 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.09  20:55:23
 running on   40 total cores
 distrk:  each k-point on   40 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Co 02Aug2007                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Co 02Aug2007                  :
 energy of atom  2       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  3       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  8       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Co Cu  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Zn Co Cu  H  C  N Cl  O                 
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.249  0.250  0.249- 131 2.22 135 2.22 137 2.22 141 2.23 139 2.23 133 2.23
   2  0.750  0.750  0.750- 142 2.17 134 2.17 140 2.18 132 2.22 138 2.22 136 2.22
   3  0.187  0.442  0.188- 129 1.97 127 1.98 107 1.98 143 2.16
   4  0.813  0.559  0.812- 128 1.97 108 1.97 130 1.98 144 2.16
   5  0.443  0.187  0.187- 119 1.97 111 1.98 117 1.98 145 2.17
   6  0.558  0.812  0.812- 112 1.98 118 1.98 120 1.98 146 2.16
   7  0.187  0.188  0.441- 113 1.97 115 1.97 125 1.97 147 2.17
   8  0.812  0.811  0.559- 116 1.97 126 1.97 114 1.98 148 2.16
   9  0.189  0.190  0.190- 109 1.95 121 1.95 123 1.95
  10  0.818  0.818  0.818- 161 1.75 110 2.04 124 2.04 122 2.04
  11  0.311  0.538  0.077-  59 1.09
  12  0.689  0.461  0.923-  60 1.09
  13  0.070  0.071  0.315-  61 1.09
  14  0.926  0.926  0.691-  62 1.09
  15  0.539  0.311  0.076-  63 1.09
  16  0.460  0.687  0.925-  64 1.09
  17  0.076  0.076  0.540-  65 1.09
  18  0.922  0.921  0.465-  66 1.09
  19  0.077  0.311  0.538-  67 1.09
  20  0.924  0.687  0.461-  68 1.09
  21  0.539  0.076  0.311-  69 1.09
  22  0.460  0.925  0.687-  70 1.09
  23  0.542  0.075  0.075-  71 1.09
  24  0.463  0.922  0.922-  72 1.09
  25  0.071  0.315  0.071-  73 1.09
  26  0.926  0.691  0.926-  74 1.09
  27  0.314  0.071  0.071-  75 1.09
  28  0.692  0.925  0.925-  76 1.09
  29  0.311  0.078  0.537-  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  0.541  0.076-  81 1.09
  34  0.921  0.464  0.922-  82 1.09
  35  0.355  0.418  0.116- 107 1.37  59 1.40  39 1.42
  36  0.645  0.582  0.884- 108 1.37  60 1.40  40 1.42
  37  0.111  0.112  0.357- 109 1.37  61 1.41  41 1.42
  38  0.886  0.885  0.648- 110 1.37  62 1.41  42 1.42
  39  0.418  0.354  0.116- 111 1.37  63 1.41  35 1.42
  40  0.581  0.645  0.885- 112 1.37  64 1.40  36 1.42
  41  0.113  0.113  0.420- 113 1.37  65 1.41  37 1.42
  42  0.885  0.884  0.585- 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  0.644  0.582- 116 1.37  68 1.40  56 1.42
  45  0.418  0.116  0.354- 117 1.37  69 1.41  53 1.42
  46  0.581  0.885  0.645- 118 1.37  70 1.41  54 1.42
  47  0.421  0.113  0.113- 119 1.37  71 1.41  51 1.42
  48  0.584  0.885  0.885- 120 1.37  72 1.40  52 1.42
  49  0.111  0.357  0.112- 121 1.36  73 1.41  57 1.42
  50  0.886  0.648  0.885- 122 1.37  74 1.41  58 1.42
  51  0.357  0.112  0.112- 123 1.36  75 1.41  47 1.42
  52  0.648  0.886  0.885- 124 1.37  76 1.41  48 1.42
  53  0.355  0.116  0.417- 125 1.37  77 1.40  45 1.42
  54  0.645  0.885  0.582- 126 1.37  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  0.581  0.645- 128 1.37  80 1.40  44 1.42
  57  0.113  0.421  0.113- 129 1.37  81 1.41  49 1.42
  58  0.885  0.584  0.885- 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  0.510  0.923-  12 1.09  84 1.38  36 1.40
  61  0.072  0.073  0.363-  13 1.09  85 1.38  37 1.41
  62  0.925  0.924  0.643-  14 1.09  86 1.38  38 1.41
