 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.05  23:01:26
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE 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 cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.250  0.250  0.250- 131 2.21 137 2.21 135 2.22 141 2.22 139 2.22 133 2.22
   2  0.750  0.750  0.750- 132 2.21 138 2.21 136 2.22 142 2.22 140 2.22 134 2.22
   3  0.187  0.442  0.188- 129 1.97 107 1.98 127 1.98 143 2.17
   4  0.813  0.558  0.812- 130 1.97 108 1.98 128 1.98 144 2.17
   5  0.443  0.188  0.188- 119 1.97 111 1.98 117 1.98 145 2.17
   6  0.557  0.812  0.812- 120 1.97 112 1.98 118 1.98 146 2.17
   7  0.187  0.188  0.442- 113 1.97 125 1.97 115 1.98 147 2.17
   8  0.813  0.812  0.558- 114 1.97 126 1.97 116 1.98 148 2.17
   9  0.190  0.190  0.191- 109 1.94 121 1.94 123 1.94
  10  0.810  0.810  0.809- 110 1.94 122 1.94 124 1.94
  11  0.311  0.538  0.077-  59 1.09
  12  0.689  0.462  0.923-  60 1.09
  13  0.072  0.073  0.313-  61 1.09
  14  0.928  0.927  0.687-  62 1.09
  15  0.540  0.312  0.075-  63 1.09
  16  0.460  0.688  0.925-  64 1.09
  17  0.076  0.077  0.540-  65 1.09
  18  0.924  0.923  0.460-  66 1.09
  19  0.076  0.312  0.538-  67 1.09
  20  0.924  0.688  0.462-  68 1.09
  21  0.540  0.075  0.312-  69 1.09
  22  0.460  0.925  0.688-  70 1.09
  23  0.542  0.076  0.076-  71 1.09
  24  0.458  0.924  0.924-  72 1.09
  25  0.072  0.313  0.073-  73 1.09
  26  0.928  0.687  0.927-  74 1.09
  27  0.312  0.073  0.073-  75 1.09
  28  0.688  0.927  0.927-  76 1.09
  29  0.311  0.077  0.538-  77 1.09
  30  0.689  0.923  0.462-  78 1.09
  31  0.076  0.539  0.312-  79 1.09
  32  0.924  0.461  0.688-  80 1.09
  33  0.076  0.540  0.077-  81 1.09
  34  0.924  0.460  0.923-  82 1.09
  35  0.355  0.418  0.115- 107 1.37  59 1.40  39 1.42
  36  0.645  0.582  0.885- 108 1.37  60 1.40  40 1.42
  37  0.113  0.113  0.356- 109 1.36  61 1.40  41 1.42
  38  0.887  0.887  0.644- 110 1.36  62 1.40  42 1.42
  39  0.419  0.355  0.115- 111 1.37  63 1.40  35 1.42
  40  0.581  0.645  0.885- 112 1.37  64 1.40  36 1.42
  41  0.114  0.114  0.420- 113 1.36  65 1.40  37 1.42
  42  0.886  0.886  0.580- 114 1.36  66 1.40  38 1.42
  43  0.115  0.355  0.418- 115 1.37  67 1.40  55 1.42
  44  0.885  0.645  0.582- 116 1.37  68 1.40  56 1.42
  45  0.419  0.115  0.355- 117 1.37  69 1.40  53 1.42
  46  0.581  0.885  0.645- 118 1.37  70 1.40  54 1.42
  47  0.420  0.114  0.114- 119 1.36  71 1.40  51 1.42
  48  0.580  0.886  0.886- 120 1.36  72 1.40  52 1.42
  49  0.113  0.356  0.113- 121 1.36  73 1.40  57 1.42
  50  0.887  0.644  0.887- 122 1.36  74 1.40  58 1.42
  51  0.356  0.113  0.113- 123 1.36  75 1.40  47 1.42
  52  0.644  0.887  0.887- 124 1.36  76 1.40  48 1.42
  53  0.355  0.115  0.418- 125 1.36  77 1.40  45 1.42
  54  0.645  0.885  0.582- 126 1.36  78 1.40  46 1.42
  55  0.115  0.418  0.355- 127 1.37  79 1.40  43 1.42
  56  0.885  0.582  0.645- 128 1.37  80 1.40  44 1.42
  57  0.113  0.420  0.114- 129 1.36  81 1.40  49 1.42
  58  0.887  0.580  0.886- 130 1.36  82 1.40  50 1.42
  59  0.360  0.489  0.077-  11 1.09  83 1.38  35 1.40
  60  0.640  0.511  0.923-  12 1.09  84 1.38  36 1.40
  61  0.074  0.074  0.361-  13 1.09  85 1.38  37 1.40
  62  0.926  0.926  0.639-  14 1.09  86 1.38  38 1.40
  63  0.490  0.360  0.076-  15 1.09  87 1.38  39 1.40
  64  0.510  0.640  0.924-  16 1.09  88 1.38  40 1.40
  65  0.076  0.077  0.490-  17 1.09  89 1.38  41 1.40
  66  0.924  0.923  0.510-  18 1.09  90 1.38  42 1.40
  67  0.076  0.360  0.489-  19 1.09  91 1.38  43 1.40
  68  0.924  0.640  0.511-  20 1.09  92 1.38  44 1.40
  69  0.490  0.076  0.360-  21 1.09  93 1.38  45 1.40
  70  0.510  0.924  0.640-  22 1.09  94 1.38  46 1.40
  71  0.491  0.076  0.076-  23 1.09  95 1.38  47 1.40
  72  0.509  0.924  0.924-  24 1.09  96 1.38  48 1.40
  73  0.074  0.361  0.075-  25 1.09  97 1.38  49 1.40
  74  0.926  0.639  0.925-  26 1.09  98 1.38  50 1.40
  75  0.360  0.075  0.075-  27 1.09  99 1.38  51 1.40
  76  0.640  0.925  0.925-  28 1.09 100 1.38  52 1.40
  77  0.360  0.077  0.489-  29 1.09 101 1.38  53 1.40
  78  0.640  0.923  0.511-  30 1.09 102 1.38  54 1.40
  79  0.076  0.490  0.360-  31 1.09 103 1.38  55 1.40
  80  0.924  0.510  0.640-  32 1.09 104 1.38  56 1.40
  81  0.076  0.491  0.077-  33 1.09 105 1.38  57 1.40
  82  0.924  0.509  0.923-  34 1.09 106 1.38  58 1.40
  83  0.430  0.494  0.039- 150 1.38  59 1.38  87 1.43
  84  0.570  0.506  0.961- 149 1.38  60 1.38  88 1.43
  85  0.037  0.037  0.431- 151 1.38  61 1.38  89 1.43
  86  0.963  0.963  0.569- 152 1.38  62 1.38  90 1.43
  87  0.494  0.430  0.038- 149 1.38  63 1.38  83 1.43
  88  0.506  0.570  0.962- 150 1.38  64 1.38  84 1.43
  89  0.038  0.039  0.495- 152 1.38  65 1.38  85 1.43
  90  0.962  0.961  0.505- 151 1.38  66 1.38  86 1.43
  91  0.038  0.430  0.494- 154 1.38  67 1.38 103 1.43
  92  0.962  0.570  0.506- 153 1.38  68 1.38 104 1.43
  93  0.494  0.038  0.430- 156 1.38  69 1.38 101 1.43
  94  0.506  0.962  0.570- 155 1.38  70 1.38 102 1.43
  95  0.495  0.038  0.038- 158 1.38  71 1.38  99 1.43
  96  0.505  0.962  0.962- 157 1.38  72 1.38 100 1.43
  97  0.037  0.431  0.038- 159 1.38  73 1.38 105 1.43
  98  0.963  0.569  0.962- 160 1.38  74 1.38 106 1.43
  99  0.430  0.037  0.038- 157 1.38  75 1.38  95 1.43
 100  0.570  0.963  0.962- 158 1.38  76 1.38  96 1.43
 101  0.430  0.039  0.494- 155 1.38  77 1.38  93 1.43
 102  0.570  0.961  0.506- 156 1.38  78 1.38  94 1.43
 103  0.038  0.494  0.430- 153 1.38  79 1.38  91 1.43
 104  0.962  0.506  0.570- 154 1.38  80 1.38  92 1.43
 105  0.038  0.495  0.039- 160 1.38  81 1.38  97 1.43
 106  0.962  0.505  0.961- 159 1.38  82 1.38  98 1.43
 107  0.295  0.394  0.158- 131 1.34  35 1.37   3 1.98
 108  0.705  0.606  0.842- 132 1.34  36 1.37   4 1.98
 109  0.154  0.154  0.297- 133 1.34  37 1.36   9 1.94
 110  0.846  0.846  0.703- 134 1.34  38 1.36  10 1.94
 111  0.395  0.295  0.157- 131 1.34  39 1.37   5 1.98
 112  0.605  0.705  0.843- 132 1.34  40 1.37   6 1.98
 113  0.156  0.156  0.396- 133 1.34  41 1.36   7 1.97
 114  0.844  0.844  0.604- 134 1.34  42 1.36   8 1.97
 115  0.157  0.296  0.394- 135 1.34  43 1.37   7 1.98
 116  0.843  0.704  0.606- 136 1.34  44 1.37   8 1.98
 117  0.395  0.157  0.295- 137 1.34  45 1.37   5 1.98
 118  0.605  0.843  0.705- 138 1.34  46 1.37   6 1.98
 119  0.397  0.156  0.156- 139 1.34  47 1.36   5 1.97
 120  0.603  0.844  0.844- 140 1.34  48 1.36   6 1.97
 121  0.154  0.297  0.154- 141 1.34  49 1.36   9 1.94
 122  0.846  0.703  0.846- 142 1.34  50 1.36  10 1.94
 123  0.297  0.154  0.154- 139 1.34  51 1.36   9 1.94
 124  0.703  0.846  0.846- 140 1.34  52 1.36  10 1.94
 125  0.296  0.158  0.394- 137 1.34  53 1.36   7 1.97
 126  0.704  0.842  0.606- 138 1.34  54 1.36   8 1.97
 127  0.157  0.394  0.296- 135 1.34  55 1.37   3 1.98
 128  0.843  0.606  0.704- 136 1.34  56 1.37   4 1.98
 129  0.155  0.396  0.156- 141 1.34  57 1.36   3 1.97
 130  0.845  0.604  0.844- 142 1.34  58 1.36   4 1.97
 131  0.321  0.320  0.182- 107 1.34 111 1.34   1 2.21
 132  0.679  0.680  0.818- 108 1.34 112 1.34   2 2.21
 133  0.179  0.179  0.322- 109 1.34 113 1.34   1 2.22
 134  0.821  0.821  0.678- 110 1.34 114 1.34   2 2.22
 135  0.182  0.321  0.321- 115 1.34 127 1.34   1 2.22
 136  0.818  0.679  0.679- 116 1.34 128 1.34   2 2.22
 137  0.321  0.182  0.320- 125 1.34 117 1.34   1 2.21
 138  0.679  0.818  0.680- 126 1.34 118 1.34   2 2.21
 139  0.323  0.179  0.179- 123 1.34 119 1.34   1 2.22
 140  0.677  0.821  0.821- 124 1.34 120 1.34   2 2.22
 141  0.179  0.322  0.179- 121 1.34 129 1.34   1 2.22
 142  0.821  0.678  0.821- 122 1.34 130 1.34   2 2.22
 143  0.149  0.561  0.150-   3 2.17
 144  0.851  0.439  0.850-   4 2.17
 145  0.563  0.149  0.149-   5 2.17
 146  0.437  0.851  0.851-   6 2.17
 147  0.149  0.150  0.561-   7 2.17
 148  0.851  0.850  0.439-   8 2.17
 149  0.564  0.437  1.000-  84 1.38  87 1.38
 150  0.436  0.563  0.000-  83 1.38  88 1.38
 151  0.999  0.999  0.436-  85 1.38  90 1.38
 152  0.001  0.001  0.564-  86 1.38  89 1.38
 153  1.000  0.563  0.437- 103 1.38  92 1.38
 154  0.000  0.437  0.563- 104 1.38  91 1.38
 155  0.436  0.001  0.563- 101 1.38  94 1.38
 156  0.564  0.999  0.437- 102 1.38  93 1.38
 157  0.436  0.999  0.999-  99 1.38  96 1.38
 158  0.564  0.001  0.000- 100 1.38  95 1.38
 159  0.999  0.436  0.999-  97 1.38 106 1.38
 160  0.001  0.564  0.001-  98 1.38 105 1.38
 

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 =    160
   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  24  72  36   6  12
 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 =     706.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.96       323.64
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.739066  1.396632  7.431757  0.546219
  Thomas-Fermi vector in A             =   1.833140
 
 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           97
 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 :     7673.25
      direct lattice vectors                 reciprocal lattice vectors
   -12.319308278 18.079791301 -0.001624841    -0.000143744  0.055212426 -0.000017396
   -18.919124514 -0.052773063-11.164962697    -0.026474031 -0.018043032 -0.044620152
   -18.906126317 -0.045681470 11.235856000    -0.026307012 -0.017921204  0.044662164

  length of vectors
    21.877938947 21.967986922 21.992911566     0.055212616  0.054930713  0.054844665


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7673.25
      direct lattice vectors                 reciprocal lattice vectors
   -12.319308278 18.079791301 -0.001624841    -0.000143744  0.055212426 -0.000017396
   -18.919124514 -0.052773063-11.164962697    -0.026474031 -0.018043032 -0.044620152
   -18.906126317 -0.045681470 11.235856000    -0.026307012 -0.017921204  0.044662164

