -0.002639
      7.97699      4.54963      8.91325         0.006959      0.004419      0.001243
     36.64301     20.86474      9.28313        -0.007536     -0.006747     -0.001551
     11.20844     11.63555      6.54059        -0.000315      0.000921     -0.007293
     33.40294     13.76131     11.65154         0.000220     -0.003261      0.008096
     14.35115      9.88373      1.34134        -0.006141      0.004809      0.001840
     30.27663     15.60574     16.81085         0.009519      0.004155     -0.004513
     12.51285      1.87269      1.35019        -0.000005     -0.001990     -0.002326
     32.03707     23.46590     16.83883        -0.004279     -0.008837      0.000959
     15.77706      7.37096      1.34176        -0.002068     -0.003235      0.001129
     28.87213     18.13215     16.83671         0.003292      0.010626      0.001305
     11.17455      9.94260      8.89237        -0.000371     -0.011386      0.000431
     33.43664     15.45455      9.30016         0.004272      0.014919      0.001245
      6.51954      3.71957      6.55149         0.001186      0.000712     -0.009081
     38.09923     21.69656     11.64464         0.001872      0.000182      0.007441
      9.62161      1.89024      1.37260        -0.007008      0.009311      0.007094
     34.92944     23.47689     16.78548         0.001934     -0.011080     -0.004918
      6.12763      8.43403      0.70968        -0.004961     -0.007446      0.002019
     38.49096     16.97343     17.51009         0.003915      0.007689     -0.000216
     16.18645      3.44210      7.88000         0.001879     -0.001942     -0.009361
     28.44454     21.95682     10.41967         0.003872     -0.000889      0.011572
      6.84807      9.66765      0.69566         0.005572      0.005593      0.001021
     37.77095     15.73980     17.52388        -0.007367     -0.003919     -0.003968
     15.46541      3.85537      9.04241        -0.008646      0.003835      0.005639
     29.16217     21.54700      9.25535         0.010198     -0.005291     -0.004769
      6.77841      3.86639      8.99301         0.004733      0.003253      0.007304
     37.83893     21.55275      9.20310        -0.007108     -0.004456     -0.002695
     11.21376     12.15484      7.82158         0.000817      0.003059     -0.007301
     33.39149     13.24228     10.37039         0.000710      0.000436      0.011894
     15.54447      9.71725      0.66208        -0.008882      0.005111      0.003314
     29.08821     15.77602     17.49599         0.005645     -0.001167     -0.003716
     11.77104      0.92935      0.66702         0.007618      0.005941      0.000662
     32.77828     24.42405     17.50436        -0.010083     -0.008673     -0.001155
     16.24950      8.47636      0.66147        -0.004042     -0.004270     -0.000296
     28.38917     17.02126     17.50334         0.002635      0.014220     -0.000464
     11.19804     11.32042      8.98123        -0.001484     -0.008521      0.005114
     33.40726     14.07686      9.21100         0.000185      0.003233     -0.008010
      6.05963      3.45711      7.82832        -0.002275     -0.002241     -0.010178
     38.55737     21.96253     10.36769        -0.001613     -0.000501      0.012901
     10.34365      0.93838      0.67883        -0.007227      0.003370      0.003509
     34.20638     24.42328     17.48436         0.004833     -0.005159     -0.003918
      8.51623      6.61771      2.85727         0.010664      0.006304      0.003704
     36.11287     18.78181     15.34187        -0.008008     -0.005620     -0.004337
     13.79500      4.80500      5.41837        -0.010241      0.005543      0.006648
     30.84837     20.57673     12.86200         0.013601     -0.006471     -0.009883
      9.63126      8.51316      2.83467        -0.000992     -0.010914      0.002655
     35.00036     16.88652     15.36304         0.000608      0.009993     -0.004091
     12.67777      5.44508      7.21266        -0.000835     -0.002474     -0.011505
     31.95243     19.95009     11.05209         0.001945     -0.000066      0.003573