  63  0.490  0.359  0.077-  15 1.09  87 1.38  39 1.41
  64  0.510  0.639  0.924-  16 1.09  88 1.38  40 1.40
  65  0.075  0.076  0.491-  17 1.09  89 1.38  41 1.41
  66  0.922  0.922  0.514-  18 1.09  90 1.38  42 1.40
  67  0.077  0.360  0.489-  19 1.09  91 1.38  43 1.40
  68  0.923  0.639  0.511-  20 1.09  92 1.38  44 1.40
  69  0.490  0.077  0.360-  21 1.09  93 1.38  45 1.41
  70  0.509  0.924  0.640-  22 1.09  94 1.38  46 1.41
  71  0.492  0.075  0.075-  23 1.09  95 1.38  47 1.41
  72  0.513  0.923  0.922-  24 1.09  96 1.38  48 1.40
  73  0.072  0.363  0.073-  25 1.09  97 1.38  49 1.41
  74  0.924  0.643  0.924-  26 1.09  98 1.38  50 1.41
  75  0.362  0.073  0.073-  27 1.09  99 1.38  51 1.41
  76  0.643  0.924  0.924-  28 1.09 100 1.38  52 1.41
  77  0.359  0.078  0.488-  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  0.077  0.489  0.360-  31 1.09 103 1.38  55 1.40
  80  0.923  0.510  0.640-  32 1.09 104 1.38  56 1.40
  81  0.075  0.492  0.075-  33 1.09 105 1.38  57 1.41
  82  0.922  0.513  0.922-  34 1.09 106 1.38  58 1.40
  83  0.430  0.493  0.039- 150 1.38  59 1.38  87 1.43
  84  0.570  0.505  0.962- 149 1.38  60 1.38  88 1.43
  85  0.036  0.036  0.433- 151 1.38  61 1.38  89 1.43
  86  0.961  0.961  0.573- 152 1.38  62 1.38  90 1.43
  87  0.494  0.430  0.039- 149 1.38  63 1.38  83 1.43
  88  0.506  0.569  0.962- 150 1.38  64 1.38  84 1.43
  89  0.037  0.037  0.497- 152 1.38  65 1.38  85 1.43
  90  0.960  0.960  0.509- 151 1.38  66 1.38  86 1.43
  91  0.039  0.430  0.494- 154 1.38  67 1.38 103 1.43
  92  0.962  0.569  0.506- 153 1.38  68 1.38 104 1.43
  93  0.494  0.039  0.430- 156 1.38  69 1.38 101 1.43
  94  0.505  0.962  0.569- 155 1.38  70 1.38 102 1.43
  95  0.497  0.037  0.037- 158 1.38  71 1.38  99 1.43
  96  0.508  0.960  0.960- 157 1.38  72 1.38 100 1.43
  97  0.036  0.433  0.036- 159 1.38  73 1.38 105 1.43
  98  0.961  0.573  0.961- 160 1.38  74 1.38 106 1.43
  99  0.433  0.036  0.036- 157 1.38  75 1.38  95 1.43
 100  0.573  0.961  0.961- 158 1.38  76 1.38  96 1.43
 101  0.430  0.039  0.493- 155 1.38  77 1.38  93 1.43
 102  0.570  0.962  0.506- 156 1.38  78 1.38  94 1.43
 103  0.039  0.494  0.430- 153 1.38  79 1.38  91 1.43
 104  0.962  0.505  0.570- 154 1.38  80 1.38  92 1.43
 105  0.037  0.497  0.037- 160 1.38  81 1.38  97 1.43
 106  0.960  0.509  0.960- 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  0.704  0.606  0.842- 132 1.34  36 1.37   4 1.97
 109  0.152  0.153  0.297- 133 1.34  37 1.37   9 1.95
 110  0.844  0.843  0.707- 134 1.33  38 1.37  10 2.04
 111  0.394  0.295  0.157- 131 1.34  39 1.37   5 1.98
 112  0.605  0.704  0.842- 132 1.34  40 1.37   6 1.98
 113  0.155  0.156  0.396- 133 1.34  41 1.37   7 1.97
 114  0.843  0.842  0.608- 134 1.34  42 1.36   8 1.98
 115  0.157  0.296  0.393- 135 1.34  43 1.37   7 1.97
 116  0.843  0.704  0.606- 136 1.34  44 1.37   8 1.97
 117  0.394  0.158  0.295- 137 1.34  45 1.37   5 1.98
 118  0.605  0.843  0.704- 138 1.34  46 1.37   6 1.98
 119  0.397  0.155  0.155- 139 1.34  47 1.37   5 1.97
 120  0.607  0.843  0.843- 140 1.34  48 1.37   6 1.98
 121  0.153  0.297  0.153- 141 1.34  49 1.36   9 1.95
 122  0.844  0.707  0.844- 142 1.33  50 1.37  10 2.04
 123  0.297  0.153  0.153- 139 1.34  51 1.36   9 1.95
 124  0.707  0.844  0.844- 140 1.33  52 1.37  10 2.04
 125  0.295  0.158  0.393- 137 1.34  53 1.37   7 1.97
 126  0.704  0.842  0.606- 138 1.34  54 1.37   8 1.97
 127  0.157  0.394  0.295- 135 1.34  55 1.37   3 1.98