  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) 
   0.25013975  0.25004359  0.24996794
   0.74985988  0.74995452  0.75003477
   0.18733814  0.44233111  0.18828692
   0.81266039  0.55766923  0.81171533
   0.44318708  0.18751866  0.18769010
   0.55681365  0.81247971  0.81231109
   0.18748367  0.18823341  0.44201649
   0.81251817  0.81176309  0.55798640
   0.18973492  0.19031794  0.19053920
   0.81026582  0.80967997  0.80946510
   0.31098169  0.53840579  0.07663465
   0.68901793  0.46159162  0.92336559
   0.07231954  0.07270583  0.31315419
   0.92767843  0.92729372  0.68684817
   0.53982071  0.31191133  0.07520170
   0.46017669  0.68808538  0.92479962
   0.07586972  0.07691359  0.53981919
   0.92412989  0.92307768  0.46018562
   0.07587480  0.31187261  0.53833810
   0.92412814  0.68812342  0.46166611
   0.53988747  0.07489805  0.31216412
   0.46011492  0.92510407  0.68783278
   0.54151173  0.07552541  0.07559800
   0.45849065  0.92447234  0.92440168
   0.07233271  0.31286883  0.07310047
   0.92766691  0.68713222  0.92689983
   0.31198196  0.07324825  0.07340347
   0.68802209  0.92675341  0.92659386
   0.31098655  0.07684083  0.53800443
   0.68902135  0.92315236  0.46199517
   0.07551883  0.53879896  0.31217319
   0.92447913  0.46120043  0.68782457
   0.07563780  0.54021382  0.07676941
   0.92436183  0.45978519  0.92323241
   0.35491594  0.41809887  0.11540420
   0.64508147  0.58190273  0.88459486
   0.11268128  0.11306884  0.35609681
   0.88731890  0.88692918  0.64390670
   0.41877974  0.35475976  0.11511450
   0.58121436  0.64524212  0.88488751
   0.11360866  0.11415364  0.41957157
   0.88638985  0.88583923  0.58043394
   0.11506689  0.35511157  0.41822398
   0.88493383  0.64488780  0.58177464
   0.41885017  0.11500398  0.35473004
   0.58115278  0.88499687  0.64527094
   0.42035888  0.11363339  0.11370256
   0.57964516  0.88636400  0.88629587
   0.11258634  0.35609659  0.11329071
   0.88741329  0.64390357  0.88671048
   0.35618702  0.11296463  0.11307501
   0.64381482  0.88703481  0.88692545
   0.35499421  0.11541164  0.41790527
   0.64500928  0.88458557  0.58209477
   0.11501635  0.41845280  0.35503452
   0.88498272  0.58154711  0.64496463
   0.11344438  0.41974091  0.11426419
   0.88655414  0.58025872  0.88573825
   0.35964899  0.48928347  0.07678508
   0.64035008  0.51071358  0.92321747
   0.07404310  0.07433562  0.36099650
   0.92595817  0.92565841  0.63900393
   0.49014138  0.35999514  0.07608932
   0.50985823  0.64000300  0.92390808
   0.07586954  0.07658807  0.49043048
   0.92412787  0.92340676  0.50957431
   0.07638397  0.36011706  0.48929763
   0.92361566  0.63988095  0.51070677
   0.49019902  0.07590593  0.36010726
   0.50980448  0.92409555  0.63989167
   0.49149357  0.07575401  0.07581615
   0.50850440  0.92425196  0.92417925
   0.07395793  0.36086084  0.07465190
   0.92604335  0.63913985  0.92534714
   0.36048506  0.07454440  0.07466197
   0.63951788  0.92545639  0.92533272
   0.35967884  0.07690824  0.48903190
   0.64032631  0.92308941  0.51096767
   0.07621725  0.48957703  0.36022384
   0.92378236  0.51042190  0.63977435
   0.07565155  0.49067942  0.07660746
   0.92434974  0.50931949  0.92339338
   0.43001910  0.49397914  0.03867684
   0.56998162  0.50601809  0.96132233
   0.03723087  0.03732485  0.43073541
   0.96276655  0.96267390  0.56926705
   0.49438469  0.43019780  0.03828954
   0.50561492  0.56979811  0.96171010
   0.03816291  0.03853588  0.49459282
   0.96183340  0.96146039  0.50541073
   0.03845075  0.43025862  0.49397517
   0.96155108  0.56973958  0.50602496
   0.49442604  0.03818860  0.43024828
   0.50558020  0.96180657  0.56974884
   0.49512263  0.03811448  0.03814050
   0.50488087  0.96188505  0.96185827
   0.03717473  0.43067004  0.03751075
   0.96282545  0.56933128  0.96248892
   0.43048183  0.03746861  0.03752585
   0.56952112  0.96253860  0.96246454
   0.43004163  0.03872425  0.49384075
   0.56996517  0.96127170  0.50615892
   0.03838604  0.49408348  0.43031309
   0.96161027  0.50591734  0.56968696
   0.03804794  0.49472650  0.03853954
   0.96195280  0.50527374  0.96146084
   0.29549059  0.39390947  0.15783974
   0.70450627  0.60608956  0.84216121
   0.15393396  0.15428296  0.29687846
   0.84606291  0.84571508  0.70312507
   0.39477613  0.29539389  0.15742132
   0.60522183  0.70460682  0.84257775
   0.15557904  0.15618428  0.39565873
   0.84441837  0.84381126  0.60434588
   0.15734255  0.29581581  0.39402055
   0.84265984  0.70418432  0.60598150
   0.39483509  0.15731448  0.29539644
   0.60516675  0.84268646  0.70460463
   0.39662452  0.15554899  0.15563684
   0.60337787  0.84444707  0.84436561
   0.15392719  0.29684438  0.15446145
   0.84607355  0.70315452  0.84554027
   0.29683043  0.15425970  0.15436350
   0.70317250  0.84573850  0.84563485
   0.29556729  0.15786424  0.39368150
   0.70443510  0.84213225  0.60632050
   0.15723856  0.39432642  0.29575541
   0.84276327  0.60567107  0.70424490
   0.15547730  0.39586175  0.15621812
   0.84452123  0.60413725  0.84378547
   0.32093894  0.32047816  0.18205094
   0.67905903  0.67952087  0.81794823
   0.17900394  0.17940754  0.32214540
   0.82099457  0.82058657  0.67786045
   0.18168755  0.32087026  0.32069027
   0.81831595  0.67912685  0.67931145
   0.32098936  0.18202001  0.32036884
   0.67901137  0.81797774  0.67963351
   0.32259428  0.17910565  0.17918369
   0.67740865  0.82089192  0.82081582
   0.17900939  0.32222226  0.17945321
   0.82098969  0.67777656  0.82055021
   0.14883421  0.56139080  0.14962626
   0.85116542  0.43860713  0.85037715
   0.56282330  0.14864579  0.14892940
   0.43717742  0.85134974  0.85107253
   0.14895139  0.14980554  0.56093681
   0.85104935  0.85019469  0.43906622
   0.56390722  0.43667030  0.99953967
   0.43609239  0.56332614  0.00046048
   0.99920667  0.99886397  0.43638887
   0.00079130  0.00113397  0.56361456
   0.99992494  0.56335691  0.43680905
   0.00007524  0.43664344  0.56319054
   0.43607952  0.00060487  0.56313483
   0.56392671  0.99938745  0.43686301
   0.43561140  0.99946978  0.99948955
   0.56438988  0.00054002  0.00049986
   0.99926853  0.43619007  0.99903377
   0.00073607  0.56381061  0.00096260
 
 position of ions in cartesian coordinates  (Angst):
 -12.53808000  4.49786000  0.01647000
 -37.60649000 13.48347000  0.05285000
 -14.23617000  3.35509000 -2.82335000
 -35.90842000 14.62622000  2.89264000
 -12.55594000  7.99426000  0.01450000
 -37.58862000  9.98709000  0.05480000
 -14.22770000  3.35954000  2.86451000
 -35.91687000 14.62183000 -2.79517000
  -9.54041000  3.41162000  0.01567000
 -40.60420000 14.56973000  0.05367000
 -15.46611000  5.59057000 -5.15073000
 -34.67840000 12.39076000  5.22003000
  -8.18699000  1.28938000  2.70668000
 -41.95758000 16.69192000 -2.63738000
 -13.97308000  9.73995000 -2.63840000
 -36.17141000  8.24134000  2.70772000
 -12.59569000  1.34299000  5.20647000
 -37.54879000 16.63834000 -5.13705000
 -17.01297000  1.33075000  2.56652000
 -33.13163000 16.65064000 -2.49716000
 -13.96986000  9.74284000  2.67032000
 -36.17471000  8.23854000 -2.60111000
  -9.52919000  9.78298000  0.00529000
 -40.61535000  8.19840000  0.06400000
  -8.19234000  1.28791000 -2.67194000
 -41.95224000 16.69342000  2.74120000
  -6.61697000  5.63335000  0.00643000
 -43.52762000 12.34806000  0.06279000
 -15.45648000  5.59394000  5.18651000
 -34.68804000 12.38754000 -5.11717000
 -17.02593000  1.32267000 -2.50826000
 -33.11855000 16.65863000  2.57751000
 -12.60359000  1.33550000 -5.16902000
 -37.54098000 16.64583000  5.23832000
 -14.46423000  6.38947000 -3.37197000
 -35.68031000 11.59182000  3.44121000
 -10.25973000  2.01502000  2.73846000
 -39.88486000 15.96632000 -2.66913000
 -14.04719000  7.54747000 -2.66815000
 -36.09737000 10.43376000  2.73742000
 -11.49174000  2.02883000  3.43954000
 -38.65277000 15.95248000 -3.37013000
 -16.04294000  2.04254000  0.73411000
 -34.10159000 15.93881000 -0.66485000
 -14.04229000  7.55045000  2.70100000
 -36.10234000 10.43094000 -2.63173000
  -9.47805000  7.58881000  0.00815000
 -40.66648000 10.39260000  0.06113000
 -10.26591000  2.01157000 -2.70307000
 -39.87867000 15.96976000  2.77235000
  -8.66298000  6.42866000  0.00867000
 -41.48160000 11.55271000  0.06061000
 -14.45774000  6.39304000  3.40638000
 -35.68681000 11.58836000 -3.33708000
 -16.04601000  2.04117000 -0.68308000
 -34.09852000 15.94015000  0.75234000
 -11.49898000  2.02368000 -3.40272000
 -38.64560000 15.95763000  3.47202000
 -15.13915000  6.47305000 -4.60067000
 -35.00539000 11.50827000  4.67000000
  -9.14357000  1.31827000  3.22603000
 -41.00090000 16.66309000 -3.15669000
 -14.28755000  8.83918000 -3.16520000
 -35.85692000  9.14215000  3.23446000
 -11.65578000  1.34526000  4.65518000
 -38.48874000 16.63603000 -4.58580000
 -17.00482000  1.33965000  1.47686000
 -33.13978000 16.64168000 -1.40752000
 -14.28322000  8.84224000  3.19783000
 -35.86139000  9.13916000 -3.12859000
  -8.92145000  8.87864000  0.00527000
 -41.22311000  9.10266000  0.06388000
  -9.14966000  1.31469000 -3.19034000
 -40.99491000 16.66667000  3.25959000
  -7.26281000  6.51015000  0.00602000
 -42.88170000 11.47124000  0.06318000
 -15.13173000  6.47652000  4.63543000
 -35.01284000 11.50491000 -4.56614000
 -17.01175000  1.33570000 -1.41881000
 -33.13275000 16.64563000  1.48807000
 -11.66355000  1.33837000 -4.61779000
 -38.48102000 16.64299000  4.68708000
 -15.37442000  7.74682000 -5.08139000
 -34.77008000 10.23453000  5.15068000
  -9.30835000  0.65148000  4.42289000
 -40.83620000 17.32981000 -4.35358000
 -14.95335000  8.91392000 -4.37373000
 -35.19112000  9.06741000  4.44304000
 -10.55004000  0.66535000  5.12686000
 -39.59447000 17.31592000 -5.05751000
 -17.95296000  0.64991000  0.74635000
 -32.19159000 17.33146000 -0.67706000
 -14.94781000  8.91745000  4.40703000
 -35.19668000  9.06400000 -4.33774000
  -7.54175000  8.94796000  0.00219000
 -42.60282000  9.03344000  0.06707000
  -9.31505000  0.64767000 -4.38701000
 -40.82953000 17.33367000  4.45626000
  -6.72158000  7.77933000  0.00260000
 -43.42297000 10.20206000  0.06648000
 -15.36706000  7.75046000  5.11567000
 -34.77750000 10.23100000 -5.04636000
 -17.95607000  0.64828000 -0.68155000
 -32.18846000 17.33299000  0.75081000
 -10.55715000  0.66003000 -5.09064000
 -39.58743000 17.32132000  5.15991000
 -14.07680000  5.31441000 -2.62500000
 -36.06772000 12.66687000  2.69429000
 -10.42808000  2.76139000  1.61287000
 -39.71647000 15.21989000 -1.54354000
 -13.42819000  7.11469000 -1.52994000
 -36.71634000 10.86661000  1.59919000
 -12.35187000  2.78652000  2.70152000
 -37.79266000 15.19477000 -2.63215000
 -14.98433000  2.81111000  1.12413000
 -35.16030000 15.17027000 -1.05484000
 -13.42515000  7.11674000  1.56198000
 -36.71947000 10.86463000 -1.49271000
 -10.77148000  7.15557000  0.01137000
 -39.37308000 10.82581000  0.05797000
 -10.43258000  2.76025000 -1.57900000
 -39.71200000 15.22110000  1.64830000
  -9.49362000  5.35144000  0.01162000
 -40.65091000 12.62995000  0.05765000
 -14.07083000  5.31748000  2.66032000
 -36.07373000 12.66390000 -2.59099000
 -14.98897000  2.80852000 -1.07983000
 -35.15557000 15.17285000  1.14913000
 -12.35821000  2.78297000 -2.66479000
 -37.78638000 15.19834000  2.73411000
 -13.45879000  5.77728000 -1.53315000
 -36.68571000 12.20402000  1.60242000
 -11.68996000  3.21217000  1.61621000
 -38.45458000 14.76914000 -1.54681000
 -14.37186000  3.25329000  0.02043000
 -35.77272000 14.72811000  0.04889000
 -13.45496000  5.77918000  1.56685000
 -36.68961000 12.20217000 -1.49753000
 -10.75033000  5.81480000  0.01305000
 -39.39421000 12.16659000  0.05624000
 -11.69420000  3.21125000 -1.58158000
 -38.45039000 14.77007000  1.65090000
 -15.28341000  2.65443000 -4.58697000
 -34.86117000 15.32690000  4.65630000
 -12.56152000 10.16108000  0.01281000
 -37.58300000  7.82027000  0.05653000
 -15.27431000  2.65948000  4.62979000
 -34.87032000 15.32187000 -4.56049000
 -34.10579000 10.12662000  6.35436000
 -16.03870000  7.85471000 -6.28505000
 -39.45759000 17.99280000 -6.25070000
 -10.68697000 -0.01150000  6.32003000
 -31.23497000 18.02875000 -1.38356000
 -18.90959000 -0.04741000  1.45282000
 -16.03034000  7.85847000  6.31984000
 -34.11411000 10.12298000 -6.25051000
 -43.17200000  7.77736000  0.07037000
  -6.97256000 10.20400000 -0.00133000
 -39.45049000 17.99791000  6.35333000
 -10.69407000 -0.01649000 -6.28411000
 


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


 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 :     10335    10329

 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   234780. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38382. kBytes
   fftplans  :      24601. kBytes
   grid      :      96579. kBytes
   one-center:        248. kBytes
   wavefun   :      44970. kBytes
 
     INWAV:  cpu time    4.6438: real time    4.6501
 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          515 (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    0.0093: real time    0.0093


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


    POTLOK:  cpu time    1.2217: real time    1.2221
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time    9.5028: real time    9.5074
    CORREC:  cpu time    4.5135: real time    4.5150
    CHARGE:  cpu time    1.2976: real time    1.2980
    --------------------------------------------
      LOOP:  cpu time   16.5872: real time   16.5941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1169192E+04  (-0.2596185E-08)
 number of electron     705.9999987 magnetization      18.0000001
 augmentation part       78.5783550 magnetization      11.7246612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.51632602
  Ewald energy   TEWEN  =     70178.39181209
  -Hartree energ DENC   =   -104158.35875808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2556.28102297
  PAW double counting   =     68833.21478239   -69855.09475069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8265.28793303
  atomic energy  EATOM  =     39224.14574183
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.19175650 eV

  energy without entropy =    -1169.19175650  energy(sigma->0) =    -1169.19175650


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




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


    POTLOK:  cpu time    1.2130: real time    1.2137
    SETDIJ:  cpu time    0.0347: real time    0.0347
    TRIAL :  cpu time    9.5100: real time    9.5131
    CORREC:  cpu time    4.5068: real time    4.5085
    CHARGE:  cpu time    1.2972: real time    1.2978
    --------------------------------------------
      LOOP:  cpu time   16.5626: real time   16.5739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4307367E-08  (-0.2098520E-08)
 number of electron     705.9999987 magnetization      18.0000001
 augmentation part       78.5783575 magnetization      11.7246577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.51632602
  Ewald energy   TEWEN  =     70178.39181209
  -Hartree energ DENC   =   -104158.35884633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2556.28101822
  PAW double counting   =     68833.21874972   -69855.09871475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8265.28784329
  atomic energy  EATOM  =     39224.14574183
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.19175650 eV

  energy without entropy =    -1169.19175650  energy(sigma->0) =    -1169.19175650


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


  average scaling for gradient   1.0840


 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 -41.8741       2 -41.8741       3 -92.1034       4 -92.1035       5 -92.0984
       6 -92.0984       7 -92.1049       8 -92.1049       9 -73.1486      10 -73.1487
      11 -41.2234      12 -41.2234      13 -41.5547      14 -41.5542      15 -41.2301
      16 -41.2300      17 -41.2778      18 -41.2776      19 -41.2317      20 -41.2318
      21 -41.2319      22 -41.2320      23 -41.2765      24 -41.2770      25 -41.5550
      26 -41.5551      27 -41.5551      28 -41.5548      29 -41.2251      30 -41.2250
      31 -41.2351      32 -41.2352      33 -41.2771      34 -41.2770      35 -58.7937
      36 -58.7938      37 -58.7638      38 -58.7639      39 -58.7959      40 -58.7960
      41 -58.7918      42 -58.7918      43 -58.7953      44 -58.7953      45 -58.7975
      46 -58.7975      47 -58.7901      48 -58.7902      49 -58.7634      50 -58.7635
      51 -58.7580      52 -58.7581      53 -58.7943      54 -58.7944      55 -58.7961
      56 -58.7962      57 -58.7923      58 -58.7924      59 -58.0108      60 -58.0108
      61 -58.1383      62 -58.1384      63 -58.0141      64 -58.0142      65 -58.0566
      66 -58.0566      67 -58.0132      68 -58.0132      69 -58.0156      70 -58.0156
      71 -58.0565      72 -58.0566      73 -58.1386      74 -58.1386      75 -58.1347
      76 -58.1349      77 -58.0112      78 -58.0113      79 -58.0141      80 -58.0141
      81 -58.0577      82 -58.0577      83 -59.6400      84 -59.6400      85 -59.7022
      86 -59.7022      87 -59.6402      88 -59.6403      89 -59.6861      90 -59.6861
      91 -59.6419      92 -59.6420      93 -59.6416      94 -59.6417      95 -59.6837
      96 -59.6837      97 -59.7024      98 -59.7024      99 -59.6993     100 -59.6995
     101 -59.6409     102 -59.6409     103 -59.6418     104 -59.6417     105 -59.6867
     106 -59.6867     107 -73.7323     108 -73.7324     109 -73.6353     110 -73.6353
     111 -73.7287     112 -73.7288     113 -73.6673     114 -73.6674     115 -73.7336
     116 -73.7337     117 -73.7299     118 -73.7300     119 -73.6588     120 -73.6588
     121 -73.6347     122 -73.6348     123 -73.6288     124 -73.6289     125 -73.7346
     126 -73.7346     127 -73.7335     128 -73.7335     129 -73.6654     130 -73.6655
     131 -74.1760     132 -74.1760     133 -74.1139     134 -74.1140     135 -74.1729
     136 -74.1730     137 -74.1774     138 -74.1775     139 -74.1096     140 -74.1097
     141 -74.1153     142 -74.1153     143 -98.0571     144 -98.0570     145 -98.0477
     146 -98.0477     147 -98.0581     148 -98.0581     149 -81.0814     150 -81.0817
     151 -81.1557     152 -81.1560     153 -81.0859     154 -81.0856     155 -81.0828
     156 -81.0826     157 -81.1516     158 -81.1518     159 -81.1558     160 -81.1558
 