      9.57549      5.45731      7.17935        -0.001187     -0.001131     -0.014164
     35.04957     19.94741     11.01704         0.000009      0.000563      0.011644
     11.18318      9.39765      5.36174         0.000601     -0.010963      0.005281
     33.44244     15.99891     12.83069        -0.003374      0.010359     -0.002762
     12.74392      8.57253      2.79295         0.000314     -0.013517      0.002967
     31.89303     16.91546     15.37478        -0.000471      0.011252     -0.000334
     12.20084      3.90136      2.81665        -0.008885      0.005148      0.003721
     32.36500     21.40979     15.40041         0.012341     -0.006386      0.000584
     13.83775      6.65443      2.78789        -0.007469      0.007671      0.001645
     30.83985     18.84654     15.41292         0.013061     -0.006489      0.002214
     11.15388      8.11846      7.15058         0.000486      0.001791     -0.012938
     33.47253     17.27832     11.04248         0.000177     -0.000856      0.010345
      8.47128      4.82821      5.38706         0.010479      0.005553      0.003798
     36.15167     20.57942     12.80911        -0.011254     -0.002514     -0.003624
      9.99206      3.91446      2.83619         0.012258      0.006326      0.004847
     34.56434     21.44139     15.34193        -0.009061     -0.004875     -0.000478
      9.60744      7.25607      3.28559        -0.007175      0.004902     -0.006607
     35.02672     18.14086     14.90669         0.007388     -0.004234      0.005263
     12.70182      5.43158      5.87300         0.007383     -0.005268      0.005118
     31.92754     19.95938     12.39461        -0.004000      0.002922     -0.009654
      9.56213      5.44795      5.84467        -0.007674     -0.004697      0.005755
     35.06337     19.95604     12.35085         0.005486      0.007010     -0.005426
     11.16362      8.14152      5.81639         0.001296      0.009416      0.006039
     33.46666     17.25449     12.37570        -0.003342     -0.008424     -0.006565
     12.75410      7.30534      3.22904         0.008672      0.001923     -0.006540
     31.90515     18.18674     14.96194        -0.006948     -0.003558      0.007733
     11.10478      4.52261      3.26865         0.002886     -0.008316     -0.005424
     33.45958     20.80902     14.93682         0.000446      0.007960      0.008289
      6.39566      3.68892      2.65417         0.002425      0.001019      0.000196
     38.16670     21.74677     15.56886        -0.011278      0.009650      0.006531
     11.14101     11.79892      2.65258        -0.001351     -0.001155      0.001378
     33.42374     13.64086     15.57127        -0.013440      0.004962      0.005502
     11.09756      6.37906     10.32455        -0.004737      0.003354     -0.002416
     33.48637     19.04708      7.89206         0.002215     -0.002054     -0.002695
     39.67578     17.10532     18.20267         0.003590      0.006603      0.001013
      4.93966      8.30414      0.02215        -0.005526     -0.004552      0.001125
     28.67792     21.82273      7.99275         0.001232      0.000163     -0.004154
     27.24878     22.64117     10.30230        -0.005781      0.002878      0.007465
     27.02268      2.77696      7.94301        -0.004711     -0.003305     -0.006177
      6.29128      3.58898     10.25304         0.003903      0.002372      0.006722
     11.20561     11.87017     10.24540        -0.002136     -0.003402      0.005798
     33.39207     13.52716      7.94671         0.000770      0.004369     -0.006069
     28.58994     14.68857     18.18205        -0.002888     -0.006362     -0.009823
     27.19540     17.15803     18.18078        -0.002378      0.010439      0.003080
     34.91963     25.38124     18.17164         0.002430      0.008602     -0.009555
     32.08283     25.39323     18.19433        -0.010634      0.000700      0.006655
     28.95891     21.68638     15.09006         0.010468     -0.013560     -0.016367
 -----------------------------------------------------------------------------------
    total drift:                               -0.010558      0.007046      0.000548


