 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.29  14:24:51
 running on  120 total cores
 distrk:  each k-point on  120 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Co 02Aug2007                  
 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 Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     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 Co 02Aug2007                  :
 energy of atom  2       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  3       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  8       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Co Cu  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 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 Co Cu  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.249  0.250  0.249- 142 2.22 136 2.22 140 2.22 146 2.23 144 2.23 138 2.23
   2  0.750  0.750  0.750- 147 2.17 139 2.17 145 2.18 137 2.21 143 2.22 141 2.22
   3  0.187  0.442  0.188- 134 1.97 112 1.98 132 1.98 148 2.17
   4  0.813  0.558  0.812- 133 1.97 113 1.97 135 1.98 149 2.16
   5  0.443  0.187  0.187- 124 1.97 116 1.98 122 1.98 150 2.17
   6  0.558  0.812  0.812- 125 1.98 117 1.98 123 1.98 151 2.16
   7  0.187  0.188  0.442- 118 1.97 120 1.98 130 1.98 152 2.17
   8  0.812  0.811  0.559- 121 1.97 131 1.97 119 1.98 153 2.16
   9  0.189  0.190  0.190- 114 1.95 126 1.95 128 1.95
  10  0.817  0.818  0.818- 166 1.75 115 2.04 129 2.04 127 2.04
  11  0.311  0.538  0.077-  63 1.09
  12  0.689  0.461  0.923-  64 1.09
  13  0.070  0.071  0.315-  65 1.09
  14  0.926  0.926  0.691-  66 1.09
  15  0.540  0.311  0.076-  67 1.09
  16  0.460  0.688  0.924-  68 1.09
  17  0.076  0.076  0.540-  69 1.09
  18  0.922  0.921  0.464-  70 1.09
  19  0.077  0.311  0.538-  71 1.09
  20  0.924  0.688  0.462-  72 1.09
  21  0.539  0.076  0.312-  73 1.09
  22  0.460  0.925  0.687-  74 1.09
  23  0.542  0.075  0.075-  75 1.09
  24  0.462  0.923  0.923-  76 1.09
  25  0.071  0.315  0.071-  77 1.09
  26  0.926  0.691  0.925-  78 1.09
  27  0.314  0.071  0.072-  79 1.09
  28  0.692  0.925  0.925-  80 1.09
  29  0.311  0.078  0.537-  81 1.09
  30  0.689  0.923  0.462-  82 1.09
  31  0.076  0.539  0.312-  83 1.09
  32  0.924  0.461  0.688-  84 1.09
  33  0.075  0.541  0.076-  85 1.09
  34  0.921  0.464  0.922-  86 1.09
  35  0.960  0.810  0.809- 111 1.10
  36  0.030  0.753  0.754- 111 1.10
  37  0.046  0.752  0.828- 111 1.10
  38  0.044  0.831  0.747- 111 1.10
  39  0.355  0.418  0.116- 112 1.37  63 1.40  43 1.42
  40  0.645  0.581  0.884- 113 1.37  64 1.40  44 1.42
  41  0.111  0.112  0.357- 114 1.37  65 1.41  45 1.42
  42  0.886  0.885  0.648- 115 1.37  66 1.41  46 1.42
  43  0.419  0.354  0.115- 116 1.37  67 1.41  39 1.42
  44  0.581  0.645  0.885- 117 1.37  68 1.40  40 1.42
  45  0.113  0.113  0.420- 118 1.37  69 1.41  41 1.42
  46  0.885  0.884  0.585- 119 1.36  70 1.40  42 1.42
  47  0.115  0.355  0.418- 120 1.37  71 1.40  59 1.42
  48  0.885  0.644  0.582- 121 1.37  72 1.40  60 1.42
  49  0.418  0.116  0.354- 122 1.37  73 1.41  57 1.42
  50  0.581  0.885  0.645- 123 1.37  74 1.40  58 1.42
  51  0.421  0.113  0.113- 124 1.37  75 1.41  55 1.42
  52  0.583  0.885  0.885- 125 1.37  76 1.40  56 1.42
  53  0.111  0.357  0.112- 126 1.36  77 1.41  61 1.42
  54  0.886  0.648  0.885- 127 1.37  78 1.41  62 1.42
  55  0.357  0.112  0.112- 128 1.36  79 1.41  51 1.42
  56  0.647  0.886  0.885- 129 1.37  80 1.41  52 1.42
  57  0.355  0.116  0.417- 130 1.37  81 1.40  49 1.42
  58  0.645  0.885  0.582- 131 1.37  82 1.40  50 1.42
  59  0.115  0.418  0.355- 132 1.37  83 1.40  47 1.42
  60  0.885  0.581  0.645- 133 1.37  84 1.40  48 1.42
  61  0.112  0.421  0.113- 134 1.37  85 1.41  53 1.42
  62  0.885  0.584  0.884- 135 1.36  86 1.40  54 1.42
  63  0.360  0.489  0.077-  11 1.09  87 1.38  39 1.40
  64  0.640  0.510  0.923-  12 1.09  88 1.38  40 1.40
  65  0.072  0.073  0.363-  13 1.09  89 1.38  41 1.41
  66  0.925  0.924  0.643-  14 1.09  90 1.38  42 1.41
  67  0.490  0.360  0.077-  15 1.09  91 1.38  43 1.41
  68  0.510  0.640  0.924-  16 1.09  92 1.38  44 1.40
  69  0.075  0.076  0.491-  17 1.09  93 1.38  45 1.41
  70  0.922  0.922  0.514-  18 1.09  94 1.38  46 1.40
  71  0.077  0.360  0.489-  19 1.09  95 1.38  47 1.40
  72  0.923  0.639  0.511-  20 1.09  96 1.38  48 1.40
  73  0.490  0.077  0.360-  21 1.09  97 1.38  49 1.41
  74  0.509  0.924  0.639-  22 1.09  98 1.38  50 1.40
  75  0.492  0.075  0.075-  23 1.09  99 1.38  51 1.41
  76  0.512  0.923  0.923-  24 1.09 100 1.38  52 1.40
  77  0.072  0.363  0.073-  25 1.09 101 1.38  53 1.41
  78  0.925  0.643  0.924-  26 1.09 102 1.38  54 1.41
  79  0.362  0.073  0.073-  27 1.09 103 1.38  55 1.41
  80  0.643  0.924  0.924-  28 1.09 104 1.38  56 1.41
  81  0.359  0.078  0.488-  29 1.09 105 1.38  57 1.40
  82  0.640  0.923  0.511-  30 1.09 106 1.38  58 1.40
  83  0.077  0.489  0.360-  31 1.09 107 1.38  59 1.40
  84  0.923  0.510  0.640-  32 1.09 108 1.38  60 1.40
  85  0.075  0.492  0.075-  33 1.09 109 1.38  61 1.41
  86  0.922  0.513  0.922-  34 1.09 110 1.38  62 1.40
  87  0.430  0.493  0.039- 155 1.38  63 1.38  91 1.43
  88  0.570  0.505  0.962- 154 1.38  64 1.38  92 1.43
  89  0.036  0.036  0.433- 156 1.38  65 1.38  93 1.43
  90  0.961  0.961  0.573- 157 1.38  66 1.38  94 1.43
  91  0.494  0.430  0.039- 154 1.38  67 1.38  87 1.43
  92  0.506  0.569  0.962- 155 1.38  68 1.38  88 1.43
  93  0.037  0.037  0.497- 157 1.38  69 1.38  89 1.43
  94  0.960  0.960  0.509- 156 1.38  70 1.38  90 1.43
  95  0.039  0.430  0.494- 159 1.38  71 1.38 107 1.43
  96  0.962  0.569  0.506- 158 1.38  72 1.38 108 1.43
  97  0.494  0.039  0.430- 161 1.38  73 1.38 105 1.43
  98  0.505  0.962  0.569- 160 1.38  74 1.38 106 1.43
  99  0.497  0.037  0.037- 163 1.38  75 1.38 103 1.43
 100  0.508  0.960  0.960- 162 1.38  76 1.38 104 1.43
 101  0.036  0.433  0.036- 164 1.38  77 1.38 109 1.43
 102  0.961  0.573  0.961- 165 1.38  78 1.38 110 1.43
 103  0.433  0.036  0.036- 162 1.38  79 1.38  99 1.43
 104  0.573  0.961  0.961- 163 1.38  80 1.38 100 1.43
 105  0.430  0.039  0.493- 160 1.38  81 1.38  97 1.43
 106  0.570  0.962  0.506- 161 1.38  82 1.38  98 1.43
 107  0.039  0.494  0.430- 158 1.38  83 1.38  95 1.43
 108  0.962  0.505  0.570- 159 1.38  84 1.38  96 1.43
 109  0.037  0.497  0.037- 165 1.38  85 1.38 101 1.43
 110  0.960  0.509  0.960- 164 1.38  86 1.38 102 1.43
 111  0.020  0.787  0.784-  37 1.10  38 1.10  36 1.10  35 1.10
 112  0.295  0.394  0.158- 136 1.34  39 1.37   3 1.98
 113  0.704  0.606  0.842- 137 1.34  40 1.37   4 1.97
 114  0.152  0.153  0.297- 138 1.34  41 1.37   9 1.95
 115  0.845  0.843  0.707- 139 1.33  42 1.37  10 2.04
 116  0.394  0.295  0.157- 136 1.34  43 1.37   5 1.98
 117  0.605  0.704  0.842- 137 1.34  44 1.37   6 1.98
 118  0.155  0.156  0.396- 138 1.34  45 1.37   7 1.97
 119  0.843  0.842  0.608- 139 1.34  46 1.36   8 1.98
 120  0.157  0.296  0.393- 140 1.34  47 1.37   7 1.98
 121  0.842  0.704  0.606- 141 1.34  48 1.37   8 1.97
 122  0.394  0.158  0.295- 142 1.34  49 1.37   5 1.98
 123  0.605  0.843  0.704- 143 1.34  50 1.37   6 1.98
 124  0.397  0.155  0.155- 144 1.34  51 1.37   5 1.97
 125  0.606  0.843  0.843- 145 1.34  52 1.37   6 1.98
 126  0.152  0.297  0.153- 146 1.34  53 1.36   9 1.95
 127  0.844  0.707  0.843- 147 1.33  54 1.37  10 2.04
 128  0.297  0.153  0.153- 144 1.34  55 1.36   9 1.95
 129  0.707  0.844  0.844- 145 1.33  56 1.37  10 2.04
 130  0.295  0.158  0.393- 142 1.34  57 1.37   7 1.98
 131  0.704  0.842  0.606- 143 1.34  58 1.37   8 1.97
 132  0.157  0.394  0.295- 140 1.34  59 1.37   3 1.98
 133  0.842  0.605  0.704- 141 1.34  60 1.37   4 1.97
 134  0.154  0.396  0.155- 146 1.34  61 1.37   3 1.97
 135  0.843  0.608  0.842- 147 1.34  62 1.36   4 1.98
 136  0.321  0.320  0.182- 112 1.34 116 1.34   1 2.22
 137  0.679  0.679  0.818- 113 1.34 117 1.34   2 2.21
 138  0.178  0.179  0.322- 114 1.34 118 1.34   1 2.23
 139  0.820  0.819  0.682- 115 1.33 119 1.34   2 2.17
 140  0.181  0.321  0.320- 120 1.34 132 1.34   1 2.22
 141  0.818  0.679  0.679- 121 1.34 133 1.34   2 2.22
 142  0.321  0.182  0.320- 130 1.34 122 1.34   1 2.22
 143  0.679  0.818  0.679- 131 1.34 123 1.34   2 2.22
 144  0.323  0.178  0.178- 128 1.34 124 1.34   1 2.23
 145  0.680  0.820  0.819- 129 1.33 125 1.34   2 2.18
 146  0.178  0.323  0.179- 126 1.34 134 1.34   1 2.23
 147  0.820  0.681  0.819- 127 1.33 135 1.34   2 2.17
 148  0.149  0.561  0.150-   3 2.17
 149  0.853  0.440  0.850-   4 2.16
 150  0.562  0.149  0.150-   5 2.17
 151  0.438  0.851  0.852-   6 2.16
 152  0.149  0.150  0.560-   7 2.17
 153  0.852  0.850  0.441-   8 2.16
 154  0.564  0.436  0.000-  88 1.38  91 1.38
 155  0.436  0.563  0.001-  92 1.38  87 1.38
 156  0.998  0.997  0.440-  94 1.38  89 1.38
 157  1.000  1.000  0.566-  90 1.38  93 1.38
 158  0.001  0.563  0.437-  96 1.38 107 1.38
 159  0.000  0.436  0.563- 108 1.38  95 1.38
 160  0.436  0.001  0.563-  98 1.38 105 1.38
 161  0.564  0.000  0.436- 106 1.38  97 1.38
 162  0.439  0.998  0.998- 103 1.38 100 1.38
 163  0.567  1.000  1.000- 104 1.38  99 1.38
 164  0.997  0.439  0.997- 110 1.38 101 1.38
 165  1.000  0.566  0.999- 102 1.38 109 1.38
 166  0.840  0.855  0.856-  10 1.75
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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 =    166
   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=  24568
   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 =               2   6   2  28  73  36   6  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.77, 12.71, 12.70 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.53, 25.43, 25.40 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   163 NGY =  163 NGZ =  164
 SYSTEM =  unknown system                          
 POSCAR =  Zn Co 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.  40.68 40.85 40.89*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   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=  -0.109E-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 58.93 63.55  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  12.00  9.00 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 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     720.0000    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.               =      46.22       311.94
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.743920  1.405805  7.529691  0.553417
  Thomas-Fermi vector in A             =   1.839149
 
 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           90
 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 :     7673.24
      direct lattice vectors                 reciprocal lattice vectors
    21.877900000  0.000000000  0.000000000     0.045708226 -0.025212732 -0.017986573
    10.610436316 19.235687281  0.000000000     0.000000000  0.051986705 -0.017741575
    10.607301197  6.222503788 18.233300808     0.000000000  0.000000000  0.054844705

  length of vectors
    21.877900000 21.968000000 21.992900000     0.055212685  0.054930692  0.054844705


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7673.24
      direct lattice vectors                 reciprocal lattice vectors
    21.877900000  0.000000000  0.000000000     0.045708226 -0.025212732 -0.017986573
    10.610436316 19.235687281  0.000000000     0.000000000  0.051986705 -0.017741575
    10.607301197  6.222503788 18.233300808     0.000000000  0.000000000  0.054844705