 128  0.843  0.605  0.704- 136 1.34  56 1.37   4 1.97
 129  0.155  0.396  0.155- 141 1.34  57 1.37   3 1.97
 130  0.843  0.608  0.842- 142 1.34  58 1.36   4 1.98
 131  0.320  0.320  0.182- 107 1.34 111 1.34   1 2.22
 132  0.679  0.679  0.818- 108 1.34 112 1.34   2 2.22
 133  0.178  0.179  0.322- 113 1.34 109 1.34   1 2.23
 134  0.820  0.819  0.682- 110 1.33 114 1.34   2 2.17
 135  0.181  0.321  0.320- 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 2.22
 138  0.679  0.818  0.679- 126 1.34 118 1.34   2 2.22
 139  0.323  0.178  0.178- 123 1.34 119 1.34   1 2.23
 140  0.681  0.819  0.819- 124 1.33 120 1.34   2 2.18
 141  0.178  0.323  0.179- 121 1.34 129 1.34   1 2.23
 142  0.820  0.682  0.819- 122 1.33 130 1.34   2 2.17
 143  0.149  0.561  0.150-   3 2.16
 144  0.853  0.440  0.850-   4 2.16
 145  0.562  0.149  0.150-   5 2.17
 146  0.439  0.851  0.852-   6 2.16
 147  0.149  0.150  0.560-   7 2.17
 148  0.852  0.850  0.441-   8 2.16
 149  0.564  0.436  0.000-  84 1.38  87 1.38
 150  0.436  0.563  0.001-  88 1.38  83 1.38
 151  0.997  0.997  0.440-  85 1.38  90 1.38
 152  1.000  1.000  0.566-  86 1.38  89 1.38
 153  0.001  0.563  0.437-  92 1.38 103 1.38
 154  0.001  0.436  0.563- 104 1.38  91 1.38
 155  0.436  0.001  0.563-  94 1.38 101 1.38
 156  0.564  0.000  0.436- 102 1.38  93 1.38
 157  0.439  0.998  0.998-  96 1.38  99 1.38
 158  0.567  0.999  1.000- 100 1.38  95 1.38
 159  0.997  0.439  0.998-  97 1.38 106 1.38
 160  0.000  0.566  0.999-  98 1.38 105 1.38
 161  0.852  0.849  0.851-  10 1.75
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    161
   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  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.77, 12.71, 12.70 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.53, 25.43, 25.40 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   163 NGY =  163 NGZ =  164
 SYSTEM =  unknown system                          
 POSCAR =  Zn Co Cu  H  C  N Cl  O                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  40.68 40.85 40.89*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.109E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39 58.93 63.55  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  12.00  9.00 11.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     712.0000    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 =  0.48E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.66       321.62
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.741154  1.400578  7.473812  0.549310
  Thomas-Fermi vector in A             =   1.835727
 
 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          164
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    21.877900000 21.968000000 21.992900000     0.055212685  0.054930692  0.054844705


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.24922508  0.24977824  0.24916399
   0.74984833  0.74974294  0.74983057
   0.18694564  0.44226778  0.18765193
   0.81251339  0.55875522  0.81156523
   0.44278677  0.18727515  0.18718157
   0.55806232  0.81219275  0.81210272
   0.18706882  0.18802355  0.44143834
   0.81226925  0.81144577  0.55930587
   0.18925402  0.19015205  0.19016053
   0.81835120  0.81756070  0.81750467
   0.31110350  0.53803581  0.07698124
   0.68887736  0.46128043  0.92333850
   0.07049169  0.07064960  0.31547907
   0.92604795  0.92589695  0.69084610
   0.53944017  0.31114122  0.07622424
   0.45992049  0.68749403  0.92470359
   0.07578119  0.07648538  0.54035980