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1163.99663766 eV

  energy  without entropy=    -1163.99577278  energy(sigma->0) =    -1163.99620522
 


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


    POTLOK:  cpu time    1.4623: real time    1.4670


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


 stress matrix after NEB project (eV)
     -4.75122     -0.65341      1.23274
     -0.65341     -2.59168      0.43510
      1.23274      0.43510     -3.89802
  FORCES: max atom, RMS     0.023692    0.009879
  FORCE total and by dimension    0.125744    0.016367
  Stress total and by dimension    6.982641    4.751218
 writing wavefunctions
     LOOP+:  cpu time 1730.8036: real time 1733.0812
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.481   0.525   9.854  10.859
  2        0.480   0.523   9.854  10.858
  3        0.479   0.520   9.853  10.852
  4        0.479   0.519   9.853  10.851
  5        0.481   0.526   9.854  10.861
  6        0.481   0.526   9.854  10.862
  7        0.374   0.370   9.866  10.610
  8        0.383   0.393   9.873  10.649
  9        0.368   0.369   9.291  10.027
 10        0.388   0.451   9.083   9.922
 11        0.626   0.048   0.000   0.675
 12        0.627   0.048   0.000   0.675
 13        0.634   0.047   0.000   0.681
 14        0.626   0.048   0.000   0.674
 15        0.627   0.048   0.000   0.675
 16        0.627   0.048   0.000   0.675
 17        0.627   0.048   0.000   0.675
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.627   0.048   0.000   0.675
 22        0.627   0.048   0.000   0.675
 23        0.628   0.048   0.000   0.675
 24        0.627   0.048   0.000   0.675
 25        0.634   0.047   0.000   0.681
 26        0.632   0.047   0.000   0.679
 27        0.634   0.047   0.000   0.681
 28        0.632   0.047   0.000   0.679
 29        0.626   0.048   0.000   0.674
 30        0.626   0.048   0.000   0.675
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.627   0.048   0.000   0.675
 34        0.626   0.048   0.000   0.674
 35        0.627   0.119   0.000   0.746
 36        0.868   1.802   0.000   2.670
 37        0.868   1.801   0.000   2.669
 38        0.868   1.805   0.000   2.673
 39        0.868   1.800   0.000   2.669
 40        0.868   1.800   0.000   2.668
 41        0.868   1.799   0.000   2.667
 42        0.868   1.800   0.000   2.668
 43        0.869   1.804   0.000   2.673
 44        0.868   1.800   0.000   2.668
 45        0.868   1.800   0.000   2.668
 46        0.868   1.800   0.000   2.668
 47        0.868   1.800   0.000   2.667
 48        0.867   1.798   0.000   2.664
 49        0.868   1.799   0.000   2.667
 50        0.868   1.804   0.000   2.672
 51        0.867   1.801   0.000   2.669
 52        0.867   1.803   0.000   2.671
 53        0.867   1.800   0.000   2.667
 54        0.869   1.802   0.000   2.671
 55        0.868   1.802   0.000   2.670
 56        0.868   1.800   0.000   2.668
 57        0.868   1.800   0.000   2.667
 58        0.868   1.800   0.000   2.668
 59        0.869   1.802   0.000   2.671
 60        0.863   1.799   0.000   2.661
 61        0.863   1.799   0.000   2.661
 62        0.862   1.801   0.000   2.663
 63        0.863   1.794   0.000   2.657
 64        0.862   1.797   0.000   2.660
 65        0.862   1.797   0.000   2.660
 66        0.862   1.797   0.000   2.659
 67        0.863   1.801   0.000   2.664
 68        0.862   1.798   0.000   2.660
 69        0.862   1.797   0.000   2.660
 70        0.862   1.798   0.000   2.660
 71        0.862   1.798   0.000   2.660
 72        0.862   1.795   0.000   2.656
 73        0.862   1.797   0.000   2.659
 74        0.862   1.800   0.000   2.662
 75        0.862   1.799   0.000   2.660
 76        0.862   1.799   0.000   2.661
 77        0.861   1.798   0.000   2.659
 78        0.863   1.799   0.000   2.662
 79        0.863   1.799   0.000   2.662
 80        0.862   1.797   0.000   2.660
 81        0.862   1.797   0.000   2.659
 82        0.862   1.797   0.000   2.659
 83        0.863   1.799   0.000   2.662
 84        0.852   1.736   0.000   2.588
 85        0.852   1.736   0.000   2.588
 86        0.852   1.739   0.000   2.591
 87        0.851   1.736   0.000   2.586
 88        0.851   1.735   0.000   2.587
 89        0.851   1.735   0.000   2.587
 90        0.851   1.736   0.000   2.587
 91        0.852   1.737   0.000   2.589
 92        0.851   1.735   0.000   2.587
 93        0.851   1.735   0.000   2.587
 94        0.852   1.735   0.000   2.587
 95        0.852   1.735   0.000   2.587
 96        0.851   1.735   0.000   2.585
 97        0.851   1.736   0.000   2.587
 98        0.851   1.739   0.000   2.590
 99        0.851   1.736   0.000   2.588
100        0.851   1.738   0.000   2.589
101        0.851   1.735   0.000   2.586
102        0.852   1.736   0.000   2.588
103        0.852   1.736   0.000   2.588
104        0.851   1.735   0.000   2.586
105        0.851   1.735   0.000   2.586
106        0.851   1.736   0.000   2.588
107        0.852   1.737   0.000   2.589
108        1.243   2.628   0.000   3.871
109        1.243   2.629   0.000   3.872
110        1.243   2.616   0.000   3.859
111        1.255   2.599   0.000   3.854
112        1.243   2.625   0.000   3.868
113        1.243   2.626   0.000   3.869
114        1.242   2.629   0.000   3.871
115        1.242   2.631   0.000   3.873
116        1.243   2.627   0.000   3.871