 
 
 E-fermi :  -3.2532     XC(G=0):  -2.7021     alpha+bet : -1.9199


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1121      1.00000
      2     -27.1110      1.00000
      3     -27.1055      1.00000
      4     -27.0403      1.00000
      5     -27.0305      1.00000
      6     -27.0287      1.00000
      7     -26.5104      1.00000
      8     -26.5091      1.00000
      9     -26.4494      1.00000
     10     -26.4481      1.00000
     11     -26.4472      1.00000
     12     -26.4459      1.00000
     13     -26.3828      1.00000
     14     -26.3816      1.00000
     15     -26.3502      1.00000
     16     -26.3491      1.00000
     17     -26.3474      1.00000
     18     -26.3462      1.00000
     19     -26.2386      1.00000
     20     -26.2383      1.00000
     21     -26.2327      1.00000
     22     -26.1610      1.00000
     23     -26.1529      1.00000
     24     -26.1517      1.00000
     25     -21.4024      1.00000
     26     -21.3998      1.00000
     27     -21.3990      1.00000
     28     -21.3965      1.00000
     29     -21.3314      1.00000
     30     -21.3283      1.00000
     31     -21.2926      1.00000
     32     -21.2892      1.00000
     33     -21.2413      1.00000
     34     -21.2376      1.00000
     35     -21.2373      1.00000
     36     -21.2337      1.00000
     37     -21.0421      1.00000
     38     -21.0310      1.00000
     39     -21.0283      1.00000
     40     -20.9959      1.00000
     41     -20.9843      1.00000
     42     -20.9799      1.00000
     43     -20.4468      1.00000
     44     -20.4095      1.00000
     45     -20.4073      1.00000
     46     -20.4010      1.00000
     47     -20.3853      1.00000
     48     -20.3812      1.00000
     49     -18.9181      1.00000
     50     -18.8179      1.00000
     51     -18.8176      1.00000
     52     -18.8118      1.00000
     53     -18.7833      1.00000
     54     -18.7826      1.00000
     55     -18.5189      1.00000
     56     -18.5133      1.00000
     57     -18.5112      1.00000
     58     -18.4474      1.00000
     59     -18.4411      1.00000
     60     -18.4341      1.00000
     61     -17.9458      1.00000
     62     -17.8257      1.00000
     63     -17.8243      1.00000
     64     -17.8195      1.00000
     65     -17.7869      1.00000
     66     -17.7864      1.00000
     67     -17.6653      1.00000
     68     -17.6645      1.00000
     69     -17.6627      1.00000
     70     -17.6596      1.00000
     71     -17.6545      1.00000
     72     -17.6506      1.00000
     73     -17.5395      1.00000
     74     -17.5254      1.00000
     75     -17.5241      1.00000
     76     -17.4790      1.00000
     77     -17.4745      1.00000
     78     -17.4608      1.00000
     79     -15.7101      1.00000
     80     -15.6802      1.00000
     81     -15.6777      1.00000
     82     -15.6739      1.00000
     83     -15.6146      1.00000
     84     -15.6110      1.00000
     85     -15.5963      1.00000
     86     -15.5764      1.00000
     87     -15.5752      1.00000
     88     -15.5698      1.00000
     89     -15.5409      1.00000
     90     -15.5398      1.00000
     91     -15.3868      1.00000
     92     -15.3528      1.00000
     93     -15.3496      1.00000
     94     -15.3011      1.00000
     95     -15.2793      1.00000
     96     -15.2757      1.00000
     97     -14.2385      1.00000
     98     -14.2367      1.00000
     99     -14.2122      1.00000
    100     -14.0757      1.00000
    101     -14.0697      1.00000
    102     -14.0676      1.00000
    103     -14.0651      1.00000
    104     -14.0216      1.00000
    105     -14.0194      1.00000
    106     -13.9909      1.00000
    107     -13.9646      1.00000
    108     -13.9604      1.00000
    109     -13.9001      1.00000
    110     -13.7852      1.00000
    111     -13.7839      1.00000
    112     -13.7733      1.00000
    113     -13.7253      1.00000
    114     -13.7220      1.00000
    115     -13.2340      1.00000
    116     -13.2306      1.00000
    117     -13.2073      1.00000
    118     -13.1119      1.00000
    119     -13.0811      1.00000
    120     -13.0769      1.00000
    121     -13.0737      1.00000
    122     -12.9980      1.00000
    123     -12.9974      1.00000
    124     -12.9912      1.00000
    125     -12.9374      1.00000
    126     -12.9355      1.00000
    127     -12.6316      1.00000
    128     -12.2449      1.00000
    129     -12.2418      1.00000
    130     -12.2375      1.00000
    131     -12.1837      1.00000
    132     -12.1830      1.00000
    133     -11.7509      1.00000
    134     -11.2445      1.00000
    135     -11.2397      1.00000
    136     -11.2368      1.00000
    137     -11.1552      1.00000
    138     -11.1530      1.00000
    139     -11.0928      1.00000
    140     -10.9708      1.00000
    141     -10.9564      1.00000
    142     -10.9537      1.00000
    143     -10.9527      1.00000
    144     -10.9518      1.00000
    145     -10.9509      1.00000
    146     -10.8891      1.00000
    147     -10.8591      1.00000
    148     -10.8555      1.00000
    149     -10.8091      1.00000
    150     -10.8091      1.00000
    151     -10.7833      1.00000
    152     -10.7653      1.00000
    153     -10.7639      1.00000
    154     -10.6907      1.00000
    155     -10.6895      1.00000
    156     -10.6865      1.00000
    157     -10.6242      1.00000
    158     -10.6225      1.00000
    159     -10.6064      1.00000
    160     -10.5382      1.00000
    161     -10.5363      1.00000
    162     -10.5242      1.00000
    163     -10.5057      1.00000
    164     -10.5048      1.00000
    165     -10.5002      1.00000
    166     -10.3148      1.00000
    167     -10.3142      1.00000
    168     -10.3122      1.00000
    169     -10.1196      1.00000
    170     -10.1149      1.00000
    171     -10.1143      1.00000
    172     -10.0071      1.00000
    173      -9.9979      1.00000
    174      -9.9977      1.00000
    175      -9.9940      1.00000
    176      -9.9879      1.00000
    177      -9.9868      1.00000
    178      -9.9513      1.00000
    179      -9.8888      1.00000
    180      -9.8832      1.00000
    181      -9.8812      1.00000
    182      -9.8810      1.00000
    183      -9.8800      1.00000
    184      -9.8785      1.00000
    185      -9.8299      1.00000
    186      -9.8295      1.00000
    187      -9.7844      1.00000
    188      -9.7815      1.00000
    189      -9.6776      1.00000
    190      -9.6754      1.00000
    191      -9.4909      1.00000
    192      -9.4691      1.00000
    193      -9.4574      1.00000
    194      -9.4559      1.00000
    195      -9.3699      1.00000
    196      -9.3677      1.00000
    197      -9.3411      1.00000
    198      -9.2638      1.00000
    199      -9.2523      1.00000
    200      -9.2518      1.00000
    201      -9.2390      1.00000
    202      -9.2352      1.00000
    203      -9.2180      1.00000
    204      -9.2167      1.00000
    205      -9.1639      1.00000
    206      -9.1635      1.00000
    207      -9.1593      1.00000
    208      -9.0892      1.00000
    209      -9.0833      1.00000
    210      -9.0820      1.00000
    211      -9.0129      1.00000
    212      -9.0095      1.00000
    213      -9.0062      1.00000
    214      -8.9194      1.00000
    215      -8.9174      1.00000
    216      -8.9104      1.00000
    217      -8.7693      1.00000
    218      -8.7652      1.00000
    219      -8.7295      1.00000
    220      -8.7261      1.00000
    221      -8.6535      1.00000
    222      -8.6359      1.00000
    223      -8.5349      1.00000
    224      -8.5319      1.00000
    225      -8.4420      1.00000
    226      -8.4375      1.00000
    227      -8.4043      1.00000
    228      -8.3225      1.00000
    229      -8.3206      1.00000
    230      -8.2775      1.00000
    231      -8.2701      1.00000
    232      -8.2153      1.00000
    233      -8.1956      1.00000
    234      -8.1926      1.00000
    235      -8.1645      1.00000
    236      -8.1613      1.00000
    237      -8.1267      1.00000
    238      -8.1239      1.00000
    239      -8.0720      1.00000
    240      -8.0441      1.00000
    241      -8.0435      1.00000
    242      -8.0116      1.00000
    243      -8.0111      1.00000
    244      -7.8676      1.00000
    245      -7.8024      1.00000
    246      -7.8000      1.00000
    247      -7.6743      1.00000
    248      -7.6231      1.00000
    249      -7.6221      1.00000
    250      -7.6197      1.00000
    251      -7.6183      1.00000
    252      -7.6136      1.00000
    253      -7.6129      1.00000
    254      -7.6066      1.00000
    255      -7.5895      1.00000
    256      -7.5338      1.00000
    257      -7.4582      1.00000
    258      -7.4571      1.00000
    259      -7.4347      1.00000
    260      -7.4325      1.00000
    261      -7.3654      1.00000
    262      -7.3639      1.00000
    263      -7.3008      1.00000
    264      -7.2250      1.00000
    265      -7.2226      1.00000
    266      -7.1663      1.00000
    267      -7.0924      1.00000
    268      -7.0887      1.00000
    269      -7.0310      1.00000
    270      -7.0297      1.00000
    271      -7.0271      1.00000
    272      -6.9643      1.00000
    273      -6.9564      1.00000
    274      -6.9540      1.00000
    275      -6.9460      1.00000
    276      -6.9442      1.00000
    277      -6.9367      1.00000
    278      -6.8748      1.00000
    279      -6.8318      1.00000
    280      -6.8253      1.00000
    281      -6.8238      1.00000
    282      -6.7094      1.00000
    283      -6.3341      1.00000
    284      -6.3319      1.00000
    285      -6.3318      1.00000
    286      -6.3302      1.00000
    287      -6.2068      1.00000
    288      -6.2045      1.00000
    289      -6.2018      1.00000
    290      -6.2013      1.00000
    291      -6.1957      1.00000
    292      -6.1904      1.00000
    293      -6.1903      1.00000
    294      -6.1725      1.00000
    295      -5.9125      1.00000
    296      -5.9088      1.00000
    297      -5.9079      1.00000
    298      -5.9045      1.00000
    299      -5.5934      1.00000
    300      -5.5908      1.00000
    301      -5.5839      1.00000
    302      -5.5407      1.00000
    303      -5.5399      1.00000
    304      -5.4844      1.00000
    305      -5.4708      1.00000
    306      -5.4612      1.00000
    307      -5.4590      1.00000
    308      -5.4421      1.00000
    309      -5.4375      1.00000
    310      -5.2436      1.00000
    311      -5.2434      1.00000
    312      -5.2170      1.00000
    313      -5.2164      1.00000
    314      -5.1037      1.00000
    315      -5.0996      1.00000
    316      -5.0901      1.00000
    317      -5.0887      1.00000
    318      -5.0874      1.00000
    319      -5.0527      1.00000
    320      -5.0472      1.00000
    321      -5.0340      1.00000
    322      -4.9257      1.00000
    323      -4.9165      1.00000
    324      -4.8701      1.00000
    325      -4.8633      1.00000
    326      -4.7042      1.00000
    327      -4.7029      1.00000
    328      -4.6168      1.00000
    329      -4.5854      1.00000
    330      -4.5831      1.00000
    331      -4.4848      1.00000
    332      -4.4832      1.00000
    333      -4.4302      1.00000
    334      -4.4290      1.00000
    335      -4.3878      1.00000
    336      -4.3777      1.00000
    337      -4.3756      1.00000
    338      -4.3451      1.00000
    339      -4.3358      1.00000
    340      -4.3342      1.00000
    341      -4.3334      1.00000
    342      -4.3249      1.00000
    343      -4.3215      1.00000
    344      -4.3174      1.00000
    345      -4.2521      1.00000
    346      -4.2490      1.00000
    347      -4.2170      1.00000
    348      -4.2143      1.00000
    349      -4.1833      1.00000
    350      -4.0929      1.00000
    351      -4.0903      1.00000
    352      -4.0640      1.00000
    353      -4.0569      1.00000
    354      -4.0553      1.00000
    355      -4.0259      1.00000
    356      -3.9905      1.00000
    357      -3.9561      1.00000
    358      -3.9551      1.00000
    359      -3.5364      1.00000
    360      -3.5261      1.00000
    361      -3.4881      1.00000
    362      -3.4787      1.00000
    363      -1.3622      0.00000
    364      -1.3467      0.00000
    365      -1.3440      0.00000
    366      -1.1965      0.00000
    367      -1.1922      0.00000
    368      -1.1897      0.00000
    369      -1.1566      0.00000
    370      -1.1276      0.00000
    371      -1.1261      0.00000
    372      -1.0354      0.00000
    373      -0.9998      0.00000
    374      -0.9987      0.00000
    375      -0.1786      0.00000
    376      -0.1775      0.00000
    377       0.0072      0.00000
    378       0.0087      0.00000
    379       0.0361      0.00000
    380       0.0465      0.00000
    381       0.0473      0.00000
    382       0.1088      0.00000
    383       0.2221      0.00000
    384       0.2249      0.00000
    385       0.2262      0.00000
    386       0.3117      0.00000
    387       0.3137      0.00000
    388       0.3204      0.00000
    389       0.4405      0.00000
    390       0.4564      0.00000
    391       0.4573      0.00000
    392       0.5297      0.00000
    393       0.5467      0.00000
    394       0.5476      0.00000
    395       0.6447      0.00000
    396       0.8780      0.00000
    397       0.8812      0.00000
    398       0.9166      0.00000
    399       1.0098      0.00000
    400       1.0103      0.00000
    401       1.0123      0.00000
    402       1.2393      0.00000
    403       1.2397      0.00000
    404       1.2433      0.00000
    405       1.2461      0.00000
    406       1.2508      0.00000
    407       1.2872      0.00000
    408       1.2964      0.00000
    409       1.2984      0.00000
    410       1.3582      0.00000
    411       1.3593      0.00000
    412       1.3809      0.00000
    413       1.4044      0.00000
    414       1.4125      0.00000
    415       1.4238      0.00000
    416       1.4584      0.00000
    417       1.4592      0.00000
    418       1.4816      0.00000
    419       1.5364      0.00000
    420       1.7305      0.00000
    421       1.7323      0.00000
    422       1.7644      0.00000
    423       1.7704      0.00000
    424       1.8102      0.00000
    425       1.8577      0.00000
    426       1.8595      0.00000
    427       1.8603      0.00000
    428       1.9185      0.00000
    429       1.9594      0.00000
    430       1.9712      0.00000
    431       2.0576      0.00000
    432       2.0625      0.00000
    433       2.1090      0.00000
    434       2.1240      0.00000
    435       2.1248      0.00000
    436       2.1782      0.00000
    437       2.1842      0.00000
    438       2.2447      0.00000
    439       2.2470      0.00000
    440       2.2581      0.00000
    441       2.3039      0.00000
    442       2.3058      0.00000
    443       2.3170      0.00000
    444       2.3919      0.00000
    445       2.3924      0.00000
    446       2.4193      0.00000
    447       2.4312      0.00000
    448       2.4340      0.00000
    449       2.4835      0.00000
    450       2.5170      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1119      1.00000
      2     -27.1108      1.00000
      3     -27.1053      1.00000
      4     -27.0397      1.00000
      5     -27.0299      1.00000
      6     -27.0281      1.00000
      7     -26.4620      1.00000
      8     -26.4608      1.00000
      9     -26.3996      1.00000
     10     -26.3983      1.00000
     11     -26.3977      1.00000
     12     -26.3964      1.00000
     13     -26.3534      1.00000
     14     -26.3522      1.00000
     15     -26.3218      1.00000
     16     -26.3206      1.00000
     17     -26.3192      1.00000
     18     -26.3180      1.00000
     19     -26.2384      1.00000
     20     -26.2381      1.00000
     21     -26.2324      1.00000
     22     -26.1604      1.00000
     23     -26.1523      1.00000
     24     -26.1512      1.00000
     25     -21.3233      1.00000
     26     -21.3206      1.00000
     27     -21.3202      1.00000
     28     -21.3176      1.00000
     29     -21.2867      1.00000
     30     -21.2835      1.00000
     31     -21.2101      1.00000
     32     -21.2064      1.00000
     33     -21.1913      1.00000
     34     -21.1879      1.00000
     35     -21.1872      1.00000
     36     -21.1837      1.00000
     37     -21.0388      1.00000
     38     -21.0279      1.00000
     39     -21.0253      1.00000
     40     -20.9897      1.00000
     41     -20.9782      1.00000
     42     -20.9739      1.00000
     43     -20.4385      1.00000
     44     -20.4032      1.00000
     45     -20.4008      1.00000
     46     -20.3914      1.00000
     47     -20.3746      1.00000
     48     -20.3703      1.00000
     49     -18.9031      1.00000
     50     -18.8042      1.00000
     51     -18.8033      1.00000
     52     -18.7997      1.00000
     53     -18.7707      1.00000
     54     -18.7703      1.00000
     55     -18.5158      1.00000
     56     -18.5101      1.00000
     57     -18.5081      1.00000
     58     -18.4417      1.00000
     59     -18.4354      1.00000
     60     -18.4284      1.00000
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     62     -17.8122      1.00000
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     64     -17.8062      1.00000
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     66     -17.7720      1.00000
     67     -17.5371      1.00000
     68     -17.5276      1.00000
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     70     -17.4852      1.00000
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     73     -17.4625      1.00000
     74     -17.4602      1.00000
     75     -17.4525      1.00000
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     77     -17.4403      1.00000
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     99     -14.1894      1.00000
    100     -14.0457      1.00000
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    103     -14.0338      1.00000
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    107     -13.9337      1.00000
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    120     -13.0495      1.00000
    121     -13.0431      1.00000
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    123     -12.9370      1.00000
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    125     -12.8799      1.00000
    126     -12.8790      1.00000
    127     -12.5908      1.00000
    128     -12.2183      1.00000
    129     -12.2148      1.00000
    130     -12.2051      1.00000
    131     -12.1501      1.00000
    132     -12.1487      1.00000
    133     -11.7144      1.00000
    134     -11.2002      1.00000
    135     -11.1943      1.00000
    136     -11.1909      1.00000
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    141     -10.9347      1.00000
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    155     -10.6694      1.00000
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    157     -10.6092      1.00000
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    159     -10.5870      1.00000
    160     -10.5112      1.00000
    161     -10.5094      1.00000
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    167     -10.2932      1.00000
    168     -10.2911      1.00000
    169     -10.1146      1.00000
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    175      -9.9872      1.00000
    176      -9.9807      1.00000
    177      -9.9791      1.00000
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    179      -9.8831      1.00000
    180      -9.8743      1.00000
    181      -9.8715      1.00000
    182      -9.8166      1.00000
    183      -9.8142      1.00000
    184      -9.8051      1.00000
    185      -9.7677      1.00000
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    187      -9.7393      1.00000
    188      -9.7377      1.00000
    189      -9.6392      1.00000
    190      -9.6382      1.00000
    191      -9.4727      1.00000
    192      -9.4617      1.00000
    193      -9.4435      1.00000
    194      -9.4421      1.00000
    195      -9.3610      1.00000
    196      -9.3589      1.00000
    197      -9.3286      1.00000
    198      -9.2601      1.00000
    199      -9.2491      1.00000
    200      -9.2486      1.00000
    201      -9.2309      1.00000
    202      -9.2165      1.00000
    203      -9.2120      1.00000
    204      -9.2106      1.00000
    205      -9.1632      1.00000
    206      -9.1628      1.00000
    207      -9.1586      1.00000
    208      -9.0876      1.00000
    209      -9.0817      1.00000
    210      -9.0805      1.00000
    211      -9.0105      1.00000
    212      -9.0084      1.00000
    213      -9.0050      1.00000
    214      -8.9090      1.00000
    215      -8.9065      1.00000
    216      -8.9061      1.00000
    217      -8.5162      1.00000
    218      -8.5091      1.00000
    219      -8.5042      1.00000
    220      -8.3860      1.00000
    221      -8.3786      1.00000
    222      -8.3740      1.00000
    223      -8.2899      1.00000
    224      -8.2894      1.00000
    225      -8.2668      1.00000
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    227      -8.1361      1.00000
    228      -8.1299      1.00000
    229      -8.1274      1.00000
    230      -8.0369      1.00000
    231      -8.0365      1.00000
    232      -8.0146      1.00000
    233      -7.9861      1.00000
    234      -7.9840      1.00000
    235      -7.9776      1.00000
    236      -7.9520      1.00000
    237      -7.9505      1.00000
    238      -7.7908      1.00000
    239      -7.7795      1.00000
    240      -7.7783      1.00000
    241      -7.7777      1.00000
    242      -7.7730      1.00000
    243      -7.7715      1.00000
    244      -7.7659      1.00000
    245      -7.6467      1.00000
    246      -7.6450      1.00000
    247      -7.5207      1.00000
    248      -7.5186      1.00000
    249      -7.5009      1.00000
    250      -7.3227      1.00000
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    252      -7.2624      1.00000
    253      -7.2253      1.00000