   0.92196587  0.92113550  0.46457579
   0.07674540  0.31126663  0.53774054
   0.92409923  0.68743978  0.46143069
   0.53942012  0.07597227  0.31149814
   0.45969813  0.92489627  0.68748281
   0.54188374  0.07546213  0.07546079
   0.46291572  0.92241343  0.92233124
   0.07058374  0.31505173  0.07119157
   0.92604700  0.69079691  0.92575124
   0.31435400  0.07132506  0.07144206
   0.69184370  0.92537630  0.92520677
   0.31062733  0.07762007  0.53735248
   0.68852762  0.92318287  0.46170870
   0.07619927  0.53861658  0.31204730
   0.92372460  0.46077592  0.68775985
   0.07552011  0.54099267  0.07580172
   0.92137610  0.46403993  0.92200998
   0.35470236  0.41770073  0.11571071
   0.64483346  0.58154990  0.88439896
   0.11130151  0.11203274  0.35698062
   0.88584121  0.88511073  0.64825008
   0.41848847  0.35429489  0.11550152
   0.58095100  0.64488186  0.88468228
   0.11254387  0.11339400  0.42020259
   0.88501455  0.88411897  0.58463595
   0.11541163  0.35479104  0.41764782
   0.88464367  0.64447321  0.58158178
   0.41846877  0.11565954  0.35411487
   0.58066566  0.88487830  0.64497328
   0.42086812  0.11292229  0.11281129
   0.58385696  0.88493052  0.88463107
   0.11135193  0.35712005  0.11205026
   0.88555135  0.64808163  0.88533462
   0.35696808  0.11195382  0.11187027
   0.64814410  0.88552466  0.88518150
   0.35461758  0.11603792  0.41728727
   0.64454467  0.88450550  0.58177713
   0.11531976  0.41822110  0.35450910
   0.88462318  0.58110105  0.64480633
   0.11252175  0.42056416  0.11318938
   0.88466604  0.58432521  0.88454729
   0.35963735  0.48882600  0.07728135
   0.64018876  0.51032285  0.92311735
   0.07244797  0.07277893  0.36294680
   0.92459724  0.92425646  0.64282152
   0.48993460  0.35940299  0.07682038
   0.50965766  0.63948930  0.92379685
   0.07514895  0.07577810  0.49146093
   0.92243731  0.92172167  0.51361648
   0.07701818  0.35966126  0.48883450
   0.92348732  0.63931386  0.51055758
   0.48982719  0.07676593  0.35953846
   0.50934204  0.92402233  0.63950728
   0.49239595  0.07512770  0.07513121
   0.51257040  0.92262176  0.92245141
   0.07248152  0.36275776  0.07303151
   0.92442219  0.64273195  0.92426880
   0.36241958  0.07304943  0.07311793
   0.64322697  0.92419836  0.92396613
   0.35934341  0.07766281  0.48842983
   0.63983053  0.92311287  0.51064426
   0.07681334  0.48927482  0.35996676
   0.92334283  0.50993392  0.63963984
   0.07506388  0.49179895  0.07541910
   0.92199288  0.51320479  0.92231544
   0.43004698  0.49338929  0.03916744
   0.56991382  0.50541453  0.96158263
   0.03581252  0.03594059  0.43307054
   0.96142817  0.96123364  0.57270789
   0.49434098  0.42956168  0.03893559
   0.50555449  0.56922375  0.96184644
   0.03708372  0.03738121  0.49665505
   0.96030627  0.95992267  0.50893617
   0.03902614  0.42973312  0.49373645
   0.96174403  0.56916069  0.50591063
   0.49404824  0.03893326  0.42970531
   0.50510551  0.96203367  0.56933582
   0.49709428  0.03705393  0.03715319
   0.50838459  0.96038673  0.96034797
   0.03577367  0.43287379  0.03605973
   0.96131841  0.57254318  0.96119818
   0.43279107  0.03607271  0.03619978
   0.57287128  0.96122794  0.96116589
   0.42967586  0.03937911  0.49330417
   0.56950861  0.96158611  0.50571152
   0.03901572  0.49363233  0.43013332
   0.96167453  0.50527754  0.56957771
   0.03709076  0.49667555  0.03715752
   0.96005534  0.50859623  0.96024819
   0.29515294  0.39362865  0.15764513
   0.70424488  0.60581195  0.84198741
   0.15242125  0.15342778  0.29726750