  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) 
   0.24927913  0.24970506  0.24924665
   0.74958980  0.74988295  0.74985741
   0.18695261  0.44219674  0.18770079
   0.81255613  0.55842580  0.81170877
   0.44282577  0.18730250  0.18720259
   0.55778162  0.81206798  0.81201014
   0.18701060  0.18800731  0.44155107
   0.81227231  0.81136597  0.55933603
   0.18919329  0.19020942  0.19018644
   0.81740460  0.81761695  0.81762705
   0.31114803  0.53812505  0.07688792
   0.68906439  0.46123761  0.92328786
   0.07049992  0.07071131  0.31544011
   0.92621620  0.92597385  0.69060338
   0.53952863  0.31129657  0.07607501
   0.46024714  0.68765439  0.92441646
   0.07570754  0.07646593  0.54040449
   0.92197071  0.92118875  0.46449238
   0.07653769  0.31140911  0.53788868
   0.92393951  0.68758372  0.46177905
   0.53942469  0.07590913  0.31156405
   0.45970821  0.92491105  0.68748114
   0.54186031  0.07543323  0.07544099
   0.46211427  0.92276479  0.92266689
   0.07050588  0.31509947  0.07117389
   0.92619841  0.69071551  0.92537176
   0.31418595  0.07144827  0.07155866
   0.69173156  0.92509414  0.92492329
   0.31065549  0.07753146  0.53744603
   0.68850041  0.92325064  0.46165053
   0.07611072  0.53863597  0.31209262
   0.92372573  0.46069345  0.68792119
   0.07544483  0.54102654  0.07578119
   0.92129576  0.46396133  0.92195674
   0.96045111  0.81043523  0.80928550
   0.03048540  0.75343573  0.75367143
   0.04556190  0.75177822  0.82773173
   0.04400169  0.83084986  0.74717786
   0.35474501  0.41779376  0.11562601
   0.64501864  0.58148625  0.88436404
   0.11130408  0.11206070  0.35698658
   0.88597085  0.88498446  0.64822951
   0.41855474  0.35438210  0.11541223
   0.58115776  0.64483488  0.88457219
   0.11252869  0.11340401  0.42023074
   0.88509931  0.88405601  0.58459241
   0.11528442  0.35482658  0.41777730
   0.88456603  0.64439846  0.58184028
   0.41844325  0.11562227  0.35415449
   0.58066928  0.88488627  0.64492085
   0.42082295  0.11295169  0.11287275
   0.58307115  0.88506392  0.88476315
   0.11126687  0.35715919  0.11203860
   0.88566285  0.64804220  0.88500813
   0.35687248  0.11203255  0.11197431
   0.64742894  0.88558174  0.88524813
   0.35458324  0.11598919  0.41734491
   0.64455717  0.88454044  0.58172766
   0.11520755  0.41825542  0.35462318
   0.88453341  0.58100527  0.64503952
   0.11243121  0.42061451  0.11316786
   0.88464939  0.58425003  0.88440546
   0.35969162  0.48891090  0.07718582
   0.64035094  0.51027642  0.92309051
   0.07245403  0.07282571  0.36291945
   0.92465435  0.92424909  0.64271324
   0.48999153  0.35952496  0.07670733
   0.50986549  0.63952619  0.92365002
   0.07512086  0.07578613  0.49146830
   0.92248399  0.92169593  0.51355379
   0.07687594  0.35974936  0.48893717
   0.92342288  0.63933362  0.51079942
   0.48979819  0.07673895  0.35957351
   0.50934659  0.92402810  0.63949275
   0.49232964  0.07514839  0.07515324
   0.51190393  0.92281752  0.92265602
   0.07240321  0.36280824  0.07300545
   0.92450993  0.64266962  0.92396401
   0.36225841  0.07317156  0.07322840
   0.64284049  0.92415003  0.92394135
   0.35933053  0.07761475  0.48847746
   0.63982875  0.92314927  0.51061301
   0.07669198  0.48932580  0.36005724
   0.92331322  0.50986906  0.63981696
   0.07497090  0.49184407  0.07538070
   0.92197018  0.51312912  0.92220573
   0.43009544  0.49349887  0.03907128
   0.57001097  0.50548173  0.96151672
   0.03582219  0.03596410  0.43302260
   0.96146703  0.96121653  0.57261026
   0.49439877  0.42968272  0.03882515
   0.50564416  0.56931310  0.96176567
   0.03707980  0.03739114  0.49662622
   0.96037294  0.95989816  0.50884105
   0.03890502  0.42982086  0.49382143
   0.96167046  0.56921173  0.50606110
   0.49402933  0.03891174  0.42973477
   0.50510006  0.96204699  0.56933579
   0.49696982  0.03709743  0.03718094
   0.50798460  0.96049512  0.96047100
   0.03570450  0.43290582  0.03600482
   0.96132528  0.57251714  0.96100950
   0.43258919  0.03618802  0.03629553
   0.57256891  0.96124452  0.96120013
   0.42966578  0.03935190  0.49333619
   0.56950159  0.96160469  0.50570361
   0.03887430  0.49372630  0.43021240
   0.96162902  0.50529727  0.56971722
   0.03699957  0.49672590  0.03710401
   0.96006395  0.50854824  0.96010447
   0.02016336  0.78654395  0.78438896
   0.29519650  0.39371057  0.15758040
   0.70441544  0.60571567  0.84196274
   0.15244847  0.15344235  0.29729711
   0.84452120  0.84322825  0.70738096
   0.39438550  0.29508351  0.15727680
   0.60521079  0.70418799  0.84223821
   0.15452171  0.15566949  0.39581337
   0.84319020  0.84195772  0.60830858
   0.15709131  0.29556927  0.39344558
   0.84236725  0.70369730  0.60609224
   0.39437304  0.15751882  0.29481754
   0.60474077  0.84259109  0.70424978
   0.39663310  0.15505628  0.15486201
   0.60645437  0.84318045  0.84284026
   0.15247609  0.29749871  0.15342990
   0.84426072  0.70722107  0.84318339
   0.29705547  0.15342561  0.15325850
   0.70652268  0.84393873  0.84352557
   0.29511697  0.15803389  0.39311392
   0.70398219  0.84212682  0.60602484
   0.15697802  0.39416146  0.29525060
   0.84234855  0.60524279  0.70428628
   0.15445014  0.39633893  0.15536145
   0.84276936  0.60793140  0.84232724
   0.32054033  0.32026256  0.18157983
   0.67901902  0.67911926  0.81767591
   0.17762480  0.17880441  0.32228248
   0.81987088  0.81852577  0.68168642
   0.18116271  0.32068745  0.32011384
   0.81799314  0.67866718  0.67937632
   0.32051815  0.18198149  0.31979290
   0.67856349  0.81794859  0.67930727
   0.32257531  0.17846407  0.17820160
   0.68038520  0.81955099  0.81914327
   0.17762942  0.32267898  0.17860623
   0.81953574  0.68142970  0.81867336
   0.14908004  0.56114484  0.15007701
   0.85286226  0.43961657  0.85011289
   0.56238955  0.14930368  0.14952441
   0.43839389  0.85078702  0.85151998
   0.14930478  0.15031037  0.56031942
   0.85180516  0.84986306  0.44070404
   0.56396335  0.43617163  0.00016269
   0.43619693  0.56284757  0.00068993
   0.99751360  0.99722357  0.43954185
   0.99987134  0.99998499  0.56600514
   0.00050220  0.56298316  0.43683524
   0.00046909  0.43607679  0.56314742
   0.43566984  0.00102538  0.56268178
   0.56353221  0.00007891  0.43642570
   0.43850635  0.99786474  0.99807074
   0.56653931  0.99950883  0.99966707
   0.99731506  0.43921185  0.99748304
   0.99992502  0.56610365  0.99942928
   0.83989541  0.85460280  0.85594640
 
 position of ions in cartesian coordinates  (Angst):
  10.74701779  6.35418669  4.54458921
  32.30999945 19.09050454 13.67237575
  10.77302959  9.67392704  3.42240500
  32.31220250 15.79256489 14.80013011
  13.66117339  4.76776113  3.41332121
  29.43272218 20.67342193 14.80562512
  10.76990406  6.36400308  8.05093344
  32.31280505 19.08765258 10.19854209
   8.17472153  4.84224466  3.46772653
  35.23118495 20.81511128 14.90803988
  13.33258047 10.82964056  1.40192056
  29.76280645 14.61738461 16.83458524
   5.63863624  3.32300799  5.75151440
  37.41408992 22.10902557 12.59197909
  15.91369640  6.46138046  1.38709847
  27.17111797 18.97968975 16.85516342
   8.19989202  4.83354365  9.85335757
  34.87200816 20.61000428  8.46922922
  10.68421766  9.33718267  9.80748607
  32.40764904 16.09956735  8.41975633
  15.91176212  3.39887276  5.68084098
  27.16347958 22.06915369 12.53505046
  13.45537055  1.92044193  1.37553819
  29.68803249 23.49131313 16.82326288
   5.64082627  6.50403467  1.29773492
  37.40776609 19.04451676 16.87258162
   8.39087046  1.81963067  1.30475056
  34.76022636 23.55016021 16.86440466
  13.31998412  4.83563079  9.79941507
  29.75590154 20.63198281  8.41741302
  10.69076581 12.30303054  5.69047868
  32.39432500 13.14234743 12.54307405
   8.19493595 10.87856596  1.38174114
  34.85832142 14.66149437 16.81031459
  38.19605983 20.62506069 14.75594592
  16.65565833 19.18257747 13.74191790
  17.75349357 19.61153465 15.09228169
  17.70388465 20.63128515 13.62351871
  13.42052988  8.75603330  2.10824379
  29.66219177 16.68824617 16.12487557
   7.41077671  4.37691494  6.50904376
  35.64921849 21.05689495 11.81936365
  14.14145973  7.53493635  2.10434590
  28.93941435 17.90809583 16.12867080
   8.12267146  4.79629147  7.66219345
  34.94528194 20.64305351 10.65904931
  10.71853560  9.42495393  7.61745922
  32.36155112 16.01595052 10.60886887
  14.13808563  4.42780151  6.45740529
  28.93372356 21.03441796 11.75903585
  11.60246447  2.87505459  2.05804280
  31.53223593 22.53025477 16.13215265
   7.41232744  7.56736304  2.04283342
  35.64000156 17.97250359 16.13661941
  10.18407995  2.85178364  2.04166120
  32.95088795 22.54323329 16.14099552
  13.41513576  4.82806215  7.60957530
  29.65747781 20.63454585 10.60681550
  10.71996661 10.25207463  6.46595115
  32.35858132 15.18979645 11.76119955
   8.12306774  8.79499664  2.06342363
  34.93457375 16.74166724 16.12563076
  13.87558858  9.88482626  1.40735219
  29.21528835 15.55945181 16.83098695
   6.20745040  3.65912011  6.61721941
  36.85363441 21.77785197 11.71878393
  15.34836011  7.39302142  1.39862784
  27.73787215 18.04914162 16.84118869
   7.66076281  4.51596164  8.96108932
  35.40902816 20.92504511  9.36378079
  10.68528560  9.96243960  8.91493846
  32.40436527 15.47647286  9.31355951
  15.34409400  3.71357399  6.55621199
  27.73106730 21.75356155 11.66006366
  12.36566895  1.91317219  1.37029160
  30.77776983 23.49225972 16.82306470
   6.20797473  7.43314264  1.33113042
  36.84610544 18.11156133 16.84691373
   9.47859121  1.86316924  1.33519546
  33.67015915 23.52588945 16.84650051
  13.86635119  4.53252587  8.90655640
  29.20935196 20.93470211  9.31016058
  10.68905529 11.65297553  6.56503190
  32.39681874 13.78894526 11.66597510
   7.65847188  9.93001551  1.37443903
  35.39740921 15.60881992 16.81485446
  15.06026418  9.73591110  0.71239846
  28.03312201 15.70632980 17.53162351
   5.75851017  3.38627888  7.89543136
  37.30765569 22.05273007 10.44057503
  15.78735802  8.50683212  0.70791059
  27.30483084 16.93571931 17.53616269
   6.47582822  3.80950276  9.05513519
  36.59331180 21.63056625  9.27785185
  10.64985976 11.34070546  9.00399475
  32.44685741 14.09814586  9.22716428
  15.77952085  3.42252026  7.83548330
  27.29738312 22.04832920 10.38087071
  11.66066527  0.94495308  0.67793121
  31.49291363 24.45231811 17.51255661
   5.75637301  8.55128109  0.65648679
  37.30015206 16.99264584 17.52237525
  10.23311127  0.92195053  0.66178723
  32.92156846 24.47127055 17.52585117
  15.05069128  3.82674717  8.99514713
  28.02669471 21.64386968  9.22064600
  10.65253212 12.17416308  7.84419215
  32.44301022 13.26480788 10.38782542
   6.47352472  9.78574387  0.67652854
  36.58421909 15.75652854 17.50587355
  17.10695638 20.01057672 14.30199978
  12.30722327  8.55383808  2.87321080
  30.76899042 16.89047350 15.35175984
   8.11686265  4.80150139  5.42070769
  34.92677290 20.62175558 12.89788983
  13.42757379  6.65478958  2.86767521
  29.64635750 18.78637051 15.35678270
   9.23084333  5.45735977  7.21698418
  33.83328201 19.98083788 11.09147332
  10.74634250  8.13369463  7.17381153
  32.32476479 17.30751240 11.05106212
  13.42661574  4.86448597  5.37549687
  29.64090666 20.59001555 12.84079799
  11.96538202  3.94624356  2.82364564
  31.15472118 21.46373224 15.36776005
   8.11992501  6.67731036  2.79753357
  34.91847596 18.85059525 15.37401633
   9.75252159  3.90489859  2.79440828
  33.35932051 21.48258259 15.38025554
  12.30322583  5.48604338  7.16776439
  30.76527301 19.96988005 11.04983326
  10.74838653  9.41916462  5.38339300
  32.32128417 16.02468515 12.84146358
   9.23233936  8.59058894  2.83275208
  33.82325989 16.93536277 15.35840600
  12.33694672  7.29035158  3.31079966
  30.73459652 18.15131712 14.90893083
   9.20179773  5.44482972  5.87627335
  33.85282173 19.98670203 12.42939349
  10.76163746  8.16055317  5.83673193
  32.30327619 17.28205133 12.38727272
  12.33530656  5.49045154  5.83088007
  30.72995253 19.96079539 12.38601380
  10.84109022  4.54173921  3.24920345
  32.27009229 20.86174860 14.93568566
   9.20445350  7.31832996  3.25658107
  33.84390230 18.20196675 14.92711760
  10.80746181 11.72786145  2.73639924
  32.34076228 13.74615745 15.50036404
  15.47413004  3.80237511  2.72632363
  27.65068820 21.66405946 15.52602003
  10.80481054  6.37791296 10.21647260
  32.32780664 19.08998268  8.03548938
  16.96803090  8.39107344  0.00296642
  15.52244935 10.83105293  0.01257967
  37.06683278 21.91733154  8.01429872
  38.48914925 22.75736762 10.32014197
  10.61812704 13.54757705  7.96494837
  10.61070202 11.89242375 10.26803628
  15.51095604  3.52101331 10.25954615
  16.95903743  2.71717856  7.95748110
  30.76821529 25.40511300 18.19812398
  33.60368487 25.44667151 18.22723043
  37.05999150 14.65538373 18.18740841
  38.48411367 17.10834519 18.22289470
  36.52213750 21.76500186 15.60672814
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  103318

 maximum and minimum number of plane-waves per node :      8614     8606

 maximum number of plane-waves:    103318
 maximum index in each direction: 
   IXMAX=   40   IYMAX=   40   IZMAX=   40
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 152
 NGY is ok and might be reduce to 152
 NGZ is ok and might be reduce to 162

 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   195388. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32824. kBytes
   fftplans  :      19586. kBytes
   grid      :      75264. kBytes
   one-center:        217. kBytes
   wavefun   :      37497. kBytes
 
     INWAV:  cpu time    6.0913: real time    6.0982
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 81   NGY = 81   NGZ = 81
  (NGX  =336   NGY  =336   NGZ  =336)
  gives a total of 531441 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    0.0100: real time    0.0100


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


    POTLOK:  cpu time    1.1535: real time    1.1540
    SETDIJ:  cpu time    0.0378: real time    0.0385
    TRIAL :  cpu time    9.1031: real time    9.1111
    CORREC:  cpu time    4.1042: real time    4.1062
    CHARGE:  cpu time    1.1746: real time    1.1745
    --------------------------------------------
      LOOP:  cpu time   15.5889: real time   15.6002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197818E+04  (-0.3087523E-06)
 number of electron     719.9999996 magnetization      20.0000007
 augmentation part       79.1796229 magnetization      12.6350590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       328.82767061
  Ewald energy   TEWEN  =     70602.22952470
  -Hartree energ DENC   =   -105117.61273476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2607.30485514
  PAW double counting   =     69553.65430721   -70579.23698767
  entropy T*S    EENTRO =        -0.00006376
  eigenvalues    EBANDS =     -8446.58542947
  atomic energy  EATOM  =     39853.60050518
  ---------------------------------------------------
  free energy    TOTEN  =     -1197.81835107 eV

  energy without entropy =    -1197.81828731  energy(sigma->0) =    -1197.81831919


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




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


    POTLOK:  cpu time    1.0413: real time    1.0414
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time    8.9703: real time    8.9703
    CORREC:  cpu time    4.0990: real time    4.0990
    CHARGE:  cpu time    1.1758: real time    1.1758
    --------------------------------------------
      LOOP:  cpu time   15.3218: real time   15.3222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3096502E-06  (-0.2008130E-06)
 number of electron     719.9999996 magnetization      20.0000007
 augmentation part       79.1797201 magnetization      12.6350726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       328.82767061
  Ewald energy   TEWEN  =     70602.22952470
  -Hartree energ DENC   =   -105117.60882705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2607.30513937
  PAW double counting   =     69553.65575773   -70579.23857987
  entropy T*S    EENTRO =        -0.00006555
  eigenvalues    EBANDS =     -8446.58947831
  atomic energy  EATOM  =     39853.60050518
  ---------------------------------------------------
  free energy    TOTEN  =     -1197.81835138 eV

  energy without entropy =    -1197.81828583  energy(sigma->0) =    -1197.81831861


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


  average scaling for gradient   0.9993


 average (electrostatic) potential at core
  the test charge radii are     0.9521  1.0452  0.9430  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.9358       2 -41.8721       3 -92.1273       4 -92.2528       5 -92.1219
       6 -92.2531       7 -92.1298       8 -92.2489       9 -73.1260      10 -75.0856
      11 -41.2468      12 -41.3000      13 -41.5440      14 -41.3497      15 -41.2488
      16 -41.2927      17 -41.2631      18 -41.3006      19 -41.2478      20 -41.2889
      21 -41.2495      22 -41.2988      23 -41.2496      24 -41.2900      25 -41.5445
      26 -41.3430      27 -41.5356      28 -41.2664      29 -41.2466      30 -41.2941
      31 -41.2499      32 -41.2903      33 -41.2626      34 -41.2971      35 -39.8046
      36 -39.9625      37 -39.9300      38 -39.9356      39 -58.8201      40 -58.8739
      41 -58.7805      42 -58.8352      43 -58.8223      44 -58.8745      45 -58.8044
      46 -58.8462      47 -58.8202      48 -58.8682      49 -58.8236      50 -58.8786
      51 -58.7964      52 -58.8304      53 -58.7791      54 -58.8297      55 -58.7694
      56 -58.8056      57 -58.8207      58 -58.8753      59 -58.8216      60 -58.8708
      61 -58.8042      62 -58.8434      63 -58.0388      64 -58.0797      65 -58.1469
      66 -58.0988      67 -58.0446      68 -58.0764      69 -58.0630      70 -58.0721
      71 -58.0404      72 -58.0700      73 -58.0447      74 -58.0821      75 -58.0524
      76 -58.0561      77 -58.1463      78 -58.0929      79 -58.1335      80 -58.0638
      81 -58.0400      82 -58.0777      83 -58.0406      84 -58.0747      85 -58.0612
      86 -58.0701      87 -59.6710      88 -59.7051      89 -59.7091      90 -59.7077
      91 -59.6742      92 -59.7034      93 -59.6894      94 -59.7051      95 -59.6718
      96 -59.6981      97 -59.6749      98 -59.7062      99 -59.6771     100 -59.6884
     101 -59.7080     102 -59.7037     103 -59.6954     104 -59.6853     105 -59.6727
     106 -59.7040     107 -59.6714     108 -59.7008     109 -59.6874     110 -59.7036
     111 -56.2964     112 -73.7552     113 -73.8286     114 -73.6394     115 -73.6803
     116 -73.7537     117 -73.8238     118 -73.6823     119 -73.7818     120 -73.7565
     121 -73.8213     122 -73.7542     123 -73.8249     124 -73.6713     125 -73.7595
     126 -73.6395     127 -73.6767     128 -73.6316     129 -73.6561     130 -73.7586
     131 -73.8288     132 -73.7536     133 -73.8221     134 -73.6797     135 -73.7798
     136 -74.2008     137 -74.2589     138 -74.1334     139 -74.2624     140 -74.2007
     141 -74.2503     142 -74.2035     143 -74.2612     144 -74.1287     145 -74.2486
     146 -74.1358     147 -74.2588     148 -98.0690     149 -98.1788     150 -98.0604
     151 -98.1664     152 -98.0760     153 -98.1731     154 -81.1291     155 -81.1289
     156 -81.1611     157 -81.1255     158 -81.1269     159 -81.1266     160 -81.1293
     161 -81.1289     162 -81.1467     163 -81.1018     164 -81.1597     165 -81.1240
     166 -78.6710
 