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    255      -7.1719      1.00000
    256      -7.1711      1.00000
    257      -7.1524      1.00000
    258      -7.1301      1.00000
    259      -7.1262      1.00000
    260      -7.0233      1.00000
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    262      -7.0114      1.00000
    263      -7.0055      1.00000
    264      -6.9835      1.00000
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    266      -6.9411      1.00000
    267      -6.9387      1.00000
    268      -6.9369      1.00000
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    274      -6.8199      1.00000
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    276      -6.6802      1.00000
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    280      -6.6636      1.00000
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    283      -5.9570      1.00000
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    286      -5.9305      1.00000
    287      -5.6971      1.00000
    288      -5.6888      1.00000
    289      -5.6880      1.00000
    290      -5.6760      1.00000
    291      -5.6752      1.00000
    292      -5.6732      1.00000
    293      -5.6715      1.00000
    294      -5.6706      1.00000
    295      -5.6638      1.00000
    296      -5.6632      1.00000
    297      -5.6619      1.00000
    298      -5.6602      1.00000
    299      -5.5777      1.00000
    300      -5.5746      1.00000
    301      -5.5627      1.00000
    302      -5.4655      1.00000
    303      -5.4609      1.00000
    304      -5.4590      1.00000
    305      -5.3674      1.00000
    306      -5.3668      1.00000
    307      -5.2606      1.00000
    308      -5.2492      1.00000
    309      -5.2447      1.00000
    310      -5.0053      1.00000
    311      -4.7730      1.00000
    312      -4.7728      1.00000
    313      -4.5970      1.00000
    314      -4.5954      1.00000
    315      -4.5915      1.00000
    316      -4.4793      1.00000
    317      -4.4779      1.00000
    318      -4.4470      1.00000
    319      -4.4461      1.00000
    320      -4.3558      1.00000
    321      -4.3552      1.00000
    322      -4.3275      1.00000
    323      -4.0904      1.00000
    324      -4.0886      1.00000
    325      -4.0593      1.00000
    326      -3.9975      1.00000
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    328      -3.9615      1.00000
    329      -3.7851      1.00000
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    350      -2.6420      0.00000
    351      -2.2269      0.00000
    352      -2.1984      0.00000
    353      -2.1323      0.00000
    354      -2.1263      0.00000
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    357      -1.9781      0.00000
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    360      -1.9674      0.00000
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    366      -1.1060      0.00000
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    370      -1.0764      0.00000
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    375      -0.1661      0.00000
    376      -0.1653      0.00000
    377       0.0343      0.00000
    378       0.0363      0.00000
    379       0.0650      0.00000
    380       0.0744      0.00000
    381       0.0751      0.00000
    382       0.1208      0.00000
    383       0.3125      0.00000
    384       0.3147      0.00000
    385       0.3767      0.00000
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    387       0.4054      0.00000
    388       0.4662      0.00000
    389       0.5107      0.00000
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    396       0.8825      0.00000
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    398       0.9210      0.00000
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    400       1.0125      0.00000
    401       1.0585      0.00000
    402       1.2671      0.00000
    403       1.2698      0.00000
    404       1.2761      0.00000
    405       1.2872      0.00000
    406       1.2875      0.00000
    407       1.3104      0.00000
    408       1.3165      0.00000
    409       1.3187      0.00000
    410       1.3629      0.00000
    411       1.3641      0.00000
    412       1.3930      0.00000
    413       1.4163      0.00000
    414       1.4500      0.00000
    415       1.4563      0.00000
    416       1.4985      0.00000
    417       1.4995      0.00000
    418       1.5007      0.00000
    419       1.5778      0.00000
    420       1.7519      0.00000
    421       1.7538      0.00000
    422       1.7726      0.00000
    423       1.7785      0.00000
    424       1.8225      0.00000
    425       1.8757      0.00000
    426       1.8760      0.00000
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    428       1.9260      0.00000
    429       1.9784      0.00000
    430       1.9875      0.00000
    431       2.0682      0.00000
    432       2.0734      0.00000
    433       2.1351      0.00000
    434       2.1484      0.00000
    435       2.1495      0.00000
    436       2.2075      0.00000
    437       2.2129      0.00000
    438       2.2497      0.00000
    439       2.2523      0.00000
    440       2.2673      0.00000
    441       2.3290      0.00000
    442       2.3329      0.00000
    443       2.3359      0.00000
    444       2.4121      0.00000
    445       2.4136      0.00000
    446       2.4385      0.00000
    447       2.4724      0.00000
    448       2.4748      0.00000
    449       2.5091      0.00000
    450       2.5092      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
-14.309  -0.000  -0.015   0.000   0.008 -14.424  -0.000  -0.014
 -0.000 -14.305   0.000  -0.016  -0.000  -0.000 -14.419   0.000
 -0.015   0.000 -14.321  -0.000  -0.004  -0.014   0.000 -14.434
  0.000  -0.016  -0.000 -14.321  -0.000   0.000  -0.015  -0.000
  0.008  -0.000  -0.004  -0.000 -14.330   0.008  -0.000  -0.003
-14.424  -0.000  -0.014   0.000   0.008 -14.477  -0.000  -0.014
 -0.000 -14.419   0.000  -0.015  -0.000  -0.000 -14.473   0.000
 -0.014   0.000 -14.434  -0.000  -0.003  -0.014   0.000 -14.487
  0.000  -0.015  -0.000 -14.435  -0.000   0.000  -0.014  -0.000
  0.008  -0.000  -0.003  -0.000 -14.443   0.007  -0.000  -0.003
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.002   0.000   0.001  -0.000   0.001   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.002  -0.000  -0.000  -0.001   0.000
 -0.001  -0.000  -0.001   0.000   0.002  -0.001  -0.000  -0.001
  0.002   0.000   0.001  -0.000   0.001   0.002   0.000   0.001
 -0.000  -0.001   0.000   0.002  -0.000  -0.000  -0.001   0.000
 -0.001  -0.000  -0.001   0.000   0.002  -0.001  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
-14.308  -0.000  -0.016   0.000   0.008 -14.423  -0.000  -0.015
 -0.000 -14.303   0.000  -0.016  -0.000  -0.000 -14.418   0.000
 -0.016   0.000 -14.319  -0.000  -0.003  -0.015   0.000 -14.433
  0.000  -0.016  -0.000 -14.320  -0.000   0.000  -0.015  -0.000
  0.008  -0.000  -0.003  -0.000 -14.329   0.008  -0.000  -0.003
-14.423  -0.000  -0.015   0.000   0.008 -14.476  -0.000  -0.014
 -0.000 -14.418   0.000  -0.015  -0.000  -0.000 -14.472   0.000
 -0.015   0.000 -14.433  -0.000  -0.003  -0.014   0.000 -14.486
  0.000  -0.015  -0.000 -14.434  -0.000   0.000  -0.014  -0.000
  0.008  -0.000  -0.003  -0.000 -14.442   0.008  -0.000  -0.003
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.002   0.000   0.001  -0.000   0.001   0.002   0.000   0.000
 -0.000  -0.001   0.000   0.002  -0.000  -0.000  -0.001   0.000
 -0.001  -0.000  -0.001   0.000   0.002  -0.001  -0.000  -0.001
  0.002   0.000   0.001  -0.000   0.001   0.002   0.000   0.001
 -0.000  -0.001   0.000   0.002  -0.000  -0.000  -0.001   0.000
 -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
  5.045  -0.006  -1.757  -0.007   1.012  -2.907   0.006   1.635   0.006  -0.941  -0.003  -0.001   0.008  -0.001  -0.036  -0.002
 -0.006   5.146   0.006  -2.032  -0.008   0.006  -3.002  -0.006   1.892   0.007  -0.003   0.001   0.002  -0.003  -0.001  -0.000
 -1.757   0.006   3.304   0.002  -0.659   1.635  -0.006  -1.287  -0.002   0.613  -0.019   0.003   0.009   0.001  -0.025  -0.003
 -0.007  -2.032   0.002   3.583   0.001   0.006   1.892  -0.002  -1.546  -0.001   0.002  -0.001  -0.001  -0.002   0.001   0.000
  1.012  -0.008  -0.659   0.001   2.581  -0.941   0.007   0.613  -0.001  -0.614   0.019  -0.002  -0.017  -0.000   0.034  -0.000
 -2.907   0.006   1.635   0.006  -0.941   2.773  -0.006  -1.518  -0.006   0.874   0.003   0.001  -0.008   0.001   0.031   0.002
  0.006  -3.002  -0.006   1.892   0.007  -0.006   2.862   0.006  -1.758  -0.007   0.003  -0.001  -0.001   0.001   0.001   0.000
  1.635  -0.006  -1.287  -0.002   0.613  -1.518   0.006   1.269   0.002  -0.570   0.018  -0.004  -0.010  -0.001   0.021   0.003
  0.006   1.892  -0.002  -1.546  -0.001  -0.006  -1.758   0.002   1.509   0.001  -0.002   0.001   0.001  -0.002  -0.001  -0.000
 -0.941   0.007   0.613  -0.001  -0.614   0.874  -0.007  -0.570   0.001   0.643  -0.018   0.003   0.012   0.000  -0.030  -0.000
 -0.003  -0.003  -0.019   0.002   0.019   0.003   0.003   0.018  -0.002  -0.018   2.302  -0.650   0.008  -0.001  -0.015  -0.003
 -0.001   0.001   0.003  -0.001  -0.002   0.001  -0.001  -0.004   0.001   0.003  -0.650   0.194  -0.003   0.000   0.006   0.001
  0.008   0.002   0.009  -0.001  -0.017  -0.008  -0.001  -0.010   0.001   0.012   0.008  -0.003   0.333   0.000   0.000  -0.072
 -0.001  -0.003   0.001  -0.002  -0.000   0.001   0.001  -0.001  -0.002   0.000  -0.001   0.000   0.000   0.335  -0.000  -0.000
 -0.036  -0.001  -0.025   0.001   0.034   0.031   0.001   0.021  -0.001  -0.030  -0.015   0.006   0.000  -0.000   0.328  -0.000
 -0.002  -0.000  -0.003   0.000  -0.000   0.002   0.000   0.003  -0.000  -0.000  -0.003   0.001  -0.072  -0.000  -0.000   0.017
  0.000  -0.001  -0.000  -0.003   0.000  -0.000   0.000   0.000   0.003  -0.000   0.000  -0.000  -0.000  -0.073   0.000   0.000
  0.004   0.000   0.002  -0.000  -0.005  -0.005  -0.000  -0.003   0.000   0.006   0.005  -0.002  -0.000   0.000  -0.071   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.009  -0.000  -0.010  -0.000   0.004  -0.008   0.000   0.009   0.000  -0.004   0.001   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.016   0.000  -0.007  -0.000   0.000  -0.014  -0.000   0.006   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000
 -0.010   0.000   0.007   0.000   0.000   0.009  -0.000  -0.005  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.001   0.000
 -0.000  -0.007   0.000   0.003   0.000   0.000   0.006  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.004  -0.000   0.000   0.000  -0.001  -0.004   0.000   0.000  -0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.000
 -0.008   0.000   0.009   0.000  -0.004   0.007  -0.000  -0.008  -0.000   0.003  -0.001  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.014  -0.000   0.006   0.000  -0.000   0.012   0.000  -0.006  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
  0.009  -0.000  -0.005  -0.000   0.000  -0.008   0.000   0.004   0.000  -0.000  -0.001  -0.000   0.001  -0.000   0.001  -0.000
  0.000   0.006  -0.000  -0.003  -0.000  -0.000  -0.006   0.000   0.002   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.004   0.000   0.000  -0.000   0.001   0.003  -0.000  -0.000   0.000  -0.002   0.001   0.000   0.000  -0.000  -0.001  -0.000
  0.001   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001  -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  -0.001   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  -0.001  -0.000   0.001   0.000   0.000   0.001   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        0.379   0.384   9.869  10.632
  2        0.379   0.384   9.869  10.632
  3        0.393   0.499   7.159   8.051
  4        0.393   0.499   7.159   8.051
  5        0.391   0.496   7.158   8.045
  6        0.391   0.496   7.158   8.045
  7        0.393   0.500   7.160   8.053
  8        0.393   0.500   7.160   8.053
  9        0.370   0.374   9.297  10.040
 10        0.370   0.374   9.297  10.040
 11        0.627   0.048   0.000   0.675
 12        0.627   0.048   0.000   0.675
 13        0.634   0.047   0.000   0.681
 14        0.634   0.047   0.000   0.681
 15        0.628   0.048   0.000   0.675
 16        0.628   0.048   0.000   0.675
 17        0.628   0.048   0.000   0.676
 18        0.628   0.048   0.000   0.676
 19        0.628   0.048   0.000   0.675
 20        0.628   0.048   0.000   0.675
 21        0.628   0.048   0.000   0.676
 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        0.634   0.047   0.000   0.681
 27        0.634   0.047   0.000   0.681
 28        0.634   0.047   0.000   0.681
 29        0.627   0.048   0.000   0.675
 30        0.627   0.048   0.000   0.675
 31        0.628   0.048   0.000   0.676
 32        0.628   0.048   0.000   0.676
 33        0.628   0.048   0.000   0.676
 34        0.628   0.048   0.000   0.676
 35        0.867   1.800   0.000   2.668
 36        0.867   1.800   0.000   2.668
 37        0.868   1.807   0.000   2.675
 38        0.868   1.807   0.000   2.675
 39        0.867   1.800   0.000   2.667
 40        0.867   1.800   0.000   2.667
 41        0.867   1.802   0.000   2.669
 42        0.867   1.802   0.000   2.669
 43        0.868   1.801   0.000   2.669
 44        0.868   1.801   0.000   2.669
 45        0.867   1.799   0.000   2.667
 46        0.867   1.799   0.000   2.667
 47        0.867   1.801   0.000   2.668
 48        0.867   1.801   0.000   2.668
 49        0.868   1.807   0.000   2.675
 50        0.868   1.807   0.000   2.675
 51        0.869   1.807   0.000   2.676
 52        0.869   1.807   0.000   2.676
 53        0.868   1.801   0.000   2.668
 54        0.868   1.801   0.000   2.668
 55        0.868   1.801   0.000   2.669
 56        0.868   1.801   0.000   2.669
 57        0.867   1.801   0.000   2.668
 58        0.867   1.801   0.000   2.668
 59        0.863   1.799   0.000   2.661
 60        0.863   1.798   0.000   2.661
 61        0.862   1.802   0.000   2.664
 62        0.862   1.802   0.000   2.664
 63        0.863   1.798   0.000   2.661
 64        0.863   1.798   0.000   2.661
 65        0.863   1.799   0.000   2.661
 66        0.863   1.799   0.000   2.661
 67        0.863   1.799   0.000   2.662
 68        0.863   1.799   0.000   2.662
 69        0.863   1.798   0.000   2.661
 70        0.863   1.798   0.000   2.661
 71        0.863   1.798   0.000   2.660
 72        0.863   1.798   0.000   2.660
 73        0.862   1.802   0.000   2.664
 74        0.862   1.802   0.000   2.664
 75        0.862   1.802   0.000   2.665
 76        0.862   1.802   0.000   2.665
 77        0.863   1.799   0.000   2.661
 78        0.863   1.799   0.000   2.661
 79        0.863   1.799   0.000   2.662
 80        0.863   1.799   0.000   2.662
 81        0.863   1.798   0.000   2.661
 82        0.863   1.798   0.000   2.661
 83        0.851   1.736   0.000   2.588
 84        0.851   1.736   0.000   2.588
 85        0.852   1.740   0.000   2.592
 86        0.852   1.740   0.000   2.592
 87        0.851   1.736   0.000   2.587
 88        0.851   1.736   0.000   2.587
 89        0.852   1.738   0.000   2.590
 90        0.852   1.738   0.000   2.590
 91        0.852   1.737   0.000   2.589
 92        0.852   1.737   0.000   2.589
 93        0.851   1.736   0.000   2.588
 94        0.851   1.736   0.000   2.588
 95        0.851   1.738   0.000   2.589
 96        0.851   1.738   0.000   2.589
 97        0.852   1.740   0.000   2.591
 98        0.852   1.740   0.000   2.591
 99        0.852   1.740   0.000   2.591
100        0.852   1.740   0.000   2.591
101        0.851   1.736   0.000   2.588
102        0.851   1.736   0.000   2.588
103        0.852   1.737   0.000   2.589
104        0.852   1.737   0.000   2.589
105        0.851   1.738   0.000   2.590
106        0.851   1.738   0.000   2.590
107        1.243   2.627   0.000   3.870
108        1.243   2.627   0.000   3.870
109        1.244   2.617   0.000   3.860
110        1.244   2.617   0.000   3.860
111        1.242   2.625   0.000   3.868
112        1.242   2.625   0.000   3.868
113        1.242   2.629   0.000   3.871
114        1.242   2.629   0.000   3.871
115        1.243   2.627   0.000   3.870
116        1.243   2.627   0.000   3.870
117        1.242   2.625   0.000   3.867
118        1.242   2.625   0.000   3.867
119        1.242   2.627   0.000   3.870
120        1.242   2.627   0.000   3.870
121        1.244   2.617   0.000   3.861
122        1.244   2.617   0.000   3.861
123        1.244   2.618   0.000   3.862
124        1.244   2.618   0.000   3.861
125        1.243   2.628   0.000   3.870
126        1.243   2.628   0.000   3.870
127        1.243   2.627   0.000   3.869
128        1.243   2.627   0.000   3.869
129        1.242   2.628   0.000   3.871
130        1.242   2.628   0.000   3.871
131        1.256   2.555   0.000   3.811
132        1.256   2.555   0.000   3.811
133        1.256   2.549   0.000   3.805
134        1.256   2.549   0.000   3.805
135        1.256   2.554   0.000   3.810
136        1.256   2.554   0.000   3.810
137        1.256   2.555   0.000   3.811
138        1.256   2.555   0.000   3.811
139        1.256   2.549   0.000   3.805
140        1.256   2.549   0.000   3.805
141        1.256   2.549   0.000   3.805
142        1.256   2.549   0.000   3.805
143        1.596   3.520   0.000   5.116
144        1.596   3.520   0.000   5.116
145        1.596   3.520   0.000   5.116
146        1.596   3.520   0.000   5.116
147        1.596   3.520   0.000   5.116
148        1.596   3.520   0.000   5.116
149        1.560   3.585   0.000   5.146
150        1.560   3.585   0.000   5.146
151        1.560   3.587   0.000   5.148
152        1.560   3.587   0.000   5.148
153        1.560   3.586   0.000   5.146
154        1.560   3.586   0.000   5.146
155        1.560   3.585   0.000   5.146
156        1.560   3.585   0.000   5.146
157        1.560   3.587   0.000   5.147
158        1.560   3.587   0.000   5.147
159        1.560   3.587   0.000   5.147
160        1.560   3.587   0.000   5.147
------------------------------------------------
tot      154.113 291.564  81.287 526.964
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.001   0.001   0.001
  2       -0.000   0.001   0.001   0.001
  3        0.013   0.074   2.340   2.427
  4        0.013   0.074   2.340   2.427
  5        0.013   0.074   2.342   2.428
  6        0.013   0.074   2.342   2.428
  7        0.013   0.075   2.339   2.427
  8        0.013   0.075   2.339   2.427
  9        0.001   0.001   0.015   0.017
 10        0.001   0.001   0.015   0.017
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.002   0.006   0.000   0.007
 36        0.002   0.006   0.000   0.007
 37        0.001   0.002   0.000   0.002
 38        0.001   0.002   0.000   0.002
 39        0.002   0.006   0.000   0.008
 40        0.002   0.006   0.000   0.008
 41        0.001   0.004   0.000   0.005
 42        0.001   0.004   0.000   0.005
 43        0.002   0.006   0.000   0.008
 44        0.002   0.006   0.000   0.008
 45        0.002   0.006   0.000   0.008
 46        0.002   0.006   0.000   0.008
 47        0.001   0.004   0.000   0.005
 48        0.001   0.004   0.000   0.005
 49        0.001   0.002   0.000   0.002
 50        0.001   0.002   0.000   0.002
 51        0.001   0.002   0.000   0.002
 52        0.001   0.002   0.000   0.002
 53        0.002   0.006   0.000   0.007
 54        0.002   0.006   0.000   0.007
 55        0.002   0.006   0.000   0.008
 56        0.002   0.006   0.000   0.008
 57        0.001   0.004   0.000   0.005
 58        0.001   0.004   0.000   0.005
 59        0.000   0.001   0.000   0.001
 60        0.000   0.001   0.000   0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65       -0.000   0.001   0.000   0.001
 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   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.001   0.000   0.001
 78        0.000   0.001   0.000   0.001
 79        0.000   0.001   0.000   0.001
 80        0.000   0.001   0.000   0.001
 81       -0.000   0.001   0.000   0.001
 82       -0.000   0.001   0.000   0.001
 83       -0.000   0.000   0.000   0.000
 84       -0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000   0.000   0.000   0.000
 92       -0.000   0.000   0.000   0.000
 93       -0.000   0.000   0.000   0.000
 94       -0.000   0.000   0.000   0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101       -0.000   0.000   0.000   0.000
102       -0.000   0.000   0.000   0.000
103       -0.000   0.000   0.000   0.000
104       -0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.012   0.043   0.000   0.056
108        0.012   0.043   0.000   0.056
109        0.001   0.008   0.000   0.008
110        0.001   0.008   0.000   0.008
111        0.012   0.043   0.000   0.055
112        0.012   0.043   0.000   0.055
113        0.012   0.039   0.000   0.051
114        0.012   0.039   0.000   0.051
115        0.012   0.043   0.000   0.056
116        0.012   0.043   0.000   0.056
117        0.012   0.043   0.000   0.055
118        0.012   0.043   0.000   0.055
119        0.012   0.039   0.000   0.051
120        0.012   0.039   0.000   0.051
121        0.001   0.008   0.000   0.008
122        0.001   0.008   0.000   0.008
123        0.001   0.008   0.000   0.008
124        0.001   0.008   0.000   0.008
125        0.012   0.043   0.000   0.056
126        0.012   0.043   0.000   0.056
127        0.012   0.043   0.000   0.055
128        0.012   0.043   0.000   0.055
129        0.012   0.039   0.000   0.051
130        0.012   0.039   0.000   0.051
131        0.005  -0.008   0.000  -0.003
132        0.005  -0.008   0.000  -0.003
133        0.002  -0.004   0.000  -0.001
134        0.002  -0.004   0.000  -0.001
135        0.005  -0.008   0.000  -0.003
136        0.005  -0.008   0.000  -0.003
137        0.005  -0.008   0.000  -0.003
138        0.005  -0.008   0.000  -0.003
139        0.002  -0.004   0.000  -0.001
140        0.002  -0.004   0.000  -0.001
141        0.002  -0.004   0.000  -0.001
142        0.002  -0.004   0.000  -0.001
143        0.003   0.138   0.000   0.142
144        0.003   0.138   0.000   0.142
145        0.003   0.139   0.000   0.142
146        0.003   0.139   0.000   0.142
147        0.003   0.138   0.000   0.141
148        0.003   0.138   0.000   0.141
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.407   2.127  14.076  16.611
 