   0.84434974  0.84341864  0.70735901
   0.39431839  0.29500873  0.15734107
   0.60497611  0.70425787  0.84241869
   0.15452115  0.15568505  0.39576097
   0.84315462  0.84198438  0.60833535
   0.15722333  0.29554887  0.39330471
   0.84254199  0.70379324  0.60580908
   0.39440204  0.15755949  0.29477298
   0.60475997  0.84262155  0.70430244
   0.39663145  0.15506593  0.15477598
   0.60737254  0.84299467  0.84271630
   0.15255633  0.29745657  0.15342947
   0.84415521  0.70724007  0.84354131
   0.29710614  0.15337217  0.15311771
   0.70740882  0.84387292  0.84350599
   0.29515688  0.15809685  0.39304426
   0.70398130  0.84210218  0.60605844
   0.15708104  0.39415452  0.29512790
   0.84253976  0.60536426  0.70405660
   0.15453323  0.39629223  0.15537799
   0.84292005  0.60802470  0.84231720
   0.32047514  0.32018079  0.18164273
   0.67879108  0.67921897  0.81779791
   0.17759083  0.17882226  0.32223109
   0.81978118  0.81861835  0.68171472
   0.18128036  0.32068311  0.31997880
   0.81824930  0.67878684  0.67910511
   0.32054516  0.18205281  0.31972272
   0.67858402  0.81795088  0.67934663
   0.32257880  0.17846076  0.17806073
   0.68127646  0.81940584  0.81910475
   0.17770395  0.32263383  0.17861242
   0.81961720  0.68152310  0.81879638
   0.14910112  0.56116766  0.15010103
   0.85271487  0.43998236  0.85008838
   0.56231096  0.14930961  0.14952272
   0.43867271  0.85075782  0.85168473
   0.14937844  0.15040112  0.56017826
   0.85188020  0.84986289  0.44069392
   0.56391329  0.43606504  0.00022991
   0.43613201  0.56273771  0.00074733
   0.99746895  0.99721472  0.43962518
   0.99986701  0.99999081  0.56604990
   0.00066650  0.56290422  0.43671744
   0.00051851  0.43602952  0.56305835
   0.43568008  0.00101629  0.56265485
   0.56354431  0.00006111  0.43642602
   0.43883600  0.99770936  0.99791565
   0.56672368  0.99949748  0.99967007
   0.99734637  0.43922690  0.99754949
   0.00005036  0.56607374  0.99949331
   0.85190221  0.84938834  0.85050375
 
 position of ions in cartesian coordinates  (Angst):
  10.74573492  6.35507999  4.54308198
  32.31388526 19.08764434 13.67188634
  10.77311278  9.67498962  3.42151408
  32.31324014 15.79800832 14.79751299
  13.65980709  4.76710429  3.41293786
  29.44116939 20.67639811 14.80731322
  10.77015439  6.36361393  8.04887812
  32.31326497 19.08900007 10.19799223
   8.17516667  4.84098000  3.46725410
  35.24999978 20.81326790 14.90580854
  13.33164912 10.82850458  1.40362218
  29.75970623 14.61852343 16.83550857
   5.63821475  3.32206323  5.75222471
  37.41216782 22.10905675 12.59640482
  15.91169548  6.45932072  1.38981944
  27.16531573 18.97839176 16.86039876
   8.20123574  4.83363967  9.85254272
  34.87222217 20.60949915  8.47075020
  10.68567883  9.33352010  9.80478503
  32.40592096 16.09463092  8.41340451
  15.91163301  3.39967726  5.67963936
  27.16312006 22.06887989 12.53508094
  13.45639963  1.92112093  1.37589935
  29.69827799 23.48246582 16.81714289
   5.64221075  6.50322645  1.29805736
  37.40934254 19.04844391 16.87950078
   8.39200299  1.81653508  1.30262466
  34.76868056 23.55735172 16.86957340
  13.31931593  4.83675313  9.79770932
  29.75639470 20.63104117  8.41847359
  10.69201667 12.30237557  5.68965222
  32.39346395 13.14292984 12.54013225
   8.19644130 10.87804236  1.38211552
  34.86147778 14.66333762 16.81128527
  13.41950813  8.75477102  2.10978820
  29.65918620 16.68968785 16.12551232
   7.41036052  4.37633993  6.50893502
  35.64794039 21.05945187 11.81973867