 
 
 E-fermi :  -3.3540     XC(G=0):  -2.7666     alpha+bet : -1.9572


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.0771      1.00000
      2     -27.0764      1.00000
      3     -27.0753      1.00000
      4     -27.0744      1.00000
      5     -27.0742      1.00000
      6     -27.0545      1.00000
      7     -26.6107      1.00000
      8     -26.5441      1.00000
      9     -26.5423      1.00000
     10     -26.5251      1.00000
     11     -26.5169      1.00000
     12     -26.4769      1.00000
     13     -26.4737      1.00000
     14     -26.4657      1.00000
     15     -26.4642      1.00000
     16     -26.3642      1.00000
     17     -26.3335      1.00000
     18     -26.3268      1.00000
     19     -26.1998      1.00000
     20     -26.1992      1.00000
     21     -26.1980      1.00000
     22     -26.1975      1.00000
     23     -26.1967      1.00000
     24     -26.1756      1.00000
     25     -21.4874      1.00000
     26     -21.4848      1.00000
     27     -21.4801      1.00000
     28     -21.4148      1.00000
     29     -21.4130      1.00000
     30     -21.3800      1.00000
     31     -21.3595      1.00000
     32     -21.3113      1.00000
     33     -21.3083      1.00000
     34     -21.3046      1.00000
     35     -21.2936      1.00000
     36     -21.2299      1.00000
     37     -21.2236      1.00000
     38     -21.0442      1.00000
     39     -21.0274      1.00000
     40     -21.0263      1.00000
     41     -21.0201      1.00000
     42     -21.0162      1.00000
     43     -21.0009      1.00000
     44     -20.4727      1.00000
     45     -20.4328      1.00000
     46     -20.4319      1.00000
     47     -20.4168      1.00000
     48     -20.4036      1.00000
     49     -20.3914      1.00000
     50     -18.9568      1.00000
     51     -18.8597      1.00000
     52     -18.8581      1.00000
     53     -18.8414      1.00000
     54     -18.8098      1.00000
     55     -18.8014      1.00000
     56     -18.4908      1.00000
     57     -18.4901      1.00000
     58     -18.4859      1.00000
     59     -18.4794      1.00000
     60     -18.4773      1.00000
     61     -18.4644      1.00000
     62     -17.9807      1.00000
     63     -17.8620      1.00000
     64     -17.8601      1.00000
     65     -17.8477      1.00000
     66     -17.8141      1.00000
     67     -17.8059      1.00000
     68     -17.7874      1.00000
     69     -17.7817      1.00000
     70     -17.7741      1.00000
     71     -17.6838      1.00000
     72     -17.6759      1.00000
     73     -17.6666      1.00000
     74     -17.5290      1.00000
     75     -17.5284      1.00000
     76     -17.5229      1.00000
     77     -17.5057      1.00000
     78     -17.5041      1.00000
     79     -17.4921      1.00000
     80     -15.7454      1.00000
     81     -15.7127      1.00000
     82     -15.7120      1.00000
     83     -15.6807      1.00000
     84     -15.6459      1.00000
     85     -15.6248      1.00000
     86     -15.6167      1.00000
     87     -15.6112      1.00000
     88     -15.6092      1.00000
     89     -15.5984      1.00000
     90     -15.5704      1.00000
     91     -15.5611      1.00000
     92     -15.3804      1.00000
     93     -15.3352      1.00000
     94     -15.3315      1.00000
     95     -15.3211      1.00000
     96     -15.3193      1.00000
     97     -15.3124      1.00000
     98     -15.2800      1.00000
     99     -14.2835      1.00000
    100     -14.2832      1.00000
    101     -14.2304      1.00000
    102     -14.1298      1.00000
    103     -14.0883      1.00000
    104     -14.0816      1.00000
    105     -14.0767      1.00000
    106     -14.0162      1.00000
    107     -14.0123      1.00000
    108     -14.0048      1.00000
    109     -13.9934      1.00000
    110     -13.9795      1.00000
    111     -13.9367      1.00000
    112     -13.8279      1.00000
    113     -13.8255      1.00000
    114     -13.7972      1.00000
    115     -13.7475      1.00000
    116     -13.7349      1.00000
    117     -13.2778      1.00000
    118     -13.2771      1.00000
    119     -13.2253      1.00000
    120     -13.1433      1.00000
    121     -13.1343      1.00000
    122     -13.0992      1.00000
    123     -13.0925      1.00000
    124     -13.0365      1.00000
    125     -13.0335      1.00000
    126     -13.0097      1.00000
    127     -12.9536      1.00000
    128     -12.9423      1.00000
    129     -12.6691      1.00000
    130     -12.2704      1.00000
    131     -12.2699      1.00000
    132     -12.2627      1.00000
    133     -12.2137      1.00000
    134     -12.2060      1.00000
    135     -11.7983      1.00000
    136     -11.2887      1.00000
    137     -11.2828      1.00000
    138     -11.2783      1.00000
    139     -11.1957      1.00000
    140     -11.1892      1.00000
    141     -11.1126      1.00000
    142     -11.0163      1.00000
    143     -11.0033      1.00000
    144     -11.0012      1.00000
    145     -10.9910      1.00000
    146     -10.9610      1.00000
    147     -10.9599      1.00000
    148     -10.8861      1.00000
    149     -10.8841      1.00000
    150     -10.8702      1.00000
    151     -10.8311      1.00000
    152     -10.8266      1.00000
    153     -10.8193      1.00000
    154     -10.7943      1.00000
    155     -10.7899      1.00000
    156     -10.7257      1.00000
    157     -10.7244      1.00000
    158     -10.7096      1.00000
    159     -10.6589      1.00000
    160     -10.6533      1.00000
    161     -10.6458      1.00000
    162     -10.5891      1.00000
    163     -10.5870      1.00000
    164     -10.5536      1.00000
    165     -10.5440      1.00000
    166     -10.5265      1.00000
    167     -10.5226      1.00000
    168     -10.3517      1.00000
    169     -10.3500      1.00000
    170     -10.3267      1.00000
    171     -10.0728      1.00000
    172     -10.0712      1.00000
    173     -10.0507      1.00000
    174     -10.0335      1.00000
    175     -10.0320      1.00000
    176     -10.0310      1.00000
    177      -9.9797      1.00000
    178      -9.9639      1.00000
    179      -9.9628      1.00000
    180      -9.9377      1.00000
    181      -9.9223      1.00000
    182      -9.9206      1.00000
    183      -9.9196      1.00000
    184      -9.9143      1.00000
    185      -9.9133      1.00000
    186      -9.9017      1.00000
    187      -9.8546      1.00000
    188      -9.8432      1.00000
    189      -9.8296      1.00000
    190      -9.8264      1.00000
    191      -9.7188      1.00000
    192      -9.7162      1.00000
    193      -9.5457      1.00000
    194      -9.4970      1.00000
    195      -9.4949      1.00000
    196      -9.4905      1.00000
    197      -9.4023      1.00000
    198      -9.3955      1.00000
    199      -9.3927      1.00000
    200      -9.3066      1.00000
    201      -9.2942      1.00000
    202      -9.2937      1.00000
    203      -9.2783      1.00000
    204      -9.2477      1.00000
    205      -9.2456      1.00000
    206      -9.2386      1.00000
    207      -9.1345      1.00000
    208      -9.1343      1.00000
    209      -9.1286      1.00000
    210      -9.1277      1.00000
    211      -9.1269      1.00000
    212      -9.1145      1.00000
    213      -8.9792      1.00000
    214      -8.9760      1.00000
    215      -8.9646      1.00000
    216      -8.9626      1.00000
    217      -8.9538      1.00000
    218      -8.9533      1.00000
    219      -8.8592      1.00000
    220      -8.8553      1.00000
    221      -8.7864      1.00000
    222      -8.7623      1.00000
    223      -8.7604      1.00000
    224      -8.6485      1.00000
    225      -8.6230      1.00000
    226      -8.5834      1.00000
    227      -8.5538      1.00000
    228      -8.5529      1.00000
    229      -8.4574      1.00000
    230      -8.4545      1.00000
    231      -8.4398      1.00000
    232      -8.3315      1.00000
    233      -8.3286      1.00000
    234      -8.2506      1.00000
    235      -8.2237      1.00000
    236      -8.2226      1.00000
    237      -8.2082      1.00000
    238      -8.1707      1.00000
    239      -8.1697      1.00000
    240      -8.1614      1.00000
    241      -8.1514      1.00000
    242      -8.1453      1.00000
    243      -8.1044      1.00000
    244      -8.0809      1.00000
    245      -8.0641      1.00000
    246      -8.0160      1.00000
    247      -7.9187      1.00000
    248      -7.8636      1.00000
    249      -7.8409      1.00000
    250      -7.8166      1.00000
    251      -7.7573      1.00000
    252      -7.7543      1.00000
    253      -7.7512      1.00000
    254      -7.7397      1.00000
    255      -7.7264      1.00000
    256      -7.7152      1.00000
    257      -7.6983      1.00000
    258      -7.6896      1.00000
    259      -7.6387      1.00000
    260      -7.6317      1.00000
    261      -7.6170      1.00000
    262      -7.5686      1.00000
    263      -7.5213      1.00000
    264      -7.5177      1.00000
    265      -7.5041      1.00000
    266      -7.4876      1.00000
    267      -7.4016      1.00000
    268      -7.3987      1.00000
    269      -7.3270      1.00000
    270      -7.3128      1.00000
    271      -7.2904      1.00000
    272      -7.1961      1.00000
    273      -7.1927      1.00000
    274      -7.1460      1.00000
    275      -7.1176      1.00000
    276      -7.0351      1.00000
    277      -7.0204      1.00000
    278      -7.0167      1.00000
    279      -7.0140      1.00000
    280      -6.9861      1.00000
    281      -6.9782      1.00000
    282      -6.9714      1.00000
    283      -6.9662      1.00000
    284      -6.9624      1.00000
    285      -6.9393      1.00000
    286      -6.8948      1.00000
    287      -6.8623      1.00000
    288      -6.8608      1.00000
    289      -6.8491      1.00000
    290      -6.7306      1.00000
    291      -6.4403      1.00000
    292      -6.4344      1.00000
    293      -6.3639      1.00000
    294      -6.3628      1.00000
    295      -6.3387      1.00000
    296      -6.3249      1.00000
    297      -6.3245      1.00000
    298      -6.3151      1.00000
    299      -6.2284      1.00000
    300      -6.2175      1.00000
    301      -6.2161      1.00000
    302      -6.2027      1.00000
    303      -6.0205      1.00000
    304      -5.9829      1.00000
    305      -5.9513      1.00000
    306      -5.9495      1.00000
    307      -5.9317      1.00000
    308      -5.8552      1.00000
    309      -5.6346      1.00000
    310      -5.6224      1.00000
    311      -5.6168      1.00000
    312      -5.5711      1.00000
    313      -5.5702      1.00000
    314      -5.5124      1.00000
    315      -5.5049      1.00000
    316      -5.5028      1.00000
    317      -5.4927      1.00000
    318      -5.4739      1.00000
    319      -5.4734      1.00000
    320      -5.3902      1.00000
    321      -5.2696      1.00000
    322      -5.2617      1.00000
    323      -5.2615      1.00000
    324      -5.2286      1.00000
    325      -5.1785      1.00000
    326      -5.1764      1.00000
    327      -5.1344      1.00000
    328      -5.1043      1.00000
    329      -5.0767      1.00000
    330      -5.0657      1.00000
    331      -5.0559      1.00000
    332      -4.9953      1.00000
    333      -4.9925      1.00000
    334      -4.8799      1.00000
    335      -4.8766      1.00000
    336      -4.8079      1.00000
    337      -4.7830      1.00000
    338      -4.7198      1.00000
    339      -4.6754      1.00000
    340      -4.6533      1.00000
    341      -4.6518      1.00000
    342      -4.5508      1.00000
    343      -4.5468      1.00000
    344      -4.4631      1.00000
    345      -4.4424      1.00000
    346      -4.4369      1.00000
    347      -4.4354      1.00000
    348      -4.4320      1.00000
    349      -4.4301      1.00000
    350      -4.4258      1.00000
    351      -4.3741      1.00000
    352      -4.3570      1.00000
    353      -4.3466      1.00000
    354      -4.3447      1.00000
    355      -4.2872      1.00000
    356      -4.2848      1.00000
    357      -4.2744      1.00000
    358      -4.2726      1.00000
    359      -4.2541      1.00000
    360      -4.1443      1.00000
    361      -4.1425      1.00000
    362      -4.1051      1.00000
    363      -4.0764      1.00000
    364      -4.0733      1.00000
    365      -4.0698      1.00000
    366      -4.0018      1.00000
    367      -3.9961      1.00000
    368      -3.9935      1.00000
    369      -3.5274      1.00000
    370      -3.5224      1.00000
    371      -1.4154      0.00000
    372      -1.4017      0.00000
    373      -1.3965      0.00000
    374      -1.2431      0.00000
    375      -1.2272      0.00000
    376      -1.2222      0.00000
    377      -1.1796      0.00000
    378      -1.1770      0.00000
    379      -1.1639      0.00000
    380      -1.0402      0.00000
    381      -1.0382      0.00000
    382      -1.0316      0.00000
    383      -0.1449      0.00000
    384      -0.0345      0.00000
    385      -0.0299      0.00000
    386       0.0001      0.00000
    387       0.0046      0.00000
    388       0.0128      0.00000
    389       0.0729      0.00000
    390       0.1712      0.00000
    391       0.1746      0.00000
    392       0.1795      0.00000
    393       0.2791      0.00000
    394       0.2820      0.00000
    395       0.2837      0.00000
    396       0.4029      0.00000
    397       0.4052      0.00000
    398       0.4332      0.00000
    399       0.5068      0.00000
    400       0.5079      0.00000
    401       0.5209      0.00000
    402       0.6090      0.00000
    403       0.8706      0.00000
    404       0.8740      0.00000
    405       0.9013      0.00000
    406       0.9704      0.00000
    407       0.9887      0.00000
    408       0.9918      0.00000
    409       1.1874      0.00000
    410       1.1953      0.00000
    411       1.2005      0.00000
    412       1.2257      0.00000
    413       1.2286      0.00000
    414       1.2451      0.00000
    415       1.2486      0.00000
    416       1.2574      0.00000
    417       1.2594      0.00000
    418       1.3263      0.00000
    419       1.3407      0.00000
    420       1.3608      0.00000
    421       1.3806      0.00000
    422       1.4048      0.00000
    423       1.4585      0.00000
    424       1.4592      0.00000
    425       1.5390      0.00000
    426       1.6081      0.00000
    427       1.7052      0.00000
    428       1.7279      0.00000
    429       1.7358      0.00000
    430       1.8343      0.00000
    431       1.8358      0.00000
    432       1.8540      0.00000
    433       1.8620      0.00000
    434       1.8759      0.00000
    435       1.9155      0.00000
    436       1.9660      0.00000
    437       1.9818      0.00000
    438       2.0537      0.00000
    439       2.0630      0.00000
    440       2.0994      0.00000
    441       2.1097      0.00000
    442       2.1217      0.00000
    443       2.2184      0.00000
    444       2.2268      0.00000
    445       2.2710      0.00000
    446       2.2789      0.00000
    447       2.2932      0.00000
    448       2.3131      0.00000
    449       2.3313      0.00000
    450       2.3779      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.0764      1.00000
      2     -27.0757      1.00000
      3     -27.0746      1.00000
      4     -27.0742      1.00000
      5     -27.0740      1.00000
      6     -27.0542      1.00000
      7     -26.5602      1.00000
      8     -26.4925      1.00000
      9     -26.4904      1.00000
     10     -26.4754      1.00000
     11     -26.4732      1.00000
     12     -26.4351      1.00000
     13     -26.4302      1.00000
     14     -26.4154      1.00000
     15     -26.4139      1.00000
     16     -26.3359      1.00000
     17     -26.3055      1.00000
     18     -26.2991      1.00000
     19     -26.1991      1.00000
     20     -26.1985      1.00000
     21     -26.1973      1.00000
     22     -26.1972      1.00000
     23     -26.1966      1.00000
     24     -26.1754      1.00000
     25     -21.4006      1.00000
     26     -21.3983      1.00000
     27     -21.3446      1.00000
     28     -21.3334      1.00000
     29     -21.3318      1.00000
     30     -21.2938      1.00000
     31     -21.2666      1.00000
     32     -21.2348      1.00000
     33     -21.2251      1.00000
     34     -21.2222      1.00000
     35     -21.1816      1.00000
     36     -21.1757      1.00000
     37     -21.0379      1.00000
     38     -21.0211      1.00000
     39     -21.0200      1.00000
     40     -21.0153      1.00000
     41     -21.0120      1.00000
     42     -20.9967      1.00000
     43     -20.4609      1.00000
     44     -20.4213      1.00000
     45     -20.4203      1.00000
     46     -20.4083      1.00000
     47     -20.3957      1.00000
     48     -20.3835      1.00000
     49     -19.6716      1.00000
     50     -18.9395      1.00000
     51     -18.8427      1.00000
     52     -18.8410      1.00000
     53     -18.8279      1.00000
     54     -18.7973      1.00000
     55     -18.7888      1.00000
     56     -18.4864      1.00000
     57     -18.4850      1.00000
     58     -18.4805      1.00000
     59     -18.4746      1.00000
     60     -18.4713      1.00000
     61     -18.4602      1.00000
     62     -17.9630      1.00000
     63     -17.8442      1.00000
     64     -17.8423      1.00000
     65     -17.8331      1.00000
     66     -17.8006      1.00000
     67     -17.7924      1.00000
     68     -17.5870      1.00000
     69     -17.5817      1.00000
     70     -17.5718      1.00000
     71     -17.5234      1.00000
     72     -17.5222      1.00000
     73     -17.5154      1.00000
     74     -17.4959      1.00000
     75     -17.4938      1.00000
     76     -17.4842      1.00000
     77     -17.4770      1.00000
     78     -17.4664      1.00000
     79     -17.4575      1.00000
     80     -15.7281      1.00000
     81     -15.6907      1.00000
     82     -15.6900      1.00000
     83     -15.6669      1.00000
     84     -15.6259      1.00000
     85     -15.6110      1.00000
     86     -15.6026      1.00000
     87     -15.5924      1.00000
     88     -15.5909      1.00000
     89     -15.5826      1.00000
     90     -15.5558      1.00000
     91     -15.5466      1.00000
     92     -15.3756      1.00000
     93     -15.3299      1.00000
     94     -15.3276      1.00000
     95     -15.3158      1.00000
     96     -15.3141      1.00000
     97     -15.3080      1.00000
     98     -15.2657      1.00000
     99     -14.2370      1.00000
    100     -14.2367      1.00000
    101     -14.2016      1.00000
    102     -14.0872      1.00000
    103     -14.0593      1.00000
    104     -14.0516      1.00000
    105     -14.0355      1.00000
    106     -13.9866      1.00000
    107     -13.9825      1.00000
    108     -13.9760      1.00000
    109     -13.9696      1.00000
    110     -13.9585      1.00000
    111     -13.8595      1.00000
    112     -13.7503      1.00000
    113     -13.7471      1.00000
    114     -13.7359      1.00000
    115     -13.6928      1.00000
    116     -13.6801      1.00000
    117     -13.2359      1.00000
    118     -13.2352      1.00000
    119     -13.2003      1.00000
    120     -13.0960      1.00000
    121     -13.0774      1.00000
    122     -13.0717      1.00000
    123     -13.0647      1.00000
    124     -12.9655      1.00000
    125     -12.9618      1.00000
    126     -12.9510      1.00000
    127     -12.8986      1.00000
    128     -12.8879      1.00000
    129     -12.6237      1.00000
    130     -12.2341      1.00000
    131     -12.2333      1.00000
    132     -12.2250      1.00000
    133     -12.1832      1.00000
    134     -12.1761      1.00000
    135     -11.7587      1.00000
    136     -11.2397      1.00000
    137     -11.2299      1.00000
    138     -11.2251      1.00000
    139     -11.1433      1.00000
    140     -11.1371      1.00000
    141     -11.0586      1.00000
    142     -10.9775      1.00000
    143     -10.9653      1.00000
    144     -10.9615      1.00000
    145     -10.9459      1.00000
    146     -10.9138      1.00000
    147     -10.9118      1.00000
    148     -10.8756      1.00000
    149     -10.8743      1.00000
    150     -10.8618      1.00000
    151     -10.7368      1.00000
    152     -10.7299      1.00000
    153     -10.7230      1.00000
    154     -10.7161      1.00000
    155     -10.7109      1.00000
    156     -10.7016      1.00000
    157     -10.7005      1.00000
    158     -10.6945      1.00000
    159     -10.6396      1.00000
    160     -10.6377      1.00000
    161     -10.6307      1.00000
    162     -10.5596      1.00000
    163     -10.5575      1.00000
    164     -10.5270      1.00000
    165     -10.5235      1.00000
    166     -10.5086      1.00000
    167     -10.5047      1.00000
    168     -10.3296      1.00000
    169     -10.3281      1.00000
    170     -10.3066      1.00000
    171     -10.0666      1.00000
    172     -10.0648      1.00000
    173     -10.0435      1.00000
    174     -10.0272      1.00000
    175     -10.0244      1.00000
    176     -10.0229      1.00000
    177      -9.9616      1.00000
    178      -9.9580      1.00000
    179      -9.9353      1.00000
    180      -9.9238      1.00000
    181      -9.9169      1.00000
    182      -9.9097      1.00000
    183      -9.9092      1.00000
    184      -9.8333      1.00000
    185      -9.8320      1.00000
    186      -9.8231      1.00000
    187      -9.8094      1.00000
    188      -9.8059      1.00000
    189      -9.7749      1.00000
    190      -9.7681      1.00000
    191      -9.6695      1.00000
    192      -9.6648      1.00000
    193      -9.5227      1.00000
    194      -9.4861      1.00000
    195      -9.4793      1.00000
    196      -9.4769      1.00000
    197      -9.3923      1.00000
    198      -9.3855      1.00000
    199      -9.3799      1.00000
    200      -9.3025      1.00000
    201      -9.2898      1.00000
    202      -9.2891      1.00000
    203      -9.2537      1.00000
    204      -9.2415      1.00000
    205      -9.2397      1.00000
    206      -9.2335      1.00000
    207      -9.1339      1.00000
    208      -9.1337      1.00000
    209      -9.1265      1.00000
    210      -9.1257      1.00000
    211      -9.1251      1.00000
    212      -9.1139      1.00000
    213      -8.9742      1.00000
    214      -8.9722      1.00000
    215      -8.9505      1.00000
    216      -8.9504      1.00000
    217      -8.9497      1.00000
    218      -8.9487      1.00000
    219      -8.5578      1.00000
    220      -8.5550      1.00000
    221      -8.5504      1.00000
    222      -8.4226      1.00000
    223      -8.4186      1.00000
    224      -8.3997      1.00000
    225      -8.3186      1.00000
    226      -8.3163      1.00000
    227      -8.3029      1.00000
    228      -8.1654      1.00000
    229      -8.1613      1.00000
    230      -8.1588      1.00000
    231      -8.1562      1.00000
    232      -8.0686      1.00000
    233      -8.0679      1.00000
    234      -8.0651      1.00000
    235      -8.0146      1.00000
    236      -8.0119      1.00000
    237      -8.0020      1.00000
    238      -7.9892      1.00000
    239      -7.9809      1.00000
    240      -7.9179      1.00000
    241      -7.9053      1.00000
    242      -7.8824      1.00000
    243      -7.8019      1.00000
    244      -7.7997      1.00000
    245      -7.7624      1.00000
    246      -7.7576      1.00000
    247      -7.7504      1.00000
    248      -7.7245      1.00000
    249      -7.7213      1.00000
    250      -7.6645      1.00000
    251      -7.6464      1.00000
    252      -7.5547      1.00000
    253      -7.5530      1.00000
    254      -7.5414      1.00000
    255      -7.3367      1.00000
    256      -7.3330      1.00000
    257      -7.3113      1.00000
    258      -7.2848      1.00000
    259      -7.2794      1.00000
    260      -7.2217      1.00000
    261      -7.1956      1.00000
    262      -7.1935      1.00000
    263      -7.1728      1.00000
    264      -7.1705      1.00000