    FORLOC:  cpu time    0.3399: real time    0.3399
    FORNL :  cpu time    9.4820: real time    9.4845
    STRESS:  cpu time   13.3252: real time   13.3288
    FORCOR:  cpu time    1.3920: real time    1.3923
    OFIELD:  cpu time    0.0029: real time    0.0030

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

         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)  -10.15462

 E6    (eV) :    -6.9017
 E8    (eV) :    -3.2529
 % E8        : 32.03
    FORVDW:  cpu time    0.7891: real time    0.8046

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   317.51633   317.51633   317.51633
  Ewald   20322.81829 24234.70328 25620.68646  1960.35677   -53.91226   -64.98572
  Hartree 32057.65373 35441.18204 36659.52314  1694.65290   -46.88984   -58.17214
  E(xc)   -2997.66224 -2995.43241 -2994.80705     1.09233    -0.02446    -0.02099
  Local  -61522.41097-68781.54464-71373.19753 -3635.79227   100.18692   122.55701
  n-local  -710.55446  -706.18461  -705.09286     1.86654    -0.01866    -0.02841
  augment  1186.29809  1178.35327  1176.32079    -3.61054     0.05806     0.06162
  Kinetic 11350.81681 11316.29978 11303.64852   -18.27344     0.59302     0.57450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.55751    -4.68763    -4.71850    -0.05650     0.00073     0.00086
  -------------------------------------------------------------------------------------
  Total      -0.08194     0.20541    -0.12070     0.23579    -0.00650    -0.01326
  in kB      -0.01711     0.04289    -0.02520     0.04923    -0.00136    -0.00277
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7673.25
      direct lattice vectors                 reciprocal lattice vectors
   -12.319308278 18.079791301 -0.001624841    -0.000143744  0.055212426 -0.000017396
   -18.919124514 -0.052773063-11.164962697    -0.026474031 -0.018043032 -0.044620152
   -18.906126317 -0.045681470 11.235856000    -0.026307012 -0.017921204  0.044662164

  length of vectors
    21.877938947 21.967986922 21.992911566     0.055212616  0.054930713  0.054844665