117        1.244   2.627   0.000   3.871
118        1.243   2.625   0.000   3.867
119        1.243   2.626   0.000   3.869
120        1.242   2.625   0.000   3.867
121        1.243   2.625   0.000   3.868
122        1.244   2.615   0.000   3.859
123        1.242   2.620   0.000   3.862
124        1.243   2.615   0.000   3.858
125        1.242   2.619   0.000   3.861
126        1.243   2.628   0.000   3.872
127        1.244   2.628   0.000   3.872
128        1.243   2.627   0.000   3.870
129        1.243   2.628   0.000   3.870
130        1.242   2.628   0.000   3.870
131        1.243   2.628   0.000   3.871
132        1.258   2.549   0.000   3.807
133        1.260   2.548   0.000   3.808
134        1.256   2.547   0.000   3.803
135        1.255   2.559   0.000   3.814
136        1.259   2.546   0.000   3.805
137        1.260   2.547   0.000   3.806
138        1.258   2.550   0.000   3.808
139        1.258   2.552   0.000   3.810
140        1.259   2.540   0.000   3.799
141        1.259   2.551   0.000   3.810
142        1.257   2.546   0.000   3.803
143        1.258   2.555   0.000   3.813
144        1.594   3.532   0.000   5.126
145        1.594   3.532   0.000   5.126
146        1.594   3.532   0.000   5.126
147        1.594   3.532   0.000   5.126
148        1.594   3.532   0.000   5.126
149        1.594   3.533   0.000   5.126
150        1.560   3.586   0.000   5.146
151        1.560   3.586   0.000   5.146
152        1.560   3.588   0.000   5.149
153        1.560   3.584   0.000   5.145
154        1.560   3.585   0.000   5.145
155        1.560   3.585   0.000   5.145
156        1.560   3.586   0.000   5.146
157        1.560   3.586   0.000   5.146
158        1.560   3.586   0.000   5.146
159        1.560   3.584   0.000   5.144
160        1.560   3.587   0.000   5.147
161        1.560   3.586   0.000   5.146
162        1.566   3.466   0.000   5.032
------------------------------------------------
tot      156.838 295.287  97.235 549.360
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.000  -0.000
  2       -0.000  -0.000  -0.000  -0.000
  3        0.000   0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000   0.000  -0.000  -0.000
  6        0.000   0.000  -0.000   0.000
  7        0.000  -0.000  -0.000  -0.000
  8        0.000  -0.000  -0.000  -0.001
  9        0.000  -0.001  -0.031  -0.032
 10        0.003  -0.002  -0.518  -0.517
 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        0.004  -0.004   0.000   0.001
 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       -0.001  -0.002   0.000  -0.003
 50       -0.000  -0.000   0.000  -0.000
 51       -0.001  -0.003   0.000  -0.004
 52       -0.000  -0.000   0.000  -0.000
 53       -0.001  -0.003   0.000  -0.004
 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       -0.001  -0.002   0.000  -0.003
 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  -0.001   0.000  -0.001
 67       -0.000  -0.001   0.000  -0.001
 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       -0.000  -0.000   0.000  -0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000  -0.000   0.000  -0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000  -0.000   0.000  -0.000
 78        0.000  -0.000   0.000  -0.000
 79       -0.000  -0.000   0.000  -0.000
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 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   0.000
 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  -0.001   0.000  -0.001
111        0.000  -0.001   0.000  -0.001
112       -0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.001   0.000  -0.001
115       -0.000  -0.001   0.000  -0.001
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  -0.001   0.000  -0.001
121       -0.000  -0.002   0.000  -0.002
122       -0.001  -0.002   0.000  -0.003
123       -0.011  -0.041   0.000  -0.052
124       -0.000  -0.001   0.000  -0.001
125       -0.011  -0.041   0.000  -0.053
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  -0.002   0.000  -0.002
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   0.001   0.000   0.001
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       -0.001   0.002   0.000   0.001
142       -0.000   0.000   0.000   0.000
143       -0.001   0.002   0.000   0.001
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       -0.000  -0.000   0.000  -0.000
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  -0.000   0.000  -0.000
152       -0.000  -0.000   0.000  -0.000
153       -0.000  -0.001   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       -0.004  -0.239   0.000  -0.243
------------------------------------------------
tot       -0.027  -0.350  -0.550  -0.927
 

 total amount of memory used by VASP on root node   230087. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37260. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        264. kBytes
   wavefun   :      45012. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1921.170
                            User time (sec):     1911.355
                          System time (sec):        9.815
                         Elapsed time (sec):     1926.126
  
                   Maximum memory used (kb):      437204.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1058063
                          Major page faults:            8
                 Voluntary context switches:         8700