    265      -7.1644      1.00000
    266      -7.0284      1.00000
    267      -7.0219      1.00000
    268      -7.0168      1.00000
    269      -7.0019      1.00000
    270      -6.9963      1.00000
    271      -6.9903      1.00000
    272      -6.9884      1.00000
    273      -6.9671      1.00000
    274      -6.9622      1.00000
    275      -6.9304      1.00000
    276      -6.9267      1.00000
    277      -6.9180      1.00000
    278      -6.8574      1.00000
    279      -6.8559      1.00000
    280      -6.8534      1.00000
    281      -6.8451      1.00000
    282      -6.7921      1.00000
    283      -6.7822      1.00000
    284      -6.7771      1.00000
    285      -6.6917      1.00000
    286      -6.6847      1.00000
    287      -6.6804      1.00000
    288      -6.6716      1.00000
    289      -6.2382      1.00000
    290      -6.2020      1.00000
    291      -5.9956      1.00000
    292      -5.9926      1.00000
    293      -5.9388      1.00000
    294      -5.9211      1.00000
    295      -5.7915      1.00000
    296      -5.7900      1.00000
    297      -5.7860      1.00000
    298      -5.7846      1.00000
    299      -5.7650      1.00000
    300      -5.7643      1.00000
    301      -5.7020      1.00000
    302      -5.6984      1.00000
    303      -5.6941      1.00000
    304      -5.6882      1.00000
    305      -5.6799      1.00000
    306      -5.6770      1.00000
    307      -5.6091      1.00000
    308      -5.6087      1.00000
    309      -5.6027      1.00000
    310      -5.5040      1.00000
    311      -5.5020      1.00000
    312      -5.4887      1.00000
    313      -5.4040      1.00000
    314      -5.3735      1.00000
    315      -5.3110      1.00000
    316      -5.2943      1.00000
    317      -5.2749      1.00000
    318      -5.1281      1.00000
    319      -5.0470      1.00000
    320      -5.0251      1.00000
    321      -4.6767      1.00000
    322      -4.6754      1.00000
    323      -4.6167      1.00000
    324      -4.5995      1.00000
    325      -4.5984      1.00000
    326      -4.4557      1.00000
    327      -4.3838      1.00000
    328      -4.3816      1.00000
    329      -4.3486      1.00000
    330      -4.2214      1.00000
    331      -4.1073      1.00000
    332      -4.0999      1.00000
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    336      -3.9983      1.00000
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    343      -3.5564      1.00000
    344      -3.5231      1.00000
    345      -3.5209      1.00000
    346      -3.4473      1.00000
    347      -3.4324      1.00000
    348      -3.4289      1.00000
    349      -3.3771      0.99950
    350      -3.3760      0.99913
    351      -3.3330      0.00138
    352      -3.3107      0.00000
    353      -2.9399      0.00000
    354      -2.8304      0.00000
    355      -2.7850      0.00000
    356      -2.7737      0.00000
    357      -2.6692      0.00000
    358      -2.6609      0.00000
    359      -2.3244      0.00000
    360      -2.2682      0.00000
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    363      -2.1387      0.00000
    364      -2.1356      0.00000
    365      -2.1014      0.00000
    366      -2.0889      0.00000
    367      -2.0849      0.00000
    368      -2.0013      0.00000
    369      -1.9991      0.00000
    370      -1.9872      0.00000
    371      -1.2811      0.00000
    372      -1.2740      0.00000
    373      -1.2376      0.00000
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    375      -1.1313      0.00000
    376      -1.1281      0.00000
    377      -1.1247      0.00000
    378      -1.1069      0.00000
    379      -1.0969      0.00000
    380      -0.9998      0.00000
    381      -0.9983      0.00000
    382      -0.9887      0.00000
    383      -0.1326      0.00000
    384      -0.0055      0.00000
    385       0.0008      0.00000
    386       0.0277      0.00000
    387       0.0281      0.00000
    388       0.0374      0.00000
    389       0.0844      0.00000
    390       0.2754      0.00000
    391       0.2846      0.00000
    392       0.3209      0.00000
    393       0.3750      0.00000
    394       0.3792      0.00000
    395       0.4250      0.00000
    396       0.4688      0.00000
    397       0.4712      0.00000
    398       0.5056      0.00000
    399       0.5693      0.00000
    400       0.5705      0.00000
    401       0.5948      0.00000
    402       0.6237      0.00000
    403       0.8760      0.00000
    404       0.8789      0.00000
    405       0.9059      0.00000
    406       0.9907      0.00000
    407       0.9939      0.00000
    408       1.0168      0.00000
    409       1.2153      0.00000
    410       1.2220      0.00000
    411       1.2281      0.00000
    412       1.2684      0.00000
    413       1.2687      0.00000
    414       1.2755      0.00000
    415       1.2770      0.00000
    416       1.2782      0.00000
    417       1.2850      0.00000
    418       1.3531      0.00000
    419       1.3634      0.00000
    420       1.3853      0.00000
    421       1.3882      0.00000
    422       1.4153      0.00000
    423       1.5060      0.00000
    424       1.5078      0.00000
    425       1.5658      0.00000
    426       1.6711      0.00000
    427       1.7363      0.00000
    428       1.7501      0.00000
    429       1.7530      0.00000
    430       1.8514      0.00000
    431       1.8560      0.00000
    432       1.8728      0.00000
    433       1.8809      0.00000
    434       1.8971      0.00000
    435       1.9316      0.00000
    436       1.9929      0.00000
    437       2.0180      0.00000
    438       2.0654      0.00000
    439       2.0763      0.00000
    440       2.1156      0.00000
    441       2.1362      0.00000
    442       2.1576      0.00000
    443       2.2410      0.00000
    444       2.2603      0.00000
    445       2.2713      0.00000
    446       2.2891      0.00000
    447       2.3182      0.00000
    448       2.3358      0.00000
    449       2.3719      0.00000
    450       2.4228      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
-14.371  -0.001   0.002  -0.017   0.000 -14.482  -0.001   0.002
 -0.001 -14.358  -0.000  -0.002  -0.016  -0.001 -14.469  -0.000
  0.002  -0.000 -14.381  -0.001   0.001   0.002  -0.000 -14.492
 -0.017  -0.002  -0.001 -14.359  -0.001  -0.016  -0.002  -0.001
  0.000  -0.016   0.001  -0.001 -14.371   0.000  -0.015   0.001
-14.482  -0.001   0.002  -0.016   0.000 -14.532  -0.001   0.002
 -0.001 -14.469  -0.000  -0.002  -0.015  -0.001 -14.520  -0.000
  0.002  -0.000 -14.492  -0.001   0.001   0.002  -0.000 -14.542
 -0.016  -0.002  -0.001 -14.471  -0.001  -0.015  -0.002  -0.001
  0.000  -0.015   0.001  -0.001 -14.482   0.000  -0.014   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.002  -0.001   0.001  -0.000   0.001  -0.002  -0.001   0.001
 -0.000  -0.001  -0.001  -0.002  -0.000  -0.000  -0.001  -0.001
 -0.001  -0.000   0.001  -0.001  -0.002  -0.001  -0.000   0.001
 -0.002  -0.000   0.001   0.000   0.002  -0.002  -0.000   0.001
  0.000  -0.001  -0.001  -0.002   0.000   0.000  -0.001  -0.001
 -0.001   0.000   0.001  -0.000  -0.002  -0.001   0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.370  -0.002   0.002  -0.017   0.000 -14.481  -0.001   0.002
 -0.002 -14.356  -0.000  -0.003  -0.016  -0.001 -14.468  -0.000
  0.002  -0.000 -14.380  -0.001   0.001   0.002  -0.000 -14.491
 -0.017  -0.003  -0.001 -14.358  -0.001  -0.016  -0.002  -0.001
  0.000  -0.016   0.001  -0.001 -14.370   0.000  -0.015   0.001
-14.481  -0.001   0.002  -0.016   0.000 -14.531  -0.001   0.002
 -0.001 -14.468  -0.000  -0.002  -0.015  -0.001 -14.519  -0.000
  0.002  -0.000 -14.491  -0.001   0.001   0.002  -0.000 -14.541
 -0.016  -0.002  -0.001 -14.470  -0.001  -0.015  -0.002  -0.001
  0.000  -0.015   0.001  -0.001 -14.481   0.000  -0.014   0.001
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.002  -0.001   0.001  -0.000   0.001  -0.002  -0.001   0.001
 -0.000  -0.001  -0.001  -0.002  -0.000  -0.000  -0.001  -0.001
 -0.001  -0.000   0.001  -0.001  -0.002  -0.001  -0.000   0.001
 -0.002  -0.001   0.001   0.000   0.002  -0.002  -0.001   0.001
  0.000  -0.001  -0.001  -0.002   0.000   0.000  -0.001  -0.001
 -0.001   0.000   0.001  -0.000  -0.002  -0.001   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.636  -0.050  -0.017  -1.969   0.055  -1.590   0.046   0.016   1.831  -0.051   0.021  -0.002  -0.022  -0.013  -0.037   0.004
 -0.050   5.026   0.010  -0.045  -1.959   0.046  -2.883  -0.009   0.042   1.822   0.005  -0.000  -0.006  -0.007  -0.013  -0.001
 -0.017   0.010   2.194  -0.003  -0.018   0.016  -0.009  -0.248   0.003   0.017  -0.005  -0.000   0.010   0.006   0.017  -0.002
 -1.969  -0.045  -0.003   4.982   0.050   1.831   0.042   0.003  -2.841  -0.048   0.005   0.001  -0.013  -0.014  -0.022   0.002
  0.055  -1.959  -0.018   0.050   3.558  -0.051   1.822   0.017  -0.047  -1.516   0.006   0.000  -0.012  -0.008  -0.021  -0.001
 -1.590   0.046   0.016   1.831  -0.051   1.543  -0.042  -0.015  -1.699   0.048  -0.019   0.003   0.021   0.012   0.031  -0.005
  0.046  -2.883  -0.009   0.042   1.822  -0.042   2.743   0.008  -0.039  -1.691  -0.005   0.000   0.004   0.007   0.012   0.000
  0.016  -0.009  -0.248   0.003   0.017  -0.015   0.008   0.297  -0.002  -0.016   0.005  -0.000  -0.010  -0.001  -0.016   0.002
  1.831   0.042   0.003  -2.841  -0.047  -1.699  -0.039  -0.002   2.705   0.045  -0.004  -0.000   0.012   0.013   0.018  -0.002
 -0.051   1.822   0.017  -0.048  -1.516   0.048  -1.691  -0.016   0.045   1.474  -0.005   0.000   0.008   0.007   0.020   0.000
  0.021   0.005  -0.005   0.005   0.006  -0.019  -0.005   0.005  -0.004  -0.005   2.260  -0.632   0.010   0.005   0.018  -0.004
 -0.002  -0.000  -0.000   0.001   0.000   0.003   0.000  -0.000  -0.000   0.000  -0.632   0.188  -0.004  -0.002  -0.007   0.001
 -0.022  -0.006   0.010  -0.013  -0.012   0.021   0.004  -0.010   0.012   0.008   0.010  -0.004   0.324  -0.001  -0.003  -0.070
 -0.013  -0.007   0.006  -0.014  -0.008   0.012   0.007  -0.001   0.013   0.007   0.005  -0.002  -0.001   0.325  -0.001   0.000
 -0.037  -0.013   0.017  -0.022  -0.021   0.031   0.012  -0.016   0.018   0.020   0.018  -0.007  -0.003  -0.001   0.323   0.001
  0.004  -0.001  -0.002   0.002  -0.001  -0.005   0.000   0.002  -0.002   0.000  -0.004   0.001  -0.070   0.000   0.001   0.016
  0.002   0.001   0.002   0.003   0.001  -0.002  -0.002  -0.002  -0.003  -0.001  -0.002   0.001   0.000  -0.070   0.000  -0.000
  0.004   0.002  -0.003   0.002   0.004  -0.005  -0.002   0.003  -0.003  -0.005  -0.006   0.002   0.001   0.000  -0.070  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.004  -0.002   0.003  -0.009   0.000  -0.003   0.002  -0.003   0.008  -0.000  -0.001  -0.000  -0.001   0.001  -0.001   0.000
 -0.002   0.014  -0.001  -0.003  -0.007   0.002  -0.012   0.001   0.003   0.007  -0.000  -0.000  -0.001  -0.001   0.001   0.000
  0.003  -0.001   0.001  -0.001   0.002  -0.003   0.001  -0.000   0.001  -0.001   0.000   0.000   0.000   0.001   0.000  -0.000
 -0.009  -0.003  -0.001   0.011  -0.002   0.008   0.003   0.001  -0.009   0.001  -0.001  -0.000   0.001  -0.001  -0.001  -0.000
  0.000  -0.007   0.002  -0.002   0.004  -0.000   0.007  -0.001   0.001  -0.003  -0.000  -0.000   0.000   0.000  -0.001  -0.000
 -0.003   0.002  -0.003   0.008  -0.000   0.003  -0.001   0.002  -0.007   0.000   0.001   0.000   0.001  -0.001   0.001  -0.000
  0.002  -0.012   0.001   0.003   0.007  -0.001   0.010  -0.001  -0.002  -0.006   0.000   0.000   0.001   0.001  -0.001  -0.000
 -0.003   0.001  -0.000   0.001  -0.001   0.002  -0.001  -0.000  -0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000
  0.008   0.003   0.001  -0.009   0.001  -0.007  -0.002  -0.001   0.008  -0.001   0.001   0.000  -0.001   0.001   0.000   0.000
 -0.000   0.007  -0.001   0.001  -0.003   0.000  -0.006   0.001  -0.001   0.002   0.000   0.000   0.000  -0.000   0.001   0.000
 -0.001  -0.000   0.000  -0.001  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -0.001   0.000   0.001   0.000   0.001   0.001  -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001   0.001  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.001  -0.001   0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   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        0.376   0.375   9.867  10.618
  2        0.387   0.404   9.876  10.667
  3        0.392   0.497   7.158   8.047
  4        0.394   0.502   7.156   8.052
  5        0.391   0.496   7.157   8.045
  6        0.393   0.498   7.153   8.044
  7        0.393   0.500   7.159   8.052
  8        0.394   0.500   7.155   8.049
  9        0.361   0.357   9.298  10.016
 10        0.420   0.516   9.027   9.964
 11        0.627   0.048   0.000   0.675
 12        0.628   0.048   0.000   0.676
 13        0.634   0.047   0.000   0.681
 14        0.630   0.048   0.000   0.678
 15        0.627   0.048   0.000   0.675
 16        0.628   0.048   0.000   0.676
 17        0.628   0.048   0.000   0.676
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.628   0.048   0.000   0.676
 21        0.627   0.048   0.000   0.675
 22        0.628   0.048   0.000   0.676
 23        0.628   0.048   0.000   0.676
 24        0.628   0.048   0.000   0.676
 25        0.634   0.047   0.000   0.681
 26        0.630   0.048   0.000   0.677
 27        0.634   0.047   0.000   0.681
 28        0.627   0.048   0.000   0.675
 29        0.627   0.048   0.000   0.675
 30        0.628   0.048   0.000   0.676
 31        0.628   0.048   0.000   0.675
 32        0.628   0.048   0.000   0.676
 33        0.628   0.048   0.000   0.676
 34        0.627   0.048   0.000   0.675
 35        0.633   0.046   0.000   0.679
 36        0.641   0.043   0.000   0.684
 37        0.640   0.044   0.000   0.684
 38        0.640   0.043   0.000   0.684
 39        0.867   1.800   0.000   2.667
 40        0.867   1.800   0.000   2.668
 41        0.867   1.801   0.000   2.668
 42        0.866   1.795   0.000   2.661
 43        0.867   1.799   0.000   2.666
 44        0.867   1.800   0.000   2.667
 45        0.866   1.798   0.000   2.664
 46        0.868   1.800   0.000   2.668
 47        0.867   1.800   0.000   2.667
 48        0.867   1.800   0.000   2.668
 49        0.867   1.799   0.000   2.666
 50        0.867   1.799   0.000   2.665
 51        0.866   1.797   0.000   2.663
 52        0.867   1.799   0.000   2.667
 53        0.867   1.801   0.000   2.668
 54        0.866   1.796   0.000   2.662
 55        0.867   1.802   0.000   2.668
 56        0.866   1.796   0.000   2.662
 57        0.867   1.800   0.000   2.667
 58        0.867   1.800   0.000   2.667
 59        0.867   1.799   0.000   2.666
 60        0.867   1.800   0.000   2.667
 61        0.866   1.798   0.000   2.664
 62        0.868   1.800   0.000   2.668
 63        0.863   1.798   0.000   2.661
 64        0.863   1.798   0.000   2.661
 65        0.861   1.799   0.000   2.660
 66        0.861   1.795   0.000   2.656
 67        0.862   1.797   0.000   2.660
 68        0.863   1.799   0.000   2.661
 69        0.862   1.795   0.000   2.657
 70        0.863   1.799   0.000   2.662
 71        0.863   1.798   0.000   2.661
 72        0.863   1.799   0.000   2.662
 73        0.862   1.797   0.000   2.660
 74        0.862   1.798   0.000   2.660
 75        0.862   1.794   0.000   2.656
 76        0.863   1.799   0.000   2.662
 77        0.861   1.799   0.000   2.660
 78        0.862   1.795   0.000   2.657
 79        0.861   1.799   0.000   2.661
 80        0.861   1.793   0.000   2.655
 81        0.863   1.798   0.000   2.661
 82        0.863   1.799   0.000   2.661
 83        0.863   1.798   0.000   2.661
 84        0.862   1.798   0.000   2.661
 85        0.862   1.795   0.000   2.657
 86        0.863   1.799   0.000   2.662
 87        0.851   1.736   0.000   2.588
 88        0.851   1.736   0.000   2.587
 89        0.851   1.737   0.000   2.588
 90        0.850   1.733   0.000   2.583
 91        0.851   1.736   0.000   2.587
 92        0.851   1.736   0.000   2.587
 93        0.850   1.734   0.000   2.585
 94        0.851   1.736   0.000   2.587
 95        0.851   1.736   0.000   2.587
 96        0.851   1.736   0.000   2.588
 97        0.851   1.736   0.000   2.587
 98        0.851   1.735   0.000   2.587
 99        0.850   1.734   0.000   2.584
100        0.851   1.735   0.000   2.587
101        0.851   1.737   0.000   2.588
102        0.850   1.734   0.000   2.584
103        0.851   1.737   0.000   2.588
104        0.850   1.732   0.000   2.582
105        0.851   1.736   0.000   2.587
106        0.851   1.736   0.000   2.587
107        0.851   1.736   0.000   2.588
108        0.851   1.736   0.000   2.587
109        0.851   1.735   0.000   2.585
110        0.851   1.736   0.000   2.587
111        0.841   1.807   0.000   2.648
112        1.243   2.626   0.000   3.869
113        1.243   2.628   0.000   3.871
114        1.243   2.610   0.000   3.853
115        1.244   2.610   0.000   3.853
116        1.242   2.625   0.000   3.867
117        1.242   2.626   0.000   3.868
118        1.242   2.627   0.000   3.869
119        1.243   2.628   0.000   3.871
120        1.243   2.627   0.000   3.869
121        1.243   2.628   0.000   3.870
122        1.242   2.625   0.000   3.867
123        1.242   2.626   0.000   3.868
124        1.242   2.625   0.000   3.867
125        1.243   2.627   0.000   3.869
126        1.243   2.610   0.000   3.853
127        1.244   2.610   0.000   3.854
128        1.243   2.610   0.000   3.854
129        1.245   2.612   0.000   3.857
130        1.243   2.627   0.000   3.869
131        1.243   2.627   0.000   3.870
132        1.242   2.625   0.000   3.868
133        1.242   2.628   0.000   3.870
134        1.242   2.626   0.000   3.868
135        1.243   2.629   0.000   3.871
136        1.256   2.553   0.000   3.809
137        1.256   2.556   0.000   3.812
138        1.256   2.546   0.000   3.802
139        1.256   2.558   0.000   3.814
140        1.256   2.553   0.000   3.809
141        1.257   2.556   0.000   3.812
142        1.256   2.553   0.000   3.809
143        1.256   2.555   0.000   3.812
144        1.256   2.546   0.000   3.802
145        1.256   2.560   0.000   3.816
146        1.256   2.546   0.000   3.802
147        1.256   2.559   0.000   3.815
148        1.596   3.520   0.000   5.116
149        1.597   3.519   0.000   5.116
150        1.596   3.519   0.000   5.116
151        1.597   3.519   0.000   5.115
152        1.596   3.520   0.000   5.116
153        1.597   3.519   0.000   5.116
154        1.560   3.585   0.000   5.145
155        1.560   3.586   0.000   5.146
156        1.560   3.586   0.000   5.146
157        1.560   3.583   0.000   5.142
158        1.560   3.586   0.000   5.146
159        1.560   3.585   0.000   5.145
160        1.560   3.585   0.000   5.145
161        1.560   3.585   0.000   5.145
162        1.560   3.586   0.000   5.146
163        1.560   3.582   0.000   5.141
164        1.560   3.586   0.000   5.145
165        1.560   3.583   0.000   5.143
166        1.595   3.186   0.000   4.782
------------------------------------------------
tot      159.100 296.645  81.005 536.751
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.001   0.001   0.001
  2       -0.000   0.001   0.002   0.002
  3        0.013   0.074   2.343   2.430
  4        0.013   0.075   2.350   2.437
  5        0.013   0.074   2.344   2.430
  6        0.013   0.074   2.354   2.441
  7        0.013   0.074   2.341   2.428
  8        0.013   0.075   2.349   2.437
  9        0.001   0.001   0.017   0.019
 10       -0.010  -0.015   0.648   0.623
 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        0.001   0.000   0.000   0.001
 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        0.001   0.000   0.000   0.001
 27        0.000   0.000   0.000   0.000
 28        0.001   0.000   0.000   0.001
 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        0.001   0.001   0.000   0.002
 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        0.002   0.006   0.000   0.007
 40        0.002   0.006   0.000   0.008
 41        0.001   0.002   0.000   0.002
 42        0.001   0.004   0.000   0.005
 43        0.002   0.006   0.000   0.007
 44        0.002   0.006   0.000   0.008
 45        0.001   0.004   0.000   0.005
 46        0.002   0.006   0.000   0.008
 47        0.002   0.006   0.000   0.008
 48        0.002   0.006   0.000   0.008
 49        0.002   0.006   0.000   0.007
 50        0.002   0.006   0.000   0.008
 51        0.001   0.004   0.000   0.005
 52        0.002   0.006   0.000   0.008
 53        0.001   0.002   0.000   0.002
 54        0.001   0.004   0.000   0.005
 55        0.001   0.002   0.000   0.002
 56        0.001   0.004   0.000   0.005
 57        0.002   0.006   0.000   0.007
 58        0.002   0.006   0.000   0.008
 59        0.002   0.006   0.000   0.008
 60        0.002   0.006   0.000   0.008
 61        0.001   0.004   0.000   0.005
 62        0.002   0.006   0.000   0.008
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 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   0.001   0.000   0.001
 69       -0.000   0.001   0.000   0.001
 70       -0.000   0.001   0.000   0.001
 71        0.000   0.001   0.000   0.001
 72        0.000   0.001   0.000   0.001
 73        0.000   0.001   0.000   0.001
 74        0.000   0.001   0.000   0.001
 75       -0.000   0.001   0.000   0.001
 76       -0.000   0.001   0.000   0.001
 77        0.000   0.000   0.000   0.000
 78       -0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80       -0.000   0.002   0.000   0.002
 81        0.000   0.001   0.000   0.001
 82        0.000   0.001   0.000   0.001
 83        0.000   0.001   0.000   0.001
 84        0.000   0.001   0.000   0.001
 85       -0.000   0.001   0.000   0.001
 86       -0.000   0.001   0.000   0.001
 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   0.000   0.000   0.000
111        0.001   0.007   0.000   0.008
112        0.013   0.043   0.000   0.056
113        0.013   0.045   0.000   0.058
114        0.001   0.008   0.000   0.009
115        0.010   0.039   0.000   0.048
116        0.013   0.043   0.000   0.056
117        0.013   0.045   0.000   0.057
118        0.012   0.039   0.000   0.050
119        0.012   0.039   0.000   0.051
120        0.013   0.043   0.000   0.056
121        0.013   0.045   0.000   0.058
122        0.013   0.043   0.000   0.056
123        0.013   0.045   0.000   0.057
124        0.012   0.038   0.000   0.050
125        0.012   0.040   0.000   0.052
126        0.001   0.008   0.000   0.008
127        0.010   0.039   0.000   0.049
128        0.001   0.008   0.000   0.008
129        0.011   0.044   0.000   0.056
130        0.013   0.044   0.000   0.056
131        0.013   0.045   0.000   0.058
132        0.013   0.043   0.000   0.056
133        0.013   0.045   0.000   0.058
134        0.012   0.039   0.000   0.050
135        0.012   0.039   0.000   0.052
136        0.005  -0.008   0.000  -0.003
137        0.005  -0.008   0.000  -0.003
138        0.002  -0.004   0.000  -0.001
139        0.003  -0.005   0.000  -0.001
140        0.005  -0.008   0.000  -0.003
141        0.005  -0.008   0.000  -0.003
142        0.005  -0.008   0.000  -0.003
143        0.005  -0.008   0.000  -0.003
144        0.002  -0.004   0.000  -0.001
145        0.003  -0.004   0.000  -0.001
146        0.002  -0.004   0.000  -0.001
147        0.003  -0.005   0.000  -0.001
148        0.003   0.140   0.000   0.144
149        0.003   0.144   0.000   0.147
150        0.003   0.141   0.000   0.144
151        0.003   0.146   0.000   0.149
152        0.003   0.140   0.000   0.143
153        0.003   0.144   0.000   0.148
154        0.000   0.001   0.000   0.001
155        0.000   0.001   0.000   0.001
156        0.000   0.000   0.000   0.000
157       -0.000   0.000   0.000   0.000
158        0.000   0.001   0.000   0.001
159        0.000   0.001   0.000   0.001
160        0.000   0.001   0.000   0.001
161        0.000   0.001   0.000   0.001
162        0.000   0.000   0.000   0.000
163       -0.000   0.000   0.000   0.000
164        0.000   0.000   0.000   0.000
165       -0.000   0.000   0.000   0.000
166        0.012   0.895   0.000   0.906
------------------------------------------------
tot        0.450   3.173  14.748  18.371
 