  14.14003163  7.53381434  2.10597391
  28.93655735 17.90968470 16.13067817
   8.12259885  4.79592373  7.66168026
  34.94455740 20.64453537 10.65984323
  10.71956807  9.42346465  7.61509835
  32.36130093 16.01578003 10.60415549
  14.13861922  4.42827190  6.45668294
  28.93411597 21.03459094 11.75999184
  11.60248868  2.87410650  2.05692220
  31.54661116 22.52686684 16.12974435
   7.41389686  7.56668274  2.04304604
  35.64144381 17.97529360 16.14257243
  10.18423249  2.84962180  2.03976428
  32.96522157 22.54172066 16.13978063
  13.41579259  4.82864071  7.60852441
  29.65735833 20.63418160 10.60771746
  10.72084729 10.25070461  6.46387107
  32.35908804 15.19018791 11.75694776
   8.12474278  8.79416203  2.06381608
  34.93724015 16.74399591 16.12821682
  13.87451363  9.88378747  1.40909408
  29.21251745 15.56051189 16.83147624
   6.20711167  3.65839052  6.61771813
  36.85361165 21.77866749 11.72075808
  15.34701960  7.39137870  1.40068917
  27.73449132 18.04934564 16.84386582
   7.66121389  4.51576124  8.96095489
  35.40894504 20.92593039  9.36492379
  10.68637373  9.96010597  8.91306647
  32.40300018 15.47458796  9.30914996
  15.34464293  3.71387485  6.55557290
  27.73106051 21.75354099 11.66032861
  12.36666652  1.91263723  1.36988999
  30.78810331 23.48722107 16.81933412
   6.20942881  7.43233365  1.33160551
  36.84808021 18.11465698 16.85247112
   9.47964955  1.86013260  1.33318128
  33.67939017 23.52697335 16.84695243
  13.86663778  4.53315396  8.90568802
  29.20933607 20.93419639  9.31073035
  10.69020972 11.65143198  6.56338225
  32.39627588 13.78909067 11.66274558
   7.66043453  9.92938651  1.37513907
  35.39987241 15.61095812 16.81685491
  15.05906144  9.73440172  0.71415170
  28.03098285 15.70544729 17.53282528
   5.75855768  3.38612507  7.89630549
  37.30802278 22.05366670 10.44235532
  15.78598082  8.50519092  0.70992429
  27.30277777 16.93450311 17.53763548
   6.47611462  3.80949114  9.05566086
  36.59312209 21.63162955  9.27958621
  10.65067721 11.33848886  9.00244513
  32.44632932 14.09622789  9.22442062
  15.77985038  3.42275082  7.83494610
  27.29736140 22.04807316 10.38087128
  11.66263231  0.94394370  0.67742522
  31.49920964 24.44946767 17.51031334
   5.75812891  8.55100662  0.65748788
  37.30227949 16.99432095 17.52581547
  10.23528892  0.91913654  0.66004146
  32.92764454 24.47073844 17.52522689
  15.05086095  3.82707124  8.99456324
  28.02673500 21.64356146  9.22079022
  10.65379002 12.17186331  7.84275013
  32.44231653 13.26356011 10.38528166
   6.47555329  9.78510842  0.67750429
  36.58606446 15.75834604 17.50849416
  12.30608760  8.55266498  2.87439108
  30.76654219 16.89247908 15.35220974
   8.11579849  4.80103697  5.42016776
  34.92480891 20.62528135 12.89748958
  13.42599371  6.65375115  2.86884703
  29.64387903 18.78883764 15.36007344
   9.23044038  5.45733312  7.21602884
  33.83307029 19.98151722 11.09196144
  10.74752021  8.13242566  7.17124304
  32.32660209 17.30759593 11.04589915
  13.42720910  4.86499100  5.37468438
  29.64220848 20.59092916 12.84175829
  11.96453588  3.94589388  2.82207697
  31.17152257 21.45938730 15.36549980
   8.12122863  6.67649702  2.79752565
  34.92016577 18.85318781 15.38054240
   9.75156972  3.90299455  2.79184118
  33.37780142 21.48119479 15.37989837
  12.30402815  5.48682107  7.16649431
  30.76534834 19.96961503 11.05044583
  10.74926525  9.41826752  5.38115585
  32.32431988 16.02559242 12.83727586
   9.23383711  8.58979352  2.83305355
  33.82744012 16.93709485 15.35822280