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.126E+02 0.475E+01 -.132E+00   0.123E+02 -.459E+01 0.117E+00   0.347E+00 -.167E+00 0.161E-01
   0.126E+02 -.474E+01 0.901E-01   -.122E+02 0.459E+01 -.756E-01   -.346E+00 0.167E+00 -.157E-01
   0.346E+03 0.235E+03 0.577E+03   -.346E+03 -.235E+03 -.577E+03   -.483E-01 0.911E-01 0.172E+00
   -.346E+03 -.235E+03 -.577E+03   0.346E+03 0.235E+03 0.577E+03   0.483E-01 -.915E-01 -.173E+00
   0.496E+01 -.714E+03 -.154E+00   -.482E+01 0.714E+03 0.149E+00   -.167E+00 -.238E+00 0.481E-02
   -.495E+01 0.714E+03 0.161E+00   0.480E+01 -.714E+03 -.156E+00   0.166E+00 0.238E+00 -.538E-02
   0.343E+03 0.234E+03 -.579E+03   -.343E+03 -.234E+03 0.579E+03   -.555E-01 0.903E-01 -.143E+00
   -.343E+03 -.234E+03 0.579E+03   0.343E+03 0.234E+03 -.579E+03   0.559E-01 -.904E-01 0.142E+00
   -.103E+04 0.377E+03 -.450E-01   0.103E+04 -.376E+03 0.522E-01   0.269E+01 -.976E+00 -.743E-02
   0.103E+04 -.377E+03 0.325E-01   -.103E+04 0.376E+03 -.397E-01   -.269E+01 0.977E+00 0.729E-02
   0.445E+02 0.596E+02 0.766E+02   -.463E+02 -.644E+02 -.795E+02   0.176E+01 0.480E+01 0.296E+01
   -.445E+02 -.596E+02 -.766E+02   0.463E+02 0.644E+02 0.795E+02   -.176E+01 -.480E+01 -.296E+01
   -.106E+03 0.186E+02 0.324E+02   0.111E+03 -.188E+02 -.352E+02   -.513E+01 0.168E+00 0.277E+01
   0.106E+03 -.186E+02 -.324E+02   -.111E+03 0.188E+02 0.352E+02   0.513E+01 -.168E+00 -.276E+01
   -.147E+02 -.104E+03 -.230E+02   0.164E+02 0.108E+03 0.259E+02   -.171E+01 -.487E+01 -.288E+01
   0.147E+02 0.104E+03 0.230E+02   -.164E+02 -.108E+03 -.259E+02   0.171E+01 0.487E+01 0.288E+01
   0.710E+02 0.219E+02 -.768E+02   -.761E+02 -.219E+02 0.797E+02   0.511E+01 -.812E-02 -.296E+01
   -.710E+02 -.219E+02 0.768E+02   0.761E+02 0.219E+02 -.797E+02   -.511E+01 0.790E-02 0.296E+01
   0.305E+02 0.219E+02 -.100E+03   -.305E+02 -.220E+02 0.106E+03   0.213E-01 0.297E-01 -.591E+01
   -.305E+02 -.219E+02 0.100E+03   0.305E+02 0.220E+02 -.106E+03   -.213E-01 -.300E-01 0.591E+01
   -.147E+02 -.104E+03 0.231E+02   0.164E+02 0.108E+03 -.260E+02   -.171E+01 -.487E+01 0.288E+01
   0.147E+02 0.104E+03 -.231E+02   -.164E+02 -.108E+03 0.260E+02   0.171E+01 0.487E+01 -.288E+01
   0.258E+02 -.104E+03 0.449E-01   -.291E+02 0.109E+03 -.450E-01   0.333E+01 -.489E+01 -.397E-03
   -.258E+02 0.104E+03 -.527E-01   0.291E+02 -.109E+03 0.533E-01   -.333E+01 0.489E+01 -.426E-03
   -.106E+03 0.186E+02 -.323E+02   0.111E+03 -.188E+02 0.350E+02   -.513E+01 0.157E+00 -.276E+01
   0.106E+03 -.186E+02 0.323E+02   -.111E+03 0.188E+02 -.350E+02   0.513E+01 -.156E+00 0.276E+01
   -.867E+02 0.712E+02 -.253E-01   0.902E+02 -.759E+02 0.272E-01   -.347E+01 0.468E+01 -.223E-02
   0.867E+02 -.712E+02 0.237E-01   -.902E+02 0.759E+02 -.256E-01   0.347E+01 -.468E+01 0.209E-02
   0.443E+02 0.595E+02 -.767E+02   -.461E+02 -.642E+02 0.797E+02   0.175E+01 0.480E+01 -.296E+01
   -.443E+02 -.595E+02 0.767E+02   0.461E+02 0.642E+02 -.797E+02   -.175E+01 -.480E+01 0.296E+01
   0.308E+02 0.221E+02 0.100E+03   -.308E+02 -.222E+02 -.106E+03   0.545E-01 0.528E-01 0.591E+01
   -.308E+02 -.221E+02 -.100E+03   0.308E+02 0.222E+02 0.106E+03   -.546E-01 -.526E-01 -.591E+01
   0.712E+02 0.220E+02 0.766E+02   -.763E+02 -.220E+02 -.796E+02   0.511E+01 -.499E-02 0.296E+01
   -.712E+02 -.220E+02 -.766E+02   0.763E+02 0.220E+02 0.796E+02   -.511E+01 0.518E-02 -.296E+01
   0.132E+03 -.527E+02 0.230E+03   -.133E+03 0.556E+02 -.233E+03   0.137E+01 -.292E+01 0.261E+01
   -.132E+03 0.527E+02 -.230E+03   0.133E+03 -.556E+02 0.233E+03   -.137E+01 0.292E+01 -.261E+01
   -.216E+03 0.147E+03 -.113E+03   0.217E+03 -.149E+03 0.116E+03   -.795E+00 0.210E+01 -.298E+01
   0.216E+03 -.147E+03 0.113E+03   -.217E+03 0.149E+03 -.116E+03   0.797E+00 -.210E+01 0.298E+01
   0.660E+02 -.235E+03 0.119E+03   -.677E+02 0.236E+03 -.122E+03   0.177E+01 -.179E+01 0.328E+01
   -.659E+02 0.235E+03 -.119E+03   0.677E+02 -.236E+03 0.122E+03   -.177E+01 0.179E+01 -.328E+01
   -.108E+02 0.145E+03 -.230E+03   0.130E+02 -.147E+03 0.232E+03   -.220E+01 0.231E+01 -.251E+01
   0.108E+02 -.145E+03 0.230E+03   -.130E+02 0.147E+03 -.232E+03   0.220E+01 -.231E+01 0.251E+01
   0.202E+03 0.142E+03 -.112E+03   -.205E+03 -.144E+03 0.111E+03   0.331E+01 0.241E+01 0.673E+00
   -.202E+03 -.142E+03 0.112E+03   0.205E+03 0.144E+03 -.111E+03   -.331E+01 -.241E+01 -.672E+00
   0.654E+02 -.235E+03 -.119E+03   -.671E+02 0.237E+03 0.122E+03   0.175E+01 -.179E+01 -.328E+01
   -.653E+02 0.235E+03 0.119E+03   0.671E+02 -.237E+03 -.122E+03   -.175E+01 0.179E+01 0.328E+01
   -.145E+03 -.231E+03 0.439E+00   0.149E+03 0.232E+03 -.449E+00   -.366E+01 -.174E+01 0.144E-01
   0.145E+03 0.231E+03 -.449E+00   -.149E+03 -.232E+03 0.460E+00   0.366E+01 0.174E+01 -.147E-01
   -.215E+03 0.148E+03 0.113E+03   0.216E+03 -.150E+03 -.116E+03   -.790E+00 0.210E+01 0.298E+01
   0.215E+03 -.148E+03 -.113E+03   -.216E+03 0.150E+03 0.116E+03   0.790E+00 -.210E+01 -.298E+01
   -.282E+03 -.373E+02 0.256E+00   0.284E+03 0.401E+02 -.264E+00   -.255E+01 -.274E+01 0.535E-02
   0.282E+03 0.373E+02 -.271E+00   -.284E+03 -.401E+02 0.278E+00   0.255E+01 0.274E+01 -.565E-02
   0.131E+03 -.534E+02 -.230E+03   -.132E+03 0.563E+02 0.233E+03   0.137E+01 -.292E+01 -.261E+01
   -.131E+03 0.534E+02 0.230E+03   0.132E+03 -.563E+02 -.233E+03   -.137E+01 0.292E+01 0.261E+01
   0.202E+03 0.142E+03 0.111E+03   -.205E+03 -.144E+03 -.111E+03   0.330E+01 0.240E+01 -.695E+00
   -.202E+03 -.142E+03 -.111E+03   0.205E+03 0.144E+03 0.111E+03   -.330E+01 -.240E+01 0.696E+00
   -.982E+01 0.146E+03 0.230E+03   0.120E+02 -.148E+03 -.232E+03   -.220E+01 0.231E+01 0.251E+01
   0.982E+01 -.146E+03 -.230E+03   -.120E+02 0.148E+03 0.232E+03   0.220E+01 -.231E+01 -.251E+01
   0.119E+03 0.117E+03 0.204E+03   -.120E+03 -.120E+03 -.206E+03   0.107E+01 0.293E+01 0.186E+01
   -.119E+03 -.117E+03 -.204E+03   0.120E+03 0.120E+03 0.206E+03   -.107E+01 -.293E+01 -.186E+01
   -.267E+03 0.688E+02 0.458E+02   0.269E+03 -.688E+02 -.473E+02   -.239E+01 -.260E-01 0.146E+01
   0.267E+03 -.689E+02 -.458E+02   -.269E+03 0.688E+02 0.473E+02   0.239E+01 0.245E-01 -.146E+01
   -.187E+02 -.263E+03 -.273E+02   0.197E+02 0.266E+03 0.291E+02   -.104E+01 -.297E+01 -.174E+01
   0.186E+02 0.263E+03 0.273E+02   -.197E+02 -.266E+03 -.291E+02   0.104E+01 0.297E+01 0.174E+01
   0.147E+03 0.734E+02 -.204E+03   -.150E+03 -.733E+02 0.206E+03   0.311E+01 -.349E-01 -.174E+01
   -.147E+03 -.734E+02 0.204E+03   0.150E+03 0.733E+02 -.206E+03   -.311E+01 0.356E-01 0.174E+01
   0.102E+03 0.720E+02 -.233E+03   -.102E+03 -.720E+02 0.236E+03   0.374E-01 0.358E-01 -.362E+01
   -.102E+03 -.720E+02 0.233E+03   0.102E+03 0.720E+02 -.236E+03   -.365E-01 -.349E-01 0.362E+01
   -.188E+02 -.263E+03 0.276E+02   0.199E+02 0.266E+03 -.294E+02   -.104E+01 -.297E+01 0.174E+01
   0.188E+02 0.263E+03 -.276E+02   -.199E+02 -.266E+03 0.294E+02   0.104E+01 0.297E+01 -.174E+01
   0.269E+02 -.261E+03 0.127E+00   -.289E+02 0.264E+03 -.126E+00   0.206E+01 -.290E+01 -.217E-02
   -.269E+02 0.261E+03 -.944E-01   0.289E+02 -.264E+03 0.911E-01   -.206E+01 0.290E+01 0.571E-02
   -.267E+03 0.694E+02 -.457E+02   0.269E+03 -.693E+02 0.472E+02   -.239E+01 -.201E-01 -.147E+01
   0.267E+03 -.694E+02 0.457E+02   -.269E+03 0.694E+02 -.472E+02   0.239E+01 0.195E-01 0.147E+01
   -.240E+03 0.143E+03 -.472E-01   0.241E+03 -.145E+03 0.488E-01   -.152E+01 0.236E+01 -.199E-02
   0.240E+03 -.143E+03 0.468E-01   -.242E+03 0.145E+03 -.478E-01   0.152E+01 -.236E+01 0.109E-02
   0.118E+03 0.116E+03 -.205E+03   -.119E+03 -.119E+03 0.207E+03   0.108E+01 0.293E+01 -.185E+01
   -.118E+03 -.116E+03 0.205E+03   0.119E+03 0.119E+03 -.207E+03   -.108E+01 -.293E+01 0.185E+01
   0.103E+03 0.723E+02 0.233E+03   -.103E+03 -.723E+02 -.236E+03   0.561E-01 0.499E-01 0.361E+01
   -.103E+03 -.723E+02 -.233E+03   0.103E+03 0.723E+02 0.236E+03   -.563E-01 -.512E-01 -.361E+01
   0.148E+03 0.741E+02 0.203E+03   -.151E+03 -.741E+02 -.205E+03   0.311E+01 -.189E-01 0.173E+01
   -.148E+03 -.741E+02 -.203E+03   0.151E+03 0.741E+02 0.205E+03   -.311E+01 0.181E-01 -.173E+01
   0.345E+02 0.522E+02 0.571E+02   -.312E+02 -.543E+02 -.511E+02   -.327E+01 0.212E+01 -.603E+01
   -.345E+02 -.522E+02 -.571E+02   0.313E+02 0.543E+02 0.511E+02   0.327E+01 -.212E+01 0.603E+01
   -.850E+02 0.123E+02 0.304E+02   0.803E+02 -.845E+01 -.340E+02   0.470E+01 -.390E+01 0.366E+01
   0.850E+02 -.123E+02 -.304E+02   -.803E+02 0.844E+01 0.340E+02   -.470E+01 0.390E+01 -.366E+01
   -.137E+02 -.807E+02 -.242E+02   0.156E+02 0.750E+02 0.280E+02   -.195E+01 0.575E+01 -.384E+01
   0.137E+02 0.807E+02 0.242E+02   -.156E+02 -.750E+02 -.280E+02   0.195E+01 -.575E+01 0.384E+01
   0.576E+02 0.149E+02 -.571E+02   -.584E+02 -.110E+02 0.512E+02   0.862E+00 -.395E+01 0.599E+01
   -.576E+02 -.149E+02 0.571E+02   0.584E+02 0.110E+02 -.512E+02   -.863E+00 0.395E+01 -.599E+01
   0.199E+02 0.132E+02 -.815E+02   -.144E+02 -.919E+01 0.793E+02   -.551E+01 -.403E+01 0.223E+01
   -.199E+02 -.132E+02 0.815E+02   0.144E+02 0.920E+01 -.793E+02   0.551E+01 0.403E+01 -.224E+01
   -.139E+02 -.808E+02 0.244E+02   0.158E+02 0.751E+02 -.282E+02   -.195E+01 0.575E+01 0.384E+01
   0.139E+02 0.808E+02 -.244E+02   -.158E+02 -.751E+02 0.282E+02   0.195E+01 -.575E+01 -.384E+01
   0.241E+02 -.796E+02 -.287E-01   -.285E+02 0.739E+02 0.472E-01   0.440E+01 0.572E+01 -.186E-01
   -.241E+02 0.796E+02 -.294E-01   0.285E+02 -.739E+02 0.134E-01   -.440E+01 -.573E+01 0.138E-01
   -.847E+02 0.127E+02 -.304E+02   0.800E+02 -.884E+01 0.340E+02   0.471E+01 -.389E+01 -.366E+01
   0.847E+02 -.127E+02 0.304E+02   -.800E+02 0.884E+01 -.340E+02   -.471E+01 0.389E+01 0.366E+01
   -.669E+02 0.610E+02 -.108E+00   0.601E+02 -.629E+02 0.125E+00   0.685E+01 0.197E+01 -.179E-01
   0.669E+02 -.610E+02 0.145E+00   -.601E+02 0.629E+02 -.163E+00   -.685E+01 -.197E+01 0.201E-01
   0.342E+02 0.519E+02 -.572E+02   -.310E+02 -.541E+02 0.512E+02   -.327E+01 0.212E+01 0.603E+01
   -.342E+02 -.519E+02 0.572E+02   0.309E+02 0.541E+02 -.513E+02   0.328E+01 -.212E+01 -.603E+01
   0.202E+02 0.132E+02 0.815E+02   -.147E+02 -.924E+01 -.793E+02   -.553E+01 -.404E+01 -.220E+01
   -.202E+02 -.132E+02 -.815E+02   0.148E+02 0.923E+01 0.793E+02   0.553E+01 0.404E+01 0.220E+01
   0.579E+02 0.152E+02 0.569E+02   -.588E+02 -.113E+02 -.510E+02   0.861E+00 -.395E+01 -.598E+01
   -.579E+02 -.152E+02 -.569E+02   0.588E+02 0.112E+02 0.510E+02   -.861E+00 0.395E+01 0.598E+01
   0.188E+03 0.135E+02 0.318E+03   -.193E+03 -.369E+02 -.327E+03   0.513E+01 0.235E+02 0.823E+01
   -.188E+03 -.135E+02 -.318E+03   0.193E+03 0.369E+02 0.327E+03   -.513E+01 -.235E+02 -.823E+01
   -.353E+03 0.199E+03 -.117E+03   0.373E+03 -.196E+03 0.996E+02   -.201E+02 -.316E+01 0.170E+02
   0.353E+03 -.199E+03 0.117E+03   -.373E+03 0.196E+03 -.996E+02   0.201E+02 0.316E+01 -.170E+02
   0.547E+02 -.357E+03 0.935E+02   -.452E+02 0.374E+03 -.771E+02   -.945E+01 -.170E+02 -.164E+02
   -.547E+02 0.357E+03 -.935E+02   0.452E+02 -.374E+03 0.771E+02   0.945E+01 0.170E+02 0.164E+02
   0.700E+02 0.174E+03 -.323E+03   -.936E+02 -.170E+03 0.330E+03   0.236E+02 -.360E+01 -.791E+01
   -.700E+02 -.174E+03 0.323E+03   0.936E+02 0.170E+03 -.330E+03   -.236E+02 0.360E+01 0.791E+01
   0.242E+03 0.166E+03 -.226E+03   -.237E+03 -.163E+03 0.251E+03   -.459E+01 -.335E+01 -.247E+02
   -.242E+03 -.166E+03 0.226E+03   0.237E+03 0.163E+03 -.251E+03   0.459E+01 0.335E+01 0.247E+02
   0.542E+02 -.357E+03 -.932E+02   -.448E+02 0.374E+03 0.769E+02   -.941E+01 -.170E+02 0.164E+02
   -.542E+02 0.357E+03 0.933E+02   0.448E+02 -.374E+03 -.769E+02   0.941E+01 0.170E+02 -.164E+02
   -.119E+03 -.356E+03 0.314E+00   0.100E+03 0.373E+03 -.300E+00   0.189E+02 -.167E+02 -.149E-01
   0.119E+03 0.356E+03 -.347E+00   -.100E+03 -.373E+03 0.334E+00   -.189E+02 0.167E+02 0.127E-01
   -.352E+03 0.199E+03 0.117E+03   0.372E+03 -.196E+03 -.999E+02   -.202E+02 -.320E+01 -.170E+02
   0.352E+03 -.199E+03 -.117E+03   -.372E+03 0.196E+03 0.999E+02   0.202E+02 0.320E+01 0.170E+02
   -.420E+03 0.901E+01 0.380E+00   0.430E+03 -.336E+02 -.365E+00   -.101E+02 0.246E+02 -.140E-01
   0.420E+03 -.899E+01 -.373E+00   -.430E+03 0.336E+02 0.356E+00   0.101E+02 -.246E+02 0.152E-01
   0.187E+03 0.126E+02 -.319E+03   -.192E+03 -.360E+02 0.327E+03   0.511E+01 0.235E+02 -.826E+01
   -.187E+03 -.126E+02 0.319E+03   0.192E+03 0.360E+02 -.327E+03   -.511E+01 -.235E+02 0.826E+01
   0.243E+03 0.167E+03 0.226E+03   -.238E+03 -.164E+03 -.251E+03   -.449E+01 -.329E+01 0.248E+02
   -.243E+03 -.167E+03 -.226E+03   0.238E+03 0.164E+03 0.251E+03   0.449E+01 0.329E+01 -.248E+02
   0.713E+02 0.175E+03 0.322E+03   -.949E+02 -.171E+03 -.330E+03   0.236E+02 -.359E+01 0.789E+01
   -.713E+02 -.175E+03 -.323E+03   0.949E+02 0.171E+03 0.330E+03   -.236E+02 0.359E+01 -.789E+01
   0.665E+02 -.860E+02 0.980E+02   -.548E+02 0.684E+02 -.758E+02   -.117E+02 0.177E+02 -.222E+02
   -.665E+02 0.860E+02 -.980E+02   0.549E+02 -.684E+02 0.758E+02   0.117E+02 -.177E+02 0.222E+02
   -.645E+02 0.937E+02 -.113E+03   0.527E+02 -.763E+02 0.913E+02   0.118E+02 -.174E+02 0.216E+02
   0.645E+02 -.937E+02 0.113E+03   -.527E+02 0.764E+02 -.913E+02   -.118E+02 0.174E+02 -.216E+02
   0.123E+03 0.775E+02 0.252E+00   -.979E+02 -.593E+02 -.331E+00   -.249E+02 -.182E+02 0.812E-01
   -.123E+03 -.775E+02 -.267E+00   0.979E+02 0.594E+02 0.348E+00   0.249E+02 0.182E+02 -.823E-01
   0.657E+02 -.864E+02 -.979E+02   -.540E+02 0.688E+02 0.758E+02   -.117E+02 0.177E+02 0.222E+02
   -.657E+02 0.864E+02 0.979E+02   0.541E+02 -.688E+02 -.758E+02   0.117E+02 -.177E+02 -.222E+02
   -.130E+03 -.935E+02 -.508E-01   0.106E+03 0.760E+02 0.118E+00   0.245E+02 0.175E+02 -.651E-01
   0.130E+03 0.935E+02 0.501E-01   -.106E+03 -.760E+02 -.118E+00   -.245E+02 -.175E+02 0.661E-01
   -.639E+02 0.939E+02 0.113E+03   0.522E+02 -.765E+02 -.919E+02   0.118E+02 -.175E+02 -.216E+02
   0.639E+02 -.939E+02 -.113E+03   -.522E+02 0.765E+02 0.919E+02   -.118E+02 0.175E+02 0.216E+02
   0.315E+03 0.215E+03 0.532E+03   -.316E+03 -.216E+03 -.534E+03   0.140E+01 0.925E+00 0.235E+01
   -.315E+03 -.215E+03 -.532E+03   0.316E+03 0.216E+03 0.534E+03   -.140E+01 -.925E+00 -.235E+01
   0.952E+00 -.655E+03 0.856E-01   -.970E+00 0.658E+03 -.879E-01   0.852E-02 -.288E+01 0.286E-02
   -.954E+00 0.655E+03 -.888E-01   0.973E+00 -.658E+03 0.912E-01   -.864E-02 0.288E+01 -.296E-02
   0.313E+03 0.214E+03 -.532E+03   -.315E+03 -.215E+03 0.535E+03   0.140E+01 0.928E+00 -.235E+01
   -.313E+03 -.214E+03 0.532E+03   0.315E+03 0.215E+03 -.535E+03   -.140E+01 -.928E+00 0.235E+01
   -.115E+03 -.317E+03 -.192E+03   0.129E+03 0.355E+03 0.215E+03   -.138E+02 -.379E+02 -.230E+02
   0.115E+03 0.317E+03 0.193E+03   -.129E+03 -.355E+03 -.215E+03   0.138E+02 0.379E+02 0.230E+02
   -.338E+03 -.320E+01 0.202E+03   0.378E+03 0.285E+01 -.225E+03   -.403E+02 0.348E+00 0.229E+02
   0.338E+03 0.320E+01 -.202E+03   -.378E+03 -.286E+01 0.225E+03   0.403E+02 -.349E+00 -.229E+02