    FORLOC:  cpu time    0.2533: real time    0.2533
    FORNL :  cpu time    7.5825: real time    7.5844
    STRESS:  cpu time   11.6431: real time   11.6438
    FORCOR:  cpu time    1.1658: real time    1.1664
    OFIELD:  cpu time    0.0023: real time    0.0027

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

         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)  -10.37496

 E6    (eV) :    -7.0687
 E8    (eV) :    -3.3063
 % E8        : 31.87
    FORVDW:  cpu time    0.8653: real time    0.9431

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   328.82767   328.82767   328.82767
  Ewald   22890.34231 23180.98774 24530.70796 -1257.68222 -1733.35508  -924.80544
  Hartree 34574.37119 34652.48656 35890.76335 -1071.44450 -1598.00726  -785.48652
  E(xc)   -3051.88014 -3050.77780 -3050.51892    -0.70196    -0.29606    -0.52601
  Local  -66757.65235-67100.95953-69680.64576  2311.25623  3321.21458  1696.70657
  n-local  -739.77820  -737.01001  -736.07996    -2.33161    -1.24883    -1.66073
  augment  1191.95027  1187.96252  1187.12441     2.51167     0.96632     1.75545
  Kinetic 11565.14939 11537.96436 11529.12060    18.62802    11.04002    14.19216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.94787    -4.87772    -4.95137     0.07311     0.10335     0.05097
  -------------------------------------------------------------------------------------
  Total      -3.61773    -5.39621    -5.65203     0.30874     0.41703     0.22646
  in kB      -0.75538    -1.12673    -1.18015     0.06447     0.08708     0.04729
  external pressure =       -1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7673.24
      direct lattice vectors                 reciprocal lattice vectors
    21.877900000  0.000000000  0.000000000     0.045708226 -0.025212732 -0.017986573
    10.610436316 19.235687281  0.000000000     0.000000000  0.051986705 -0.017741575
    10.607301197  6.222503788 18.233300808     0.000000000  0.000000000  0.054844705

  length of vectors
    21.877900000 21.968000000 21.992900000     0.055212685  0.054930692  0.054844705