   0.730E+00 0.440E+00 0.388E+03   -.829E+00 -.507E+00 -.435E+03   0.942E-01 0.637E-01 0.464E+02
   -.727E+00 -.448E+00 -.388E+03   0.825E+00 0.516E+00 0.435E+03   -.925E-01 -.648E-01 -.464E+02
   0.115E+03 0.316E+03 -.193E+03   -.129E+03 -.354E+03 0.216E+03   0.137E+02 0.379E+02 -.230E+02
   -.115E+03 -.316E+03 0.193E+03   0.129E+03 0.354E+03 -.216E+03   -.137E+02 -.379E+02 0.230E+02
   -.218E+03 0.328E+03 -.107E+00   0.244E+03 -.366E+03 0.113E+00   -.265E+02 0.380E+02 -.550E-02
   0.218E+03 -.328E+03 0.166E+00   -.244E+03 0.366E+03 -.180E+00   0.265E+02 -.380E+02 0.141E-01
   -.338E+03 -.336E+01 -.202E+03   0.378E+03 0.306E+01 0.224E+03   -.403E+02 0.291E+00 -.229E+02
   0.338E+03 0.333E+01 0.202E+03   -.378E+03 -.303E+01 -.224E+03   0.403E+02 -.296E+00 0.229E+02
 -----------------------------------------------------------------------------------------------
   0.742E-02 0.350E-02 -.285E-02   0.000E+00 -.376E-12 0.256E-12   -.742E-02 -.350E-02 0.282E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -12.53808      4.49786      0.01647         0.006789     -0.005027      0.000988
    -37.60649     13.48347      0.05285        -0.006705      0.005072     -0.000844
    -14.23617      3.35509     -2.82335        -0.006287     -0.001930     -0.013295
    -35.90842     14.62622      2.89264         0.006736      0.002031      0.013601
    -12.55594      7.99426      0.01450        -0.004924      0.006405     -0.000531
    -37.58862      9.98709      0.05480         0.004722     -0.006533      0.000278
    -14.22770      3.35954      2.86451        -0.018441     -0.006195      0.016818
    -35.91687     14.62183     -2.79517         0.018616      0.005937     -0.017133
     -9.54041      3.41162      0.01567         0.018344     -0.006303      0.000063
    -40.60420     14.56973      0.05367        -0.018142      0.006487     -0.000241
    -15.46611      5.59057     -5.15073         0.004517      0.009880      0.008212
    -34.67840     12.39076      5.22003        -0.004702     -0.009888     -0.008292
     -8.18699      1.28938      2.70668         0.001133      0.006274     -0.000672
    -41.95758     16.69192     -2.63738         0.000831     -0.006198     -0.000133
    -13.97308      9.73995     -2.63840         0.000578     -0.013477      0.007448
    -36.17141      8.24134      2.70772        -0.000387      0.013688     -0.007375
    -12.59569      1.34299      5.20647        -0.004266      0.009914     -0.008538
    -37.54879     16.63834     -5.13705         0.003816     -0.009962      0.008649
    -17.01297      1.33075      2.56652        -0.000318      0.006584     -0.002860
    -33.13163     16.65064     -2.49716         0.000243     -0.006674      0.002088
    -13.96986      9.74284      2.67032         0.000789     -0.009749     -0.009805
    -36.17471      8.23854     -2.60111        -0.000966      0.009516      0.009923
     -9.52919      9.78298      0.00529        -0.018078     -0.010934     -0.000469
    -40.61535      8.19840      0.06400         0.018729      0.009303      0.000078
     -8.19234      1.28791     -2.67194        -0.003544      0.004333     -0.002652
    -41.95224     16.69342      2.74120         0.003682     -0.004226      0.002631
     -6.61697      5.63335      0.00643         0.001138      0.006960     -0.000314
    -43.52762     12.34806      0.06279         0.000315     -0.008475      0.000206
    -15.45648      5.59394      5.18651         0.001482      0.009052     -0.007316
    -34.68804     12.38754     -5.11717        -0.001840     -0.009935      0.007691
    -17.02593      1.32267     -2.50826         0.001082      0.008665     -0.000401
    -33.11855     16.65863      2.57751        -0.001099     -0.008567      0.000723
    -12.60359      1.33550     -5.16902        -0.002760      0.009500      0.011941
    -37.54098     16.64583      5.23832         0.002603     -0.009368     -0.012028
    -14.46423      6.38947     -3.37197         0.004617      0.004139      0.003275
    -35.68031     11.59182      3.44121        -0.003312     -0.005616      0.000267
    -10.25973      2.01502      2.73846         0.008300     -0.005909      0.000408
    -39.88486     15.96632     -2.66913        -0.002875      0.003026      0.001728
    -14.04719      7.54747     -2.66815         0.005961      0.011622      0.006433
    -36.09737     10.43376      2.73742        -0.005530     -0.006571     -0.007281
    -11.49174      2.02883      3.43954        -0.011783     -0.000060     -0.006572
    -38.65277     15.95248     -3.37013         0.010413      0.000884      0.004975
    -16.04294      2.04254      0.73411         0.011870      0.008238      0.013178
    -34.10159     15.93881     -0.66485        -0.015597     -0.010579     -0.010919
    -14.04229      7.55045      2.70100         0.002453      0.015562     -0.007078
    -36.10234     10.43094     -2.63173        -0.001715     -0.015814      0.006314
     -9.47805      7.58881      0.00815        -0.018733      0.000759      0.003697
    -40.66648     10.39260      0.06113         0.016062     -0.005503     -0.003810
    -10.26591      2.01157     -2.70307         0.006573     -0.010326     -0.003892
    -39.87867     15.96976      2.77235        -0.006285      0.010813      0.004679
     -8.66298      6.42866      0.00867        -0.000911      0.000640     -0.001923
    -41.48160     11.55271      0.06061         0.005120      0.000793      0.001568
    -14.45774      6.39304      3.40638         0.002162      0.000063     -0.000169
    -35.68681     11.58836     -3.33708        -0.003188     -0.000164      0.000827
    -16.04601      2.04117     -0.68308         0.000409     -0.007080     -0.020713
    -34.09852     15.94015      0.75234         0.000632      0.007900      0.021743
    -11.49898      2.02368     -3.40272        -0.011235     -0.001829      0.004765
    -38.64560     15.95763      3.47202         0.010881      0.002684     -0.003993
    -15.13915      6.47305     -4.60067        -0.018804      0.000626      0.000093
    -35.00539     11.50827      4.67000         0.017586      0.000422     -0.003356
     -9.14357      1.31827      3.22603         0.013912     -0.002561     -0.000574
    -41.00090     16.66309     -3.15669        -0.019554      0.003076      0.001220
    -14.28755      8.83918     -3.16520        -0.007463      0.004103      0.003714
    -35.85692      9.14215      3.23446         0.007956     -0.007530     -0.001536
    -11.65578      1.34526      4.65518        -0.009706      0.003380      0.008376
    -38.48874     16.63603     -4.58580         0.010610     -0.003459     -0.008290
    -17.00482      1.33965      1.47686        -0.014171     -0.004015      0.005451
    -33.13978     16.64168     -1.40752         0.017297      0.006450     -0.007386
    -14.28322      8.84224      3.19783        -0.004606      0.005573     -0.007353
    -35.86139      9.13916     -3.12859         0.005198     -0.004935      0.007187
     -8.92145      8.87864      0.00527        -0.004686      0.001082     -0.000796
    -41.22311      9.10266      0.06388         0.005035      0.005374      0.002461
     -9.14966      1.31469     -3.19034         0.007713      0.003124     -0.005663
    -40.99491     16.66667      3.25959        -0.008092     -0.003417      0.005694
     -7.26281      6.51015      0.00602         0.017075      0.008391     -0.000372
    -42.88170     11.47124      0.06318        -0.021701     -0.007505      0.000192
    -15.13173      6.47652      4.63543        -0.012857      0.008764      0.004194
    -35.01284     11.50491     -4.56614         0.013086     -0.006865     -0.003936
    -17.01175      1.33570     -1.41881        -0.000709      0.006659     -0.004088
    -33.13275     16.64563      1.48807        -0.001448     -0.008709      0.004160
    -11.66355      1.33837     -4.61779        -0.006729      0.013053     -0.003023
    -38.48102     16.64299      4.68708         0.006645     -0.013786      0.002551
    -15.37442      7.74682     -5.08139        -0.004755      0.004128     -0.011976
    -34.77008     10.23453      5.15068         0.005257     -0.005914      0.013353
     -9.30835      0.65148      4.42289         0.005360     -0.002361     -0.002549
    -40.83620     17.32981     -4.35358        -0.004106      0.002619      0.002530
    -14.95335      8.91392     -4.37373        -0.000320      0.008903     -0.005202
    -35.19112      9.06741      4.44304        -0.000651     -0.008469      0.003312
    -10.55004      0.66535      5.12686        -0.001261     -0.005703      0.012640
    -39.59447     17.31592     -5.05751        -0.000395      0.006862     -0.013693
    -17.95296      0.64991      0.74635        -0.010455     -0.004194      0.012270
    -32.19159     17.33146     -0.67706         0.009266      0.002528     -0.013053
    -14.94781      8.91745      4.40703         0.000450      0.005832      0.002744
    -35.19668      9.06400     -4.33774        -0.001921     -0.006250     -0.001719
     -7.54175      8.94796      0.00219         0.002022      0.004605      0.000029
    -42.60282      9.03344      0.06707        -0.000915     -0.006793     -0.002315
     -9.31505      0.64767     -4.38701         0.010589     -0.004370     -0.001274
    -40.82953     17.33367      4.45626        -0.010577      0.005145      0.001937
     -6.72158      7.77933      0.00260         0.020966      0.007489     -0.000340
    -43.42297     10.20206      0.06648        -0.021231     -0.007375      0.001830
    -15.36706      7.75046      5.11567        -0.011211     -0.000636      0.015960
    -34.77750     10.23100     -5.04636         0.012805     -0.000624     -0.017808
    -17.95607      0.64828     -0.68155        -0.018084     -0.012488     -0.009897
    -32.18846     17.33299      0.75081         0.020165      0.015014      0.009742
    -10.55715      0.66003     -5.09064        -0.005754     -0.002070     -0.002357
    -39.58743     17.32132      5.15991         0.005834      0.002124      0.002000
    -14.07680      5.31441     -2.62500        -0.004633      0.003610      0.004818
    -36.06772     12.66687      2.69429         0.004391     -0.003053     -0.005585
    -10.42808      2.76139      1.61287        -0.002721     -0.001306     -0.003198
    -39.71647     15.21989     -1.54354         0.001880      0.002185      0.003352
    -13.42819      7.11469     -1.52994        -0.000629     -0.000977      0.009161
    -36.71634     10.86661      1.59919         0.000917      0.000517     -0.008534
    -12.35187      2.78652      2.70152        -0.005857      0.004344     -0.006443
    -37.79266     15.19477     -2.63215         0.005194     -0.004016      0.007312
    -14.98433      2.81111      1.12413         0.014043      0.006871      0.000335
    -35.16030     15.17027     -1.05484        -0.012325     -0.006029      0.000427
    -13.42515      7.11674      1.56198         0.002993     -0.000405     -0.006218
    -36.71947     10.86463     -1.49271        -0.003009     -0.000075      0.006340
    -10.77148      7.15557      0.01137        -0.020224     -0.005766     -0.000559
    -39.37308     10.82581      0.05797         0.021196      0.006170      0.000107
    -10.43258      2.76025     -1.57900        -0.002986     -0.001514      0.003764
    -39.71200     15.22110      1.64830         0.003147      0.001012     -0.004219
     -9.49362      5.35144      0.01162        -0.013365     -0.004916      0.001776
    -40.65091     12.62995      0.05765         0.012133      0.003919     -0.001612
    -14.07083      5.31748      2.66032        -0.001239      0.004196     -0.006601
    -36.07373     12.66390     -2.59099         0.001469     -0.004413      0.006682
    -14.98897      2.80852     -1.07983         0.015134      0.010636      0.000165
    -35.15557     15.17285      1.14913        -0.015276     -0.010852     -0.000175
    -12.35821      2.78297     -2.66479        -0.007326      0.003486      0.005995
    -37.78638     15.19834      2.73411         0.007465     -0.003737     -0.006177
    -13.45879      5.77728     -1.53315        -0.003098     -0.001585      0.008290
    -36.68571     12.20402      1.60242         0.002752      0.001449     -0.008477
    -11.68996      3.21217      1.61621         0.000354      0.000045     -0.012367
    -38.45458     14.76914     -1.54681        -0.001181      0.000419      0.010895
    -14.37186      3.25329      0.02043         0.008133      0.011515      0.001452
    -35.77272     14.72811      0.04889        -0.008517     -0.011714     -0.001899
    -13.45496      5.77918      1.56685        -0.001953      0.001424     -0.009015
    -36.68961     12.20217     -1.49753         0.001949     -0.000539      0.008722
    -10.75033      5.81480      0.01305        -0.013013     -0.006158      0.002033
    -39.39421     12.16659      0.05624         0.012569      0.005797     -0.001655
    -11.69420      3.21125     -1.58158        -0.004948     -0.006079      0.009113
    -38.45039     14.77007      1.65090         0.005154      0.005746     -0.009653
    -15.28341      2.65443     -4.58697         0.002290      0.003718      0.014805
    -34.86117     15.32690      4.65630        -0.002514     -0.003869     -0.015179
    -12.56152     10.16108      0.01281        -0.008569     -0.009245      0.000494
    -37.58300      7.82027      0.05653         0.008536      0.009267     -0.000530
    -15.27431      2.65948      4.62979         0.007813      0.007556     -0.019555
    -34.87032     15.32187     -4.56049        -0.007762     -0.007524      0.019540
    -34.10579     10.12662      6.35436        -0.005413     -0.006675      0.001375
    -16.03870      7.85471     -6.28505         0.005234      0.007176     -0.001863
    -39.45759     17.99280     -6.25070         0.003235     -0.001063     -0.005029
    -10.68697     -0.01150      6.32003        -0.002056      0.000107      0.005653
    -31.23497     18.02875     -1.38356        -0.005565     -0.003392     -0.012239
    -18.90959     -0.04741      1.45282         0.005450      0.003191      0.012513
    -16.03034      7.85847      6.31984         0.002599      0.006381      0.006850
    -34.11411     10.12298     -6.25051        -0.002798     -0.006173     -0.006529
    -43.17200      7.77736      0.07037         0.015690      0.014123      0.000340
     -6.97256     10.20400     -0.00133        -0.015427     -0.012654     -0.000070
    -39.45049     17.99791      6.35333        -0.000692     -0.005418     -0.002723
    -10.69407     -0.01649     -6.28411         0.000738      0.005165      0.002766
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.000024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1179.34637659 eV