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.191E+02 0.125E+02 0.942E+01   -.187E+02 -.122E+02 -.930E+01   -.427E+00 -.233E+00 -.130E+00
   0.453E+02 0.127E+02 0.128E+02   -.446E+02 -.123E+02 -.124E+02   -.670E+00 -.323E+00 -.345E+00
   -.295E+01 -.664E+03 0.222E+03   0.289E+01 0.665E+03 -.222E+03   0.565E-01 -.199E+00 0.104E+00
   0.109E+02 0.691E+03 -.233E+03   -.109E+02 -.691E+03 0.233E+03   -.271E-01 0.111E+00 -.226E-01
   -.585E+03 0.322E+03 0.229E+03   0.586E+03 -.322E+03 -.229E+03   -.166E+00 0.159E+00 0.119E+00
   0.607E+03 -.327E+03 -.233E+03   -.607E+03 0.328E+03 0.233E+03   0.170E+00 -.183E+00 -.142E+00
   -.233E+01 -.417E+01 -.699E+03   0.227E+01 0.414E+01 0.700E+03   0.566E-01 0.319E-01 -.163E+00
   0.108E+02 0.241E+01 0.728E+03   -.108E+02 -.242E+01 -.728E+03   -.145E-01 0.153E-01 0.188E+00
   0.887E+03 0.521E+03 0.371E+03   -.885E+03 -.520E+03 -.370E+03   -.207E+01 -.120E+01 -.852E+00
   -.589E+03 -.377E+03 -.267E+03   0.593E+03 0.380E+03 0.269E+03   -.395E+01 -.318E+01 -.234E+01
   0.231E+02 -.101E+03 0.206E+02   -.261E+02 0.106E+03 -.206E+02   0.297E+01 -.512E+01 0.929E-02
   -.240E+02 0.102E+03 -.216E+02   0.270E+02 -.107E+03 0.216E+02   -.299E+01 0.510E+01 -.240E-02
   0.745E+02 0.436E+02 0.724E+02   -.776E+02 -.455E+02 -.770E+02   0.306E+01 0.181E+01 0.462E+01
   -.732E+02 -.535E+02 -.537E+02   0.763E+02 0.553E+02 0.584E+02   -.303E+01 -.178E+01 -.473E+01
   -.775E+02 0.701E+02 0.214E+02   0.806E+02 -.751E+02 -.214E+02   -.305E+01 0.507E+01 0.419E-01
   0.775E+02 -.705E+02 -.221E+02   -.806E+02 0.756E+02 0.221E+02   0.306E+01 -.506E+01 -.579E-01
   -.243E+02 -.156E+02 -.100E+03   0.272E+02 0.173E+02 0.105E+03   -.295E+01 -.174E+01 -.482E+01
   0.226E+02 0.125E+02 0.106E+03   -.255E+02 -.142E+02 -.111E+03   0.293E+01 0.172E+01 0.483E+01
   0.169E+00 0.269E+02 -.103E+03   -.172E+00 -.303E+02 0.107E+03   0.215E-02 0.342E+01 -.483E+01
   -.206E+00 -.273E+02 0.104E+03   0.221E+00 0.307E+02 -.109E+03   -.151E-01 -.340E+01 0.484E+01
   -.776E+02 0.431E+02 0.592E+02   0.807E+02 -.448E+02 -.640E+02   -.306E+01 0.169E+01 0.477E+01
   0.774E+02 -.438E+02 -.598E+02   -.804E+02 0.455E+02 0.645E+02   0.306E+01 -.170E+01 -.476E+01
   -.996E+02 0.277E+02 0.198E+02   0.106E+03 -.276E+02 -.197E+02   -.591E+01 -.637E-01 -.460E-01
   0.102E+03 -.315E+02 -.225E+02   -.108E+03 0.314E+02 0.225E+02   0.590E+01 0.309E-01 0.171E-01
   0.746E+02 0.826E+02 0.175E+02   -.776E+02 -.876E+02 -.177E+02   0.305E+01 0.496E+01 0.190E+00
   -.738E+02 -.678E+02 -.327E+02   0.768E+02 0.729E+02 0.328E+02   -.303E+01 -.505E+01 -.128E+00
   0.108E+03 0.252E+02 0.179E+02   -.114E+03 -.254E+02 -.181E+02   0.582E+01 0.249E+00 0.174E+00
   -.973E+02 -.370E+02 -.264E+02   0.103E+03 0.371E+02 0.264E+02   -.589E+01 -.108E+00 -.806E-01
   0.230E+02 -.132E+02 -.102E+03   -.260E+02 0.149E+02 0.107E+03   0.299E+01 -.166E+01 -.483E+01
   -.241E+02 0.129E+02 0.104E+03   0.271E+02 -.145E+02 -.108E+03   -.298E+01 0.166E+01 0.483E+01
   -.135E+00 -.886E+02 0.587E+02   0.147E+00 0.921E+02 -.635E+02   -.123E-01 -.350E+01 0.476E+01
   0.481E+00 0.895E+02 -.593E+02   -.493E+00 -.930E+02 0.640E+02   0.157E-01 0.349E+01 -.478E+01
   -.244E+02 -.997E+02 0.177E+02   0.274E+02 0.105E+03 -.177E+02   -.293E+01 -.513E+01 -.581E-01
   0.227E+02 0.105E+03 -.233E+02   -.256E+02 -.110E+03 0.233E+02   0.294E+01 0.512E+01 0.436E-01
   -.459E+02 -.375E+02 -.273E+02   0.420E+02 0.406E+02 0.297E+02   0.397E+01 -.314E+01 -.232E+01
   -.452E+02 0.522E+02 0.358E+02   0.429E+02 -.564E+02 -.386E+02   0.225E+01 0.414E+01 0.280E+01
   -.818E+02 0.109E+02 -.334E+02   0.851E+02 -.129E+02 0.374E+02   -.326E+01 0.199E+01 -.398E+01
   -.803E+02 -.276E+02 0.226E+02   0.833E+02 0.307E+02 -.260E+02   -.301E+01 -.313E+01 0.339E+01
   -.120E+03 -.197E+03 0.138E+03   0.123E+03 0.198E+03 -.140E+03   -.319E+01 -.109E+01 0.239E+01
   0.123E+03 0.202E+03 -.142E+03   -.126E+03 -.203E+03 0.144E+03   0.322E+01 0.111E+01 -.246E+01
   0.241E+03 0.141E+03 -.273E+02   -.243E+03 -.142E+03 0.300E+02   0.215E+01 0.129E+01 -.271E+01
   -.220E+03 -.144E+03 0.740E+02   0.222E+03 0.145E+03 -.767E+02   -.236E+01 -.141E+01 0.267E+01
   -.232E+03 -.614E+01 0.139E+03   0.235E+03 0.842E+01 -.141E+03   -.249E+01 -.226E+01 0.238E+01
   0.236E+03 0.800E+01 -.142E+03   -.238E+03 -.103E+02 0.144E+03   0.252E+01 0.227E+01 -.244E+01
   0.122E+03 0.698E+02 -.220E+03   -.125E+03 -.717E+02 0.222E+03   0.317E+01 0.189E+01 -.176E+01
   -.115E+03 -.742E+02 0.249E+03   0.118E+03 0.762E+02 -.250E+03   -.326E+01 -.195E+01 0.173E+01
   0.808E+00 -.136E+03 -.232E+03   -.905E+00 0.140E+03 0.234E+03   0.945E-01 -.372E+01 -.183E+01
   0.282E+01 0.140E+03 0.238E+03   -.270E+01 -.143E+03 -.240E+03   -.121E+00 0.376E+01 0.186E+01
   -.232E+03 0.129E+03 -.506E+02   0.235E+03 -.131E+03 0.536E+02   -.249E+01 0.152E+01 -.291E+01
   0.236E+03 -.132E+03 0.531E+02   -.238E+03 0.133E+03 -.561E+02   0.252E+01 -.156E+01 0.295E+01
   -.106E+03 0.198E+03 0.142E+03   0.106E+03 -.202E+03 -.144E+03   0.628E+00 0.328E+01 0.234E+01
   0.125E+03 -.208E+03 -.148E+03   -.124E+03 0.212E+03 0.151E+03   -.718E+00 -.333E+01 -.239E+01
   0.241E+03 0.192E+02 0.142E+03   -.243E+03 -.170E+02 -.144E+03   0.215E+01 -.215E+01 0.211E+01
   -.220E+03 0.237E+02 -.160E+03   0.222E+03 -.258E+02 0.163E+03   -.236E+01 0.206E+01 -.221E+01
   0.131E+03 0.202E+03 0.145E+03   -.130E+03 -.205E+03 -.147E+03   -.832E+00 0.294E+01 0.210E+01
   -.920E+02 -.216E+03 -.154E+03   0.913E+02 0.219E+03 0.156E+03   0.626E+00 -.311E+01 -.224E+01
   -.120E+03 0.668E+02 -.231E+03   0.124E+03 -.687E+02 0.232E+03   -.319E+01 0.192E+01 -.181E+01
   0.122E+03 -.686E+02 0.237E+03   -.125E+03 0.706E+02 -.238E+03   0.322E+01 -.196E+01 0.186E+01
   0.564E+00 -.265E+03 -.527E+02   -.664E+00 0.267E+03 0.556E+02   0.987E-01 -.292E+01 -.292E+01
   0.347E+01 0.271E+03 0.551E+02   -.334E+01 -.274E+03 -.580E+02   -.125E+00 0.297E+01 0.296E+01
   0.122E+03 -.186E+03 0.137E+03   -.125E+03 0.187E+03 -.139E+03   0.316E+01 -.105E+01 0.235E+01
   -.114E+03 0.211E+03 -.152E+03   0.118E+03 -.212E+03 0.155E+03   -.326E+01 0.101E+01 -.241E+01
   0.262E+02 -.250E+03 0.675E+02   -.280E+02 0.254E+03 -.675E+02   0.181E+01 -.315E+01 0.157E-01
   -.273E+02 0.255E+03 -.715E+02   0.291E+02 -.258E+03 0.716E+02   -.177E+01 0.314E+01 -.348E-01
   0.205E+03 0.119E+03 0.150E+03   -.206E+03 -.120E+03 -.153E+03   0.134E+01 0.791E+00 0.232E+01
   -.194E+03 -.138E+03 -.903E+02   0.196E+03 0.139E+03 0.931E+02   -.168E+01 -.986E+00 -.273E+01
   -.208E+03 0.147E+03 0.694E+02   0.210E+03 -.151E+03 -.694E+02   -.189E+01 0.310E+01 0.364E-01
   0.209E+03 -.147E+03 -.725E+02   -.211E+03 0.150E+03 0.726E+02   0.191E+01 -.305E+01 -.618E-01
   -.281E+02 -.209E+02 -.246E+03   0.299E+02 0.219E+02 0.249E+03   -.179E+01 -.106E+01 -.288E+01
   0.271E+02 0.113E+02 0.277E+03   -.289E+02 -.123E+02 -.280E+03   0.175E+01 0.103E+01 0.293E+01
   -.577E+00 0.324E+02 -.260E+03   0.574E+00 -.345E+02 0.263E+03   0.149E-02 0.208E+01 -.299E+01
   0.168E+01 -.311E+02 0.264E+03   -.169E+01 0.332E+02 -.267E+03   0.443E-02 -.202E+01 0.299E+01
   -.208E+03 0.114E+03 0.117E+03   0.210E+03 -.115E+03 -.120E+03   -.189E+01 0.104E+01 0.291E+01
   0.208E+03 -.116E+03 -.116E+03   -.210E+03 0.118E+03 0.119E+03   0.190E+01 -.105E+01 -.285E+01
   -.227E+03 0.937E+02 0.668E+02   0.230E+03 -.936E+02 -.668E+02   -.355E+01 -.621E-01 -.423E-01
   0.241E+03 -.108E+03 -.767E+02   -.244E+03 0.108E+03 0.767E+02   0.353E+01 0.733E-03 0.225E-02
   0.205E+03 0.181E+03 0.630E+02   -.206E+03 -.183E+03 -.630E+02   0.134E+01 0.245E+01 -.154E-01
   -.196E+03 -.130E+03 -.100E+03   0.197E+03 0.133E+03 0.100E+03   -.168E+01 -.291E+01 -.374E-01
   0.255E+03 0.923E+02 0.657E+02   -.257E+03 -.922E+02 -.657E+02   0.279E+01 -.247E-01 -.164E-01
   -.219E+03 -.120E+03 -.854E+02   0.222E+03 0.120E+03 0.854E+02   -.349E+01 -.380E-01 -.243E-01
   0.258E+02 -.169E+02 -.259E+03   -.276E+02 0.179E+02 0.262E+03   0.182E+01 -.101E+01 -.299E+01
   -.277E+02 0.150E+02 0.263E+03   0.295E+02 -.160E+02 -.266E+03   -.177E+01 0.989E+00 0.298E+01
   -.122E+01 -.236E+03 0.115E+03   0.122E+01 0.238E+03 -.118E+03   -.588E-02 -.217E+01 0.291E+01
   0.326E+01 0.240E+03 -.115E+03   -.328E+01 -.243E+03 0.118E+03   0.251E-01 0.219E+01 -.288E+01
   -.285E+02 -.240E+03 0.600E+02   0.303E+02 0.243E+03 -.599E+02   -.178E+01 -.307E+01 -.601E-01
   0.275E+02 0.265E+03 -.808E+02   -.292E+02 -.268E+03 0.808E+02   0.177E+01 0.312E+01 0.680E-02
   0.215E+02 -.792E+02 0.102E+02   -.250E+02 0.744E+02 -.616E+01   0.361E+01 0.474E+01 -.404E+01
   -.231E+02 0.817E+02 -.138E+02   0.267E+02 -.770E+02 0.978E+01   -.355E+01 -.470E+01 0.404E+01
   0.562E+02 0.294E+02 0.753E+02   -.504E+02 -.259E+02 -.774E+02   -.588E+01 -.352E+01 0.204E+01
   -.561E+02 -.451E+02 -.314E+02   0.503E+02 0.417E+02 0.335E+02   0.585E+01 0.350E+01 -.215E+01
   -.605E+02 0.608E+02 0.108E+02   0.547E+02 -.617E+02 -.677E+01   0.587E+01 0.917E+00 -.405E+01
   0.588E+02 -.587E+02 -.140E+02   -.531E+02 0.596E+02 0.998E+01   -.583E+01 -.886E+00 0.407E+01
   -.245E+02 -.203E+02 -.624E+02   0.282E+02 0.225E+02 0.567E+02   -.368E+01 -.221E+01 0.574E+01
   0.222E+02 0.749E+01 0.987E+02   -.259E+02 -.967E+01 -.930E+02   0.364E+01 0.220E+01 -.581E+01
   -.184E+01 0.280E+02 -.795E+02   0.205E+01 -.322E+02 0.737E+02   -.214E+00 0.426E+01 0.579E+01
   0.205E+01 -.258E+02 0.810E+02   -.232E+01 0.300E+02 -.753E+02   0.272E+00 -.422E+01 -.578E+01
   -.606E+02 0.303E+02 0.537E+02   0.548E+02 -.267E+02 -.559E+02   0.587E+01 -.355E+01 0.220E+01
   0.587E+02 -.324E+02 -.518E+02   -.529E+02 0.289E+02 0.539E+02   -.582E+01 0.355E+01 -.216E+01
   -.750E+02 0.117E+02 0.810E+01   0.727E+02 -.622E+01 -.419E+01   0.228E+01 -.552E+01 -.394E+01
   0.883E+02 -.285E+02 -.202E+02   -.859E+02 0.230E+02 0.162E+02   -.239E+01 0.553E+01 0.398E+01
   0.561E+02 0.808E+02 0.317E+01   -.503E+02 -.815E+02 0.775E+00   -.588E+01 0.778E+00 -.398E+01
   -.564E+02 -.439E+02 -.323E+02   0.506E+02 0.448E+02 0.284E+02   0.587E+01 -.893E+00 0.399E+01
   0.929E+02 0.109E+02 0.750E+01   -.907E+02 -.543E+01 -.358E+01   -.222E+01 -.553E+01 -.395E+01
   -.752E+02 -.311E+02 -.220E+02   0.731E+02 0.256E+02 0.181E+02   0.207E+01 0.555E+01 0.399E+01
   0.211E+02 -.156E+02 -.786E+02   -.247E+02 0.179E+02 0.728E+02   0.360E+01 -.228E+01 0.580E+01
   -.233E+02 0.135E+02 0.810E+02   0.268E+02 -.158E+02 -.753E+02   -.355E+01 0.229E+01 -.577E+01
   -.211E+01 -.661E+02 0.524E+02   0.231E+01 0.593E+02 -.546E+02   -.197E+00 0.686E+01 0.219E+01
   0.265E+01 0.690E+02 -.513E+02   -.291E+01 -.622E+02 0.534E+02   0.260E+00 -.681E+01 -.216E+01
   -.249E+02 -.655E+02 0.978E+00   0.285E+02 0.608E+02 0.297E+01   -.368E+01 0.470E+01 -.398E+01
   0.224E+02 0.960E+02 -.257E+02   -.260E+02 -.912E+02 0.218E+02   0.365E+01 -.477E+01 0.396E+01
   -.251E+03 -.181E+01 -.226E+01   0.251E+03 0.220E+01 0.255E+01   0.388E+00 -.395E+00 -.301E+00
   -.954E+02 -.314E+03 0.162E+03   0.789E+02 0.333E+03 -.159E+03   0.165E+02 -.190E+02 -.336E+01
   0.105E+03 0.326E+03 -.166E+03   -.886E+02 -.345E+03 0.162E+03   -.164E+02 0.190E+02 0.336E+01
   0.364E+03 0.213E+03 0.177E+02   -.373E+03 -.218E+03 -.422E+02   0.892E+01 0.520E+01 0.246E+02
   -.297E+03 -.189E+03 0.180E+02   0.306E+03 0.194E+03 0.708E+01   -.865E+01 -.499E+01 -.251E+02
   -.324E+03 0.722E+02 0.165E+03   0.332E+03 -.958E+02 -.161E+03   -.866E+01 0.237E+02 -.324E+01
   0.337E+03 -.692E+02 -.166E+03   -.346E+03 0.927E+02 0.163E+03   0.879E+01 -.235E+02 0.324E+01
   0.101E+03 0.564E+02 -.344E+03   -.845E+02 -.468E+02 0.361E+03   -.163E+02 -.966E+01 -.165E+02
   -.875E+02 -.560E+02 0.370E+03   0.714E+02 0.465E+02 -.386E+03   0.162E+02 0.955E+01 0.168E+02
   0.114E+01 -.108E+03 -.351E+03   -.105E+01 0.891E+02 0.367E+03   -.873E-01 0.190E+02 -.168E+02
   0.912E+01 0.115E+03 0.364E+03   -.927E+01 -.957E+02 -.380E+03   0.146E+00 -.189E+02 0.169E+02
   -.324E+03 0.179E+03 0.149E+02   0.333E+03 -.184E+03 -.383E+02   -.871E+01 0.463E+01 0.235E+02
   0.337E+03 -.181E+03 -.113E+02   -.346E+03 0.186E+03 0.346E+02   0.881E+01 -.459E+01 -.233E+02
   -.224E+03 0.239E+03 0.171E+03   0.248E+03 -.234E+03 -.167E+03   -.243E+02 -.515E+01 -.367E+01
   0.246E+03 -.245E+03 -.174E+03   -.270E+03 0.240E+03 0.170E+03   0.245E+02 0.483E+01 0.346E+01
   0.364E+03 0.852E+02 0.195E+03   -.373E+03 -.110E+03 -.192E+03   0.889E+01 0.250E+02 -.309E+01
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   0.249E+03 0.277E+03 0.198E+03   -.275E+03 -.272E+03 -.195E+03   0.261E+02 -.438E+01 -.313E+01
   -.182E+03 -.255E+03 -.180E+03   0.209E+03 0.250E+03 0.176E+03   -.265E+02 0.482E+01 0.347E+01
   -.957E+02 0.518E+02 -.349E+03   0.792E+02 -.425E+02 0.366E+03   0.166E+02 -.935E+01 -.168E+02
   0.104E+03 -.521E+02 0.362E+03   -.877E+02 0.428E+02 -.379E+03   -.164E+02 0.932E+01 0.169E+02
   0.426E+00 -.369E+03 0.120E+02   -.288E+00 0.379E+03 -.354E+02   -.140E+00 -.989E+01 0.234E+02
   0.103E+02 0.382E+03 -.877E+01   -.106E+02 -.391E+03 0.320E+02   0.252E+00 0.989E+01 -.233E+02
   0.100E+03 -.309E+03 0.165E+03   -.839E+02 0.328E+03 -.161E+03   -.163E+02 -.188E+02 -.377E+01
   -.867E+02 0.330E+03 -.174E+03   0.706E+02 -.349E+03 0.171E+03   0.162E+02 0.189E+02 0.353E+01
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   0.122E+03 0.688E+02 -.752E+02   -.101E+03 -.562E+02 0.570E+02   -.213E+02 -.127E+02 0.183E+02
   0.113E+03 0.634E+02 -.845E+02   -.924E+02 -.510E+02 0.668E+02   -.208E+02 -.125E+02 0.178E+02
   -.918E+02 -.587E+02 0.104E+03   0.707E+02 0.461E+02 -.862E+02   0.211E+02 0.127E+02 -.175E+02
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   -.105E+03 0.521E+02 -.798E+02   0.842E+02 -.392E+02 0.619E+02   0.213E+02 -.130E+02 0.179E+02
   0.121E+03 -.501E+02 0.896E+02   -.100E+03 0.371E+02 -.717E+02   -.213E+02 0.131E+02 -.180E+02
   -.456E+00 0.128E+03 0.918E+02   -.430E+00 -.104E+03 -.744E+02   0.882E+00 -.244E+02 -.175E+02
   0.261E+02 -.128E+03 -.892E+02   -.258E+02 0.103E+03 0.717E+02   -.357E+00 0.246E+02 0.176E+02
   0.113E+03 -.607E+02 0.876E+02   -.924E+02 0.481E+02 -.701E+02   -.208E+02 0.127E+02 -.175E+02
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   -.543E+03 0.291E+03 0.207E+03   0.545E+03 -.292E+03 -.208E+03   -.242E+01 0.129E+01 0.914E+00
   0.545E+03 -.303E+03 -.217E+03   -.547E+03 0.305E+03 0.218E+03   0.236E+01 -.129E+01 -.941E+00
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   0.369E+00 -.424E+00 0.663E+03   -.364E+00 0.415E+00 -.666E+03   0.526E-02 0.173E-01 0.285E+01
   -.198E+03 0.334E+03 -.295E+01   0.222E+03 -.374E+03 0.302E+01   -.237E+02 0.399E+02 -.652E-01
   0.194E+03 -.333E+03 -.547E+01   -.218E+03 0.373E+03 0.589E+01   0.237E+02 -.400E+02 -.410E+00
   0.188E+03 0.106E+03 0.346E+03   -.211E+03 -.120E+03 -.384E+03   0.232E+02 0.137E+02 0.375E+02
   -.195E+03 -.132E+03 -.284E+03   0.218E+03 0.145E+03 0.322E+03   -.233E+02 -.137E+02 -.376E+02
   -.391E+01 -.224E+03 0.316E+03   0.436E+01 0.251E+03 -.353E+03   -.455E+00 -.271E+02 0.378E+02
   -.149E+01 0.227E+03 -.314E+03   0.167E+01 -.254E+03 0.351E+03   -.184E+00 0.272E+02 -.377E+02
   0.194E+03 -.113E+03 -.313E+03   -.218E+03 0.126E+03 0.351E+03   0.238E+02 -.134E+02 -.376E+02
   -.198E+03 0.107E+03 0.316E+03   0.222E+03 -.120E+03 -.354E+03   -.237E+02 0.130E+02 0.378E+02
   0.400E+03 -.112E+02 -.921E+01   -.447E+03 0.104E+02 0.877E+01   0.462E+02 0.805E+00 0.440E+00
   -.378E+03 -.177E+02 -.136E+02   0.424E+03 0.183E+02 0.142E+02   -.463E+02 -.640E+00 -.572E+00
   0.188E+03 0.362E+03 -.134E+02   -.211E+03 -.402E+03 0.127E+02   0.232E+02 0.400E+02 0.726E+00
   -.196E+03 -.311E+03 -.300E+02   0.220E+03 0.351E+03 0.305E+02   -.234E+02 -.400E+02 -.499E+00
   -.512E+03 -.394E+03 -.286E+03   0.527E+03 0.405E+03 0.294E+03   -.147E+02 -.116E+02 -.855E+01
 -----------------------------------------------------------------------------------------------
   0.226E+02 0.174E+02 0.123E+02   0.227E-12 0.159E-11 0.398E-12   -.226E+02 -.174E+02 -.123E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.74702      6.35419      4.54459        -0.001652     -0.001452     -0.001303
     32.31000     19.09050     13.67238        -0.000041     -0.003487      0.003535
     10.77303      9.67393      3.42241        -0.003486     -0.001681     -0.001001
     32.31220     15.79256     14.80013         0.002442      0.010333     -0.001505
     13.66117      4.76776      3.41332         0.000602     -0.005424     -0.002147
     29.43272     20.67342     14.80563         0.000213      0.000607     -0.001069
     10.76990      6.36400      8.05093        -0.003207     -0.003022      0.000247
     32.31281     19.08765     10.19854         0.002220      0.003716      0.004129
      8.17472      4.84224      3.46773        -0.002053     -0.004081     -0.000631
     35.23118     20.81511     14.90804         0.006056      0.007976      0.002770
     13.33258     10.82964      1.40192        -0.004589     -0.004284      0.003823
     29.76281     14.61738     16.83459        -0.003562     -0.001445      0.002361
      5.63864      3.32301      5.75151        -0.003271     -0.001336      0.004853
     37.41409     22.10903     12.59198         0.003546     -0.001213      0.005979
     15.91370      6.46138      1.38710        -0.004218      0.001419      0.001959
     27.17112     18.97969     16.85516        -0.001817     -0.003084      0.000325
      8.19989      4.83354      9.85336         0.001371      0.001384     -0.001934
     34.87201     20.61000      8.46923        -0.000192     -0.000977      0.007210
     10.68422      9.33718      9.80749        -0.001035     -0.000819     -0.002945
     32.40765     16.09957      8.41976         0.000138     -0.001194     -0.001828
     15.91176      3.39887      5.68084        -0.002867      0.001935     -0.000465
     27.16348     22.06915     12.53505         0.000532     -0.002614     -0.001497
     13.45537      1.92044      1.37554         0.001314      0.001081      0.000540
     29.68803     23.49131     16.82326         0.001630     -0.001893     -0.001284
      5.64083      6.50403      1.29773        -0.003432      0.005102     -0.003039
     37.40777     19.04452     16.87258         0.004497      0.004363     -0.001688
      8.39087      1.81963      1.30475         0.001790     -0.002955     -0.002982
     34.76023     23.55016     16.86440        -0.000218     -0.003983     -0.002816
     13.31998      4.83563      9.79942        -0.001818      0.000636     -0.003145
     29.75590     20.63198      8.41741        -0.000027      0.000753      0.001689
     10.69077     12.30303      5.69048        -0.000164     -0.005405     -0.003628
     32.39433     13.14235     12.54307         0.002898      0.000506     -0.003990
      8.19494     10.87857      1.38174         0.004886     -0.002778      0.003346
     34.85832     14.66149     16.81031         0.004845      0.007362     -0.003753
     38.19606     20.62506     14.75595         0.028283      0.003781      0.002763
     16.65566     19.18258     13.74192        -0.001280      0.000101      0.000138
     17.75349     19.61153     15.09228         0.017685     -0.016596     -0.011463
     17.70388     20.63129     13.62352         0.018172     -0.016200     -0.010140
     13.42053      8.75603      2.10824         0.000625     -0.010497      0.000528
     29.66219     16.68825     16.12488        -0.006252      0.000414      0.002520
      7.41078      4.37691      6.50904         0.000090      0.000681      0.003353
     35.64922     21.05689     11.81936         0.001040     -0.000047      0.004330
     14.14146      7.53494      2.10435        -0.004683      0.007590     -0.002011
     28.93941     17.90810     16.12867         0.003390     -0.002132     -0.002957
      8.12267      4.79629      7.66219        -0.000674     -0.001052     -0.006432
     34.94528     20.64305     10.65905        -0.000333     -0.001265      0.014070
     10.71854      9.42495      7.61746        -0.003276     -0.002502     -0.008030
     32.36155     16.01595     10.60887         0.000521      0.000787      0.003547
     14.13809      4.42780      6.45741        -0.003898     -0.000390      0.006811
     28.93372     21.03442     11.75904         0.003755     -0.003911     -0.003455
     11.60246      2.87505      2.05804        -0.003946      0.000260      0.000704
     31.53224     22.53025     16.13215         0.005301     -0.003327     -0.001571
      7.41233      7.56736      2.04283        -0.000031      0.003060     -0.000000
     35.64000     17.97250     16.13662         0.001575      0.005211     -0.004077
     10.18408      2.85178      2.04166         0.002205     -0.001245     -0.000365
     32.95089     22.54323     16.14100        -0.004046     -0.004856     -0.003229
     13.41514      4.82806      7.60958         0.003968     -0.005749     -0.001890
     29.65748     20.63455     10.60682        -0.000902     -0.000419      0.007051
     10.71997     10.25207      6.46595        -0.002762     -0.007661      0.000007
     32.35858     15.18980     11.76120         0.002353      0.003226     -0.005788
      8.12307      8.79500      2.06342         0.001544     -0.007786      0.002544
     34.93457     16.74167     16.12563         0.006969      0.012182     -0.005006
     13.87559      9.88483      1.40735        -0.004191      0.008541     -0.001578
     29.21529     15.55945     16.83099        -0.008134      0.004798      0.002472
      6.20745      3.65912      6.61722        -0.005898     -0.002611     -0.002587
     36.85363     21.77785     11.71878         0.001414     -0.001599      0.005737
     15.34836      7.39302      1.39863         0.001462     -0.001812     -0.001199
     27.73787     18.04914     16.84119        -0.010089      0.009695      0.001530
      7.66076      4.51596      8.96109        -0.000738     -0.000138      0.005897
     35.40903     20.92505      9.36378         0.001894      0.000341      0.001786
     10.68529      9.96244      8.91494        -0.002136     -0.001854      0.003780
     32.40437     15.47647      9.31356        -0.000215      0.003000     -0.009526
     15.34409      3.71357      6.55621         0.005217     -0.003701      0.001719
     27.73107     21.75356     11.66006        -0.004080      0.000642      0.002955
     12.36567      1.91317      1.37029        -0.000237     -0.004946     -0.003777
     30.77777     23.49226     16.82306        -0.008068     -0.002575     -0.001154
      6.20797      7.43314      1.33113        -0.004297     -0.004166     -0.000438
     36.84611     18.11156     16.84691         0.008390      0.014816     -0.001988
      9.47859      1.86317      1.33520        -0.009015     -0.000410     -0.000582
     33.67016     23.52589     16.84650         0.002577      0.000717      0.000800
     13.86635      4.53253      8.90656        -0.000740     -0.000155      0.004659
     29.20935     20.93470      9.31016         0.000877     -0.000449     -0.006636
     10.68906     11.65298      6.56503        -0.001125      0.000081     -0.006711
     32.39682     13.78895     11.66598         0.003323     -0.001161     -0.003961
      7.65847      9.93002      1.37444         0.002243      0.005486     -0.000900
     35.39741     15.60882     16.81485         0.006910      0.004573     -0.002387
     15.06026      9.73591      0.71240        -0.001294     -0.000560      0.002811
     28.03312     15.70633     17.53162        -0.000513      0.004282     -0.001958
      5.75851      3.38628      7.89543        -0.001094     -0.000456      0.009562
     37.30766     22.05273     10.44058        -0.000164     -0.001454      0.004824
     15.78736      8.50683      0.70791        -0.002761      0.002775      0.002199
     27.30483     16.93572     17.53616        -0.004199     -0.007157      0.004431
      6.47583      3.80950      9.05514        -0.004791     -0.002182      0.001025
     36.59331     21.63057      9.27785         0.000486     -0.000562      0.008543
     10.64986     11.34071      9.00399         0.000619      0.002762     -0.005707
     32.44686     14.09815      9.22716        -0.000475     -0.004658     -0.000605
     15.77952      3.42252      7.83548        -0.000464      0.002046     -0.001701
     27.29738     22.04833     10.38087         0.001244     -0.001999     -0.005519
     11.66067      0.94495      0.67793        -0.001884     -0.001782     -0.001914
     31.49291     24.45232     17.51256         0.006691      0.000985      0.001291
      5.75637      8.55128      0.65649         0.000415      0.011319     -0.002983
     37.30015     16.99265     17.52238         0.003241      0.001211      0.001204
     10.23311      0.92195      0.66179         0.006897     -0.008080     -0.005965
     32.92157     24.47127     17.52585        -0.000933     -0.004628     -0.003137
     15.05069      3.82675      8.99515         0.000909      0.001017     -0.000268
     28.02669     21.64387      9.22065        -0.003082      0.001145      0.004407
     10.65253     12.17416      7.84419         0.000581     -0.001991      0.003562
     32.44301     13.26481     10.38783         0.000188      0.003123     -0.005897
      6.47352      9.78574      0.67653        -0.002586      0.000096     -0.000989
     36.58422     15.75653     17.50587         0.003584      0.010084     -0.003247
     17.10696     20.01058     14.30200         0.014320     -0.006770     -0.004164
     12.30722      8.55384      2.87321         0.002422     -0.005568     -0.003136
     30.76899     16.89047     15.35176        -0.002059      0.001668      0.001179
      8.11686      4.80150      5.42071        -0.004880     -0.003861     -0.000578
     34.92677     20.62176     12.89789         0.001873      0.001280      0.006000
     13.42757      6.65479      2.86768        -0.003992      0.003720     -0.001378
     29.64636     18.78637     15.35678        -0.005690      0.000234      0.002615
      9.23084      5.45736      7.21698        -0.000821     -0.002489      0.000172
     33.83328     19.98084     11.09147         0.001863      0.002061      0.006874
     10.74634      8.13369      7.17381        -0.002821     -0.003120      0.000681
     32.32476     17.30751     11.05106         0.000412     -0.000810     -0.004388
     13.42662      4.86449      5.37550        -0.003471     -0.002412      0.005833
     29.64091     20.59002     12.84080        -0.001871     -0.000223     -0.000643
     11.96538      3.94624      2.82365        -0.001157     -0.000907      0.000642
     31.15472     21.46373     15.36776         0.000326     -0.000234      0.000070
      8.11993      6.67731      2.79753        -0.004501     -0.003582     -0.001052
     34.91848     18.85060     15.37402         0.006962      0.006885      0.000998
      9.75252      3.90490      2.79441        -0.004344     -0.004459     -0.001808
     33.35932     21.48258     15.38026         0.000508     -0.000649     -0.000246
     12.30323      5.48604      7.16776         0.002900     -0.006484     -0.002916
     30.76527     19.96988     11.04983        -0.000551      0.001069     -0.000150
     10.74839      9.41916      5.38339        -0.002186     -0.002281     -0.002610
     32.32128     16.02469     12.84146         0.002626     -0.000219     -0.002590
      9.23234      8.59059      2.83275        -0.000327     -0.002251     -0.001274
     33.82326     16.93536     15.35841         0.005467      0.006141     -0.003153
     12.33695      7.29035      3.31080        -0.011048     -0.007656      0.006717
     30.73460     18.15132     14.90893        -0.001619      0.002282      0.000589
      9.20180      5.44483      5.87627        -0.004097     -0.003436     -0.000003
     33.85282     19.98670     12.42939         0.000644      0.001853      0.007531
     10.76164      8.16055      5.83673        -0.002709     -0.001467      0.000515
     32.30328     17.28205     12.38727         0.001465      0.001749     -0.002134
     12.33531      5.49045      5.83088        -0.011233      0.001113     -0.007975
     30.72995     19.96080     12.38601         0.000759     -0.000263      0.001334
     10.84109      4.54174      3.24920        -0.002494     -0.005239     -0.002062
     32.27009     20.86175     14.93569         0.000475     -0.002397     -0.000860
      9.20445      7.31833      3.25658        -0.003861     -0.002960     -0.000718
     33.84390     18.20197     14.92712         0.004582      0.008137     -0.001733
     10.80746     11.72786      2.73640        -0.002727     -0.009093      0.002284
     32.34076     13.74616     15.50036         0.004213      0.013220      0.007794
     15.47413      3.80238      2.72632        -0.012465      0.004824      0.003275
     27.65069     21.66406     15.52602         0.005503      0.007727      0.002345
     10.80481      6.37791     10.21647        -0.002796     -0.000377     -0.007670
     32.32781     19.08998      8.03549         0.010573      0.008611      0.003214
     16.96803      8.39107      0.00297        -0.005915      0.000694      0.004061
     15.52245     10.83105      0.01258        -0.004033      0.000142      0.003363
     37.06683     21.91733      8.01430        -0.000788      0.000071      0.003131
     38.48915     22.75737     10.32014         0.001844      0.000462      0.003434
     10.61813     13.54758      7.96495        -0.001144     -0.000742     -0.003404
     10.61070     11.89242     10.26804         0.000083     -0.000906     -0.003675
     15.51096      3.52101     10.25955        -0.001240      0.001092     -0.002067
     16.95904      2.71718      7.95748        -0.001107      0.001731     -0.000106
     30.76822     25.40511     18.19812        -0.000435     -0.000446     -0.000539
     33.60368     25.44667     18.22723         0.001531     -0.001511     -0.001443
     37.05999     14.65538     18.18741         0.002614      0.004927      0.000611
     38.48411     17.10835     18.22289         0.003281      0.005444      0.002444
     36.52214     21.76500     15.60673        -0.011544      0.017520      0.012821
 -----------------------------------------------------------------------------------
    total drift:                                0.010607     -0.006299     -0.003675