  energy  without entropy=    -1179.34637659  energy(sigma->0) =    -1179.34637659
 


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


    POTLOK:  cpu time    1.2521: real time    1.2536


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


 stress matrix after NEB project (eV)
     -0.08194      0.23579     -0.01326
      0.23579      0.20541     -0.00650
     -0.01326     -0.00650     -0.12070
  FORCES: max atom, RMS     0.026962    0.013768
  FORCE total and by dimension    0.174153    0.021743
  Stress total and by dimension    0.418449    0.235785
 writing wavefunctions
     LOOP+:  cpu time  133.5752: real time  133.7882
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.379   0.384   9.869  10.632
  2        0.379   0.384   9.869  10.632
  3        0.393   0.499   7.159   8.051
  4        0.393   0.499   7.159   8.051
  5        0.391   0.496   7.158   8.045
  6        0.391   0.496   7.158   8.045
  7        0.393   0.500   7.160   8.053
  8        0.393   0.500   7.160   8.053
  9        0.370   0.374   9.297  10.040
 10        0.370   0.374   9.297  10.040
 11        0.627   0.048   0.000   0.675
 12        0.627   0.048   0.000   0.675
 13        0.634   0.047   0.000   0.681
 14        0.634   0.047   0.000   0.681
 15        0.628   0.048   0.000   0.675
 16        0.628   0.048   0.000   0.675
 17        0.628   0.048   0.000   0.676
 18        0.628   0.048   0.000   0.676
 19        0.628   0.048   0.000   0.675
 20        0.628   0.048   0.000   0.675
 21        0.628   0.048   0.000   0.676
 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        0.634   0.047   0.000   0.681
 27        0.634   0.047   0.000   0.681
 28        0.634   0.047   0.000   0.681
 29        0.627   0.048   0.000   0.675
 30        0.627   0.048   0.000   0.675
 31        0.628   0.048   0.000   0.676
 32        0.628   0.048   0.000   0.676
 33        0.628   0.048   0.000   0.676
 34        0.628   0.048   0.000   0.676
 35        0.867   1.800   0.000   2.668
 36        0.867   1.800   0.000   2.668
 37        0.868   1.807   0.000   2.675
 38        0.868   1.807   0.000   2.675
 39        0.867   1.800   0.000   2.667
 40        0.867   1.800   0.000   2.667
 41        0.867   1.802   0.000   2.669
 42        0.867   1.802   0.000   2.669
 43        0.868   1.801   0.000   2.669
 44        0.868   1.801   0.000   2.669
 45        0.867   1.799   0.000   2.667
 46        0.867   1.799   0.000   2.667
 47        0.867   1.801   0.000   2.668
 48        0.867   1.801   0.000   2.668
 49        0.868   1.807   0.000   2.675
 50        0.868   1.807   0.000   2.675
 51        0.869   1.807   0.000   2.676
 52        0.869   1.807   0.000   2.676
 53        0.868   1.801   0.000   2.668
 54        0.868   1.801   0.000   2.668
 55        0.868   1.801   0.000   2.669
 56        0.868   1.801   0.000   2.669
 57        0.867   1.801   0.000   2.668
 58        0.867   1.801   0.000   2.668
 59        0.863   1.799   0.000   2.661
 60        0.863   1.798   0.000   2.661
 61        0.862   1.802   0.000   2.664
 62        0.862   1.802   0.000   2.664
 63        0.863   1.798   0.000   2.661
 64        0.863   1.798   0.000   2.661
 65        0.863   1.799   0.000   2.661
 66        0.863   1.799   0.000   2.661
 67        0.863   1.799   0.000   2.662
 68        0.863   1.799   0.000   2.662
 69        0.863   1.798   0.000   2.661
 70        0.863   1.798   0.000   2.661
 71        0.863   1.798   0.000   2.660
 72        0.863   1.798   0.000   2.660
 73        0.862   1.802   0.000   2.664
 74        0.862   1.802   0.000   2.664
 75        0.862   1.802   0.000   2.665
 76        0.862   1.802   0.000   2.665
 77        0.863   1.799   0.000   2.661
 78        0.863   1.799   0.000   2.661
 79        0.863   1.799   0.000   2.662
 80        0.863   1.799   0.000   2.662
 81        0.863   1.798   0.000   2.661
 82        0.863   1.798   0.000   2.661
 83        0.851   1.736   0.000   2.588
 84        0.851   1.736   0.000   2.588
 85        0.852   1.740   0.000   2.592
 86        0.852   1.740   0.000   2.592
 87        0.851   1.736   0.000   2.587
 88        0.851   1.736   0.000   2.587
 89        0.852   1.738   0.000   2.590
 90        0.852   1.738   0.000   2.590
 91        0.852   1.737   0.000   2.589
 92        0.852   1.737   0.000   2.589
 93        0.851   1.736   0.000   2.588
 94        0.851   1.736   0.000   2.588
 95        0.851   1.738   0.000   2.589
 96        0.851   1.738   0.000   2.589
 97        0.852   1.740   0.000   2.591
 98        0.852   1.740   0.000   2.591
 99        0.852   1.740   0.000   2.591
100        0.852   1.740   0.000   2.591
101        0.851   1.736   0.000   2.588
102        0.851   1.736   0.000   2.588
103        0.852   1.737   0.000   2.589
104        0.852   1.737   0.000   2.589
105        0.851   1.738   0.000   2.590
106        0.851   1.738   0.000   2.590
107        1.243   2.627   0.000   3.870
108        1.243   2.627   0.000   3.870
109        1.244   2.617   0.000   3.860
110        1.244   2.617   0.000   3.860
111        1.242   2.625   0.000   3.868
112        1.242   2.625   0.000   3.868
113        1.242   2.629   0.000   3.871
114        1.242   2.629   0.000   3.871
115        1.243   2.627   0.000   3.870
116        1.243   2.627   0.000   3.870
117        1.242   2.625   0.000   3.867
118        1.242   2.625   0.000   3.867
119        1.242   2.627   0.000   3.870
120        1.242   2.627   0.000   3.870
121        1.244   2.617   0.000   3.861
122        1.244   2.617   0.000   3.861
123        1.244   2.618   0.000   3.862
124        1.244   2.618   0.000   3.861
125        1.243   2.628   0.000   3.870
126        1.243   2.628   0.000   3.870
127        1.243   2.627   0.000   3.869
128        1.243   2.627   0.000   3.869
129        1.242   2.628   0.000   3.871
130        1.242   2.628   0.000   3.871
131        1.256   2.555   0.000   3.811
132        1.256   2.555   0.000   3.811
133        1.256   2.549   0.000   3.805
134        1.256   2.549   0.000   3.805
135        1.256   2.554   0.000   3.810
136        1.256   2.554   0.000   3.810
137        1.256   2.555   0.000   3.811
138        1.256   2.555   0.000   3.811
139        1.256   2.549   0.000   3.805
140        1.256   2.549   0.000   3.805
141        1.256   2.549   0.000   3.805
142        1.256   2.549   0.000   3.805
143        1.596   3.520   0.000   5.116
144        1.596   3.520   0.000   5.116
145        1.596   3.520   0.000   5.116
146        1.596   3.520   0.000   5.116
147        1.596   3.520   0.000   5.116
148        1.596   3.520   0.000   5.116
149        1.560   3.585   0.000   5.146
150        1.560   3.585   0.000   5.146
151        1.560   3.587   0.000   5.148
152        1.560   3.587   0.000   5.148
153        1.560   3.586   0.000   5.146
154        1.560   3.586   0.000   5.146
155        1.560   3.585   0.000   5.146
156        1.560   3.585   0.000   5.146
157        1.560   3.587   0.000   5.147
158        1.560   3.587   0.000   5.147
159        1.560   3.587   0.000   5.147
160        1.560   3.587   0.000   5.147
------------------------------------------------
tot      154.113 291.564  81.287 526.964
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.001   0.001   0.001
  2       -0.000   0.001   0.001   0.001
  3        0.013   0.074   2.340   2.427
  4        0.013   0.074   2.340   2.427
  5        0.013   0.074   2.342   2.428
  6        0.013   0.074   2.342   2.428
  7        0.013   0.075   2.339   2.427
  8        0.013   0.075   2.339   2.427
  9        0.001   0.001   0.015   0.017
 10        0.001   0.001   0.015   0.017
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.002   0.006   0.000   0.007
 36        0.002   0.006   0.000   0.007
 37        0.001   0.002   0.000   0.002
 38        0.001   0.002   0.000   0.002
 39        0.002   0.006   0.000   0.008
 40        0.002   0.006   0.000   0.008
 41        0.001   0.004   0.000   0.005
 42        0.001   0.004   0.000   0.005
 43        0.002   0.006   0.000   0.008
 44        0.002   0.006   0.000   0.008
 45        0.002   0.006   0.000   0.008
 46        0.002   0.006   0.000   0.008
 47        0.001   0.004   0.000   0.005
 48        0.001   0.004   0.000   0.005
 49        0.001   0.002   0.000   0.002
 50        0.001   0.002   0.000   0.002
 51        0.001   0.002   0.000   0.002
 52        0.001   0.002   0.000   0.002
 53        0.002   0.006   0.000   0.007
 54        0.002   0.006   0.000   0.007
 55        0.002   0.006   0.000   0.008
 56        0.002   0.006   0.000   0.008
 57        0.001   0.004   0.000   0.005
 58        0.001   0.004   0.000   0.005
 59        0.000   0.001   0.000   0.001
 60        0.000   0.001   0.000   0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65       -0.000   0.001   0.000   0.001
 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   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.001   0.000   0.001
 78        0.000   0.001   0.000   0.001
 79        0.000   0.001   0.000   0.001
 80        0.000   0.001   0.000   0.001
 81       -0.000   0.001   0.000   0.001
 82       -0.000   0.001   0.000   0.001
 83       -0.000   0.000   0.000   0.000
 84       -0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000   0.000   0.000   0.000
 92       -0.000   0.000   0.000   0.000
 93       -0.000   0.000   0.000   0.000
 94       -0.000   0.000   0.000   0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101       -0.000   0.000   0.000   0.000
102       -0.000   0.000   0.000   0.000
103       -0.000   0.000   0.000   0.000
104       -0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.012   0.043   0.000   0.056
108        0.012   0.043   0.000   0.056
109        0.001   0.008   0.000   0.008
110        0.001   0.008   0.000   0.008
111        0.012   0.043   0.000   0.055
112        0.012   0.043   0.000   0.055
113        0.012   0.039   0.000   0.051
114        0.012   0.039   0.000   0.051
115        0.012   0.043   0.000   0.056
116        0.012   0.043   0.000   0.056
117        0.012   0.043   0.000   0.055
118        0.012   0.043   0.000   0.055
119        0.012   0.039   0.000   0.051
120        0.012   0.039   0.000   0.051
121        0.001   0.008   0.000   0.008
122        0.001   0.008   0.000   0.008
123        0.001   0.008   0.000   0.008
124        0.001   0.008   0.000   0.008
125        0.012   0.043   0.000   0.056
126        0.012   0.043   0.000   0.056
127        0.012   0.043   0.000   0.055
128        0.012   0.043   0.000   0.055
129        0.012   0.039   0.000   0.051
130        0.012   0.039   0.000   0.051
131        0.005  -0.008   0.000  -0.003
132        0.005  -0.008   0.000  -0.003
133        0.002  -0.004   0.000  -0.001
134        0.002  -0.004   0.000  -0.001
135        0.005  -0.008   0.000  -0.003
136        0.005  -0.008   0.000  -0.003
137        0.005  -0.008   0.000  -0.003
138        0.005  -0.008   0.000  -0.003
139        0.002  -0.004   0.000  -0.001
140        0.002  -0.004   0.000  -0.001
141        0.002  -0.004   0.000  -0.001
142        0.002  -0.004   0.000  -0.001
143        0.003   0.138   0.000   0.142
144        0.003   0.138   0.000   0.142
145        0.003   0.139   0.000   0.142
146        0.003   0.139   0.000   0.142
147        0.003   0.138   0.000   0.141
148        0.003   0.138   0.000   0.141
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.407   2.127  14.076  16.611
 

 total amount of memory used by VASP on root node   234780. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38382. kBytes
   fftplans  :      24601. kBytes
   grid      :      96579. kBytes
   one-center:        248. kBytes
   wavefun   :      44970. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      303.417
                            User time (sec):      300.001
                          System time (sec):        3.416
                         Elapsed time (sec):      305.704
  
                   Maximum memory used (kb):      396992.
                   Average memory used (kb):           0.
  
                          Minor page faults:       136095
                          Major page faults:            9
                 Voluntary context switches:         7652