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1208.19330921 eV

  energy  without entropy=    -1208.19324366  energy(sigma->0) =    -1208.19327643
 


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


    POTLOK:  cpu time    1.0630: real time    1.0631


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


 stress matrix after NEB project (eV)
     -3.61773      0.30874      0.22646
      0.30874     -5.39621      0.41703
      0.22646      0.41703     -5.65203
  FORCES: max atom, RMS     0.028668    0.008022
  FORCE total and by dimension    0.103362    0.028283
  Stress total and by dimension    8.648323    5.652027
 writing wavefunctions
     LOOP+:  cpu time  133.1216: real time  133.4132
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.376   0.375   9.867  10.618
  2        0.387   0.404   9.876  10.667
  3        0.392   0.497   7.158   8.047
  4        0.394   0.502   7.156   8.052
  5        0.391   0.496   7.157   8.045
  6        0.393   0.498   7.153   8.044
  7        0.393   0.500   7.159   8.052
  8        0.394   0.500   7.155   8.049
  9        0.361   0.357   9.298  10.016
 10        0.420   0.516   9.027   9.964
 11        0.627   0.048   0.000   0.675
 12        0.628   0.048   0.000   0.676
 13        0.634   0.047   0.000   0.681
 14        0.630   0.048   0.000   0.678
 15        0.627   0.048   0.000   0.675
 16        0.628   0.048   0.000   0.676
 17        0.628   0.048   0.000   0.676
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.628   0.048   0.000   0.676
 21        0.627   0.048   0.000   0.675
 22        0.628   0.048   0.000   0.676
 23        0.628   0.048   0.000   0.676
 24        0.628   0.048   0.000   0.676
 25        0.634   0.047   0.000   0.681
 26        0.630   0.048   0.000   0.677
 27        0.634   0.047   0.000   0.681
 28        0.627   0.048   0.000   0.675
 29        0.627   0.048   0.000   0.675
 30        0.628   0.048   0.000   0.676
 31        0.628   0.048   0.000   0.675
 32        0.628   0.048   0.000   0.676
 33        0.628   0.048   0.000   0.676
 34        0.627   0.048   0.000   0.675
 35        0.633   0.046   0.000   0.679
 36        0.641   0.043   0.000   0.684
 37        0.640   0.044   0.000   0.684
 38        0.640   0.043   0.000   0.684
 39        0.867   1.800   0.000   2.667
 40        0.867   1.800   0.000   2.668
 41        0.867   1.801   0.000   2.668
 42        0.866   1.795   0.000   2.661
 43        0.867   1.799   0.000   2.666
 44        0.867   1.800   0.000   2.667
 45        0.866   1.798   0.000   2.664
 46        0.868   1.800   0.000   2.668
 47        0.867   1.800   0.000   2.667
 48        0.867   1.800   0.000   2.668
 49        0.867   1.799   0.000   2.666
 50        0.867   1.799   0.000   2.665
 51        0.866   1.797   0.000   2.663
 52        0.867   1.799   0.000   2.667
 53        0.867   1.801   0.000   2.668
 54        0.866   1.796   0.000   2.662
 55        0.867   1.802   0.000   2.668
 56        0.866   1.796   0.000   2.662
 57        0.867   1.800   0.000   2.667
 58        0.867   1.800   0.000   2.667
 59        0.867   1.799   0.000   2.666
 60        0.867   1.800   0.000   2.667
 61        0.866   1.798   0.000   2.664
 62        0.868   1.800   0.000   2.668
 63        0.863   1.798   0.000   2.661
 64        0.863   1.798   0.000   2.661
 65        0.861   1.799   0.000   2.660
 66        0.861   1.795   0.000   2.656
 67        0.862   1.797   0.000   2.660
 68        0.863   1.799   0.000   2.661
 69        0.862   1.795   0.000   2.657
 70        0.863   1.799   0.000   2.662
 71        0.863   1.798   0.000   2.661
 72        0.863   1.799   0.000   2.662
 73        0.862   1.797   0.000   2.660
 74        0.862   1.798   0.000   2.660
 75        0.862   1.794   0.000   2.656
 76        0.863   1.799   0.000   2.662
 77        0.861   1.799   0.000   2.660
 78        0.862   1.795   0.000   2.657
 79        0.861   1.799   0.000   2.661
 80        0.861   1.793   0.000   2.655
 81        0.863   1.798   0.000   2.661
 82        0.863   1.799   0.000   2.661
 83        0.863   1.798   0.000   2.661
 84        0.862   1.798   0.000   2.661
 85        0.862   1.795   0.000   2.657
 86        0.863   1.799   0.000   2.662
 87        0.851   1.736   0.000   2.588
 88        0.851   1.736   0.000   2.587
 89        0.851   1.737   0.000   2.588
 90        0.850   1.733   0.000   2.583
 91        0.851   1.736   0.000   2.587
 92        0.851   1.736   0.000   2.587
 93        0.850   1.734   0.000   2.585
 94        0.851   1.736   0.000   2.587
 95        0.851   1.736   0.000   2.587
 96        0.851   1.736   0.000   2.588
 97        0.851   1.736   0.000   2.587
 98        0.851   1.735   0.000   2.587
 99        0.850   1.734   0.000   2.584
100        0.851   1.735   0.000   2.587
101        0.851   1.737   0.000   2.588
102        0.850   1.734   0.000   2.584
103        0.851   1.737   0.000   2.588
104        0.850   1.732   0.000   2.582
105        0.851   1.736   0.000   2.587
106        0.851   1.736   0.000   2.587
107        0.851   1.736   0.000   2.588
108        0.851   1.736   0.000   2.587
109        0.851   1.735   0.000   2.585
110        0.851   1.736   0.000   2.587
111        0.841   1.807   0.000   2.648
112        1.243   2.626   0.000   3.869
113        1.243   2.628   0.000   3.871
114        1.243   2.610   0.000   3.853
115        1.244   2.610   0.000   3.853
116        1.242   2.625   0.000   3.867
117        1.242   2.626   0.000   3.868
118        1.242   2.627   0.000   3.869
119        1.243   2.628   0.000   3.871
120        1.243   2.627   0.000   3.869
121        1.243   2.628   0.000   3.870
122        1.242   2.625   0.000   3.867
123        1.242   2.626   0.000   3.868
124        1.242   2.625   0.000   3.867
125        1.243   2.627   0.000   3.869
126        1.243   2.610   0.000   3.853
127        1.244   2.610   0.000   3.854
128        1.243   2.610   0.000   3.854
129        1.245   2.612   0.000   3.857
130        1.243   2.627   0.000   3.869
131        1.243   2.627   0.000   3.870
132        1.242   2.625   0.000   3.868
133        1.242   2.628   0.000   3.870
134        1.242   2.626   0.000   3.868
135        1.243   2.629   0.000   3.871
136        1.256   2.553   0.000   3.809
137        1.256   2.556   0.000   3.812
138        1.256   2.546   0.000   3.802
139        1.256   2.558   0.000   3.814
140        1.256   2.553   0.000   3.809
141        1.257   2.556   0.000   3.812
142        1.256   2.553   0.000   3.809
143        1.256   2.555   0.000   3.812
144        1.256   2.546   0.000   3.802
145        1.256   2.560   0.000   3.816
146        1.256   2.546   0.000   3.802
147        1.256   2.559   0.000   3.815
148        1.596   3.520   0.000   5.116
149        1.597   3.519   0.000   5.116
150        1.596   3.519   0.000   5.116
151        1.597   3.519   0.000   5.115
152        1.596   3.520   0.000   5.116
153        1.597   3.519   0.000   5.116
154        1.560   3.585   0.000   5.145
155        1.560   3.586   0.000   5.146
156        1.560   3.586   0.000   5.146
157        1.560   3.583   0.000   5.142
158        1.560   3.586   0.000   5.146
159        1.560   3.585   0.000   5.145
160        1.560   3.585   0.000   5.145
161        1.560   3.585   0.000   5.145
162        1.560   3.586   0.000   5.146
163        1.560   3.582   0.000   5.141
164        1.560   3.586   0.000   5.145
165        1.560   3.583   0.000   5.143
166        1.595   3.186   0.000   4.782
------------------------------------------------
tot      159.100 296.645  81.005 536.751
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.001   0.001   0.001
  2       -0.000   0.001   0.002   0.002
  3        0.013   0.074   2.343   2.430
  4        0.013   0.075   2.350   2.437
  5        0.013   0.074   2.344   2.430
  6        0.013   0.074   2.354   2.441
  7        0.013   0.074   2.341   2.428
  8        0.013   0.075   2.349   2.437
  9        0.001   0.001   0.017   0.019
 10       -0.010  -0.015   0.648   0.623
 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        0.001   0.000   0.000   0.001
 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        0.001   0.000   0.000   0.001
 27        0.000   0.000   0.000   0.000
 28        0.001   0.000   0.000   0.001
 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        0.001   0.001   0.000   0.002
 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        0.002   0.006   0.000   0.007
 40        0.002   0.006   0.000   0.008
 41        0.001   0.002   0.000   0.002
 42        0.001   0.004   0.000   0.005
 43        0.002   0.006   0.000   0.007
 44        0.002   0.006   0.000   0.008
 45        0.001   0.004   0.000   0.005
 46        0.002   0.006   0.000   0.008
 47        0.002   0.006   0.000   0.008
 48        0.002   0.006   0.000   0.008
 49        0.002   0.006   0.000   0.007
 50        0.002   0.006   0.000   0.008
 51        0.001   0.004   0.000   0.005
 52        0.002   0.006   0.000   0.008
 53        0.001   0.002   0.000   0.002
 54        0.001   0.004   0.000   0.005
 55        0.001   0.002   0.000   0.002
 56        0.001   0.004   0.000   0.005
 57        0.002   0.006   0.000   0.007
 58        0.002   0.006   0.000   0.008
 59        0.002   0.006   0.000   0.008
 60        0.002   0.006   0.000   0.008
 61        0.001   0.004   0.000   0.005
 62        0.002   0.006   0.000   0.008
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 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   0.001   0.000   0.001
 69       -0.000   0.001   0.000   0.001
 70       -0.000   0.001   0.000   0.001
 71        0.000   0.001   0.000   0.001
 72        0.000   0.001   0.000   0.001
 73        0.000   0.001   0.000   0.001
 74        0.000   0.001   0.000   0.001
 75       -0.000   0.001   0.000   0.001
 76       -0.000   0.001   0.000   0.001
 77        0.000   0.000   0.000   0.000
 78       -0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80       -0.000   0.002   0.000   0.002
 81        0.000   0.001   0.000   0.001
 82        0.000   0.001   0.000   0.001
 83        0.000   0.001   0.000   0.001
 84        0.000   0.001   0.000   0.001
 85       -0.000   0.001   0.000   0.001
 86       -0.000   0.001   0.000   0.001
 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   0.000   0.000   0.000
111        0.001   0.007   0.000   0.008
112        0.013   0.043   0.000   0.056
113        0.013   0.045   0.000   0.058
114        0.001   0.008   0.000   0.009
115        0.010   0.039   0.000   0.048
116        0.013   0.043   0.000   0.056
117        0.013   0.045   0.000   0.057
118        0.012   0.039   0.000   0.050
119        0.012   0.039   0.000   0.051
120        0.013   0.043   0.000   0.056
121        0.013   0.045   0.000   0.058
122        0.013   0.043   0.000   0.056
123        0.013   0.045   0.000   0.057
124        0.012   0.038   0.000   0.050
125        0.012   0.040   0.000   0.052
126        0.001   0.008   0.000   0.008
127        0.010   0.039   0.000   0.049
128        0.001   0.008   0.000   0.008
129        0.011   0.044   0.000   0.056
130        0.013   0.044   0.000   0.056
131        0.013   0.045   0.000   0.058
132        0.013   0.043   0.000   0.056
133        0.013   0.045   0.000   0.058
134        0.012   0.039   0.000   0.050
135        0.012   0.039   0.000   0.052
136        0.005  -0.008   0.000  -0.003
137        0.005  -0.008   0.000  -0.003
138        0.002  -0.004   0.000  -0.001
139        0.003  -0.005   0.000  -0.001
140        0.005  -0.008   0.000  -0.003
141        0.005  -0.008   0.000  -0.003
142        0.005  -0.008   0.000  -0.003
143        0.005  -0.008   0.000  -0.003
144        0.002  -0.004   0.000  -0.001
145        0.003  -0.004   0.000  -0.001
146        0.002  -0.004   0.000  -0.001
147        0.003  -0.005   0.000  -0.001
148        0.003   0.140   0.000   0.144
149        0.003   0.144   0.000   0.147
150        0.003   0.141   0.000   0.144
151        0.003   0.146   0.000   0.149
152        0.003   0.140   0.000   0.143
153        0.003   0.144   0.000   0.148
154        0.000   0.001   0.000   0.001
155        0.000   0.001   0.000   0.001
156        0.000   0.000   0.000   0.000
157       -0.000   0.000   0.000   0.000
158        0.000   0.001   0.000   0.001
159        0.000   0.001   0.000   0.001
160        0.000   0.001   0.000   0.001
161        0.000   0.001   0.000   0.001
162        0.000   0.000   0.000   0.000
163       -0.000   0.000   0.000   0.000
164        0.000   0.000   0.000   0.000
165       -0.000   0.000   0.000   0.000
166        0.012   0.895   0.000   0.906
------------------------------------------------
tot        0.450   3.173  14.748  18.371
 

 total amount of memory used by VASP on root node   195388. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32824. kBytes
   fftplans  :      19586. kBytes
   grid      :      75264. kBytes
   one-center:        217. kBytes
   wavefun   :      37497. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      323.084
                            User time (sec):      319.123
                          System time (sec):        3.961
                         Elapsed time (sec):      325.970
  
                   Maximum memory used (kb):      392236.
                   Average memory used (kb):           0.
  
                          Minor page faults:       118856
                          Major page faults:            8
                 Voluntary context switches:        13391