  12.33532005  7.28917013  3.31194658
  30.73196185 18.15399435 14.91115534
   9.20069887  5.44485332  5.87533648
  33.85214190 19.98865899 12.42990959
  10.76273291  8.15962936  5.83426979
  32.30727345 17.28266558 12.38232775
  12.33590995  5.49138678  5.82960044
  30.73084334 19.96108425 12.38673150
  10.83963711  4.54079892  3.24663492
  32.28764263 20.85871701 14.93498336
   9.20567074  7.31749995  3.25669402
  33.84798042 18.20452888 14.92936075
  10.80841987 11.72844973  2.73683716
  32.34115902 13.75304117 15.49991716
  15.47245543  3.80247855  2.72629269
  27.65822584 21.66452278 15.52902379
  10.80588767  6.37878026 10.21389870
  32.32933904 19.08991628  8.03530473
  16.96651762  8.38944131  0.00419207
  15.52047221 10.82929690  0.01362632
  37.06664587 21.91767982  8.01581824
  38.48959106 22.75775805 10.32095805
  10.61963444 13.54532557  7.96280049
  10.61033686 11.89096010 10.26641220
  15.51079778  3.52067085 10.25905505
  16.95911689  2.71683815  7.95748696
  30.77213365 25.40115908 18.19529624
  33.60762987 25.44647170 18.22728502
  37.06154114 14.65608675 18.18861998
  16.60931767 17.10816828 18.22406219
  36.67176170 21.63083137 15.50749079
 


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


 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   411634. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38532. kBytes
   fftplans  :      43765. kBytes
   grid      :     169209. kBytes
   one-center:        264. kBytes
   wavefun   :     129864. kBytes
 
     INWAV:  cpu time    5.5392: real time    5.5643
 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          802 (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    0.0084: real time    0.0084


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


    POTLOK:  cpu time    2.3120: real time    2.3150
    SETDIJ:  cpu time    0.0542: real time    0.0543
    TRIAL :  cpu time   26.9102: real time   26.9651
    CORREC:  cpu time   10.7814: real time   10.8019
    CHARGE:  cpu time    3.1709: real time    3.1746
    --------------------------------------------
      LOOP:  cpu time   43.2741: real time   43.3564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1173781E+04  (-0.1046105E-06)
 number of electron     712.0000004 magnetization      20.0000008
 augmentation part       78.9899123 magnetization      12.6378368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.36422228
  Ewald energy   TEWEN  =     70469.55866460
  -Hartree energ DENC   =   -104798.15349311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2582.43246072
  PAW double counting   =     69087.89162367   -70112.68163548
  entropy T*S    EENTRO =        -0.00001828
  eigenvalues    EBANDS =     -8381.69705028
  atomic energy  EATOM  =     39656.50372835
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.78149752 eV

  energy without entropy =    -1173.78147924  energy(sigma->0) =    -1173.78148838


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




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


    POTLOK:  cpu time    2.3069: real time    2.3086
    SETDIJ:  cpu time    0.0558: real time    0.0558
    TRIAL :  cpu time   26.9115: real time   27.0540
    CORREC:  cpu time   10.7652: real time   10.7797
    CHARGE:  cpu time    3.1826: real time    3.1897
    --------------------------------------------
      LOOP:  cpu time   43.2230: real time   43.3883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001317E-06  (-0.1132766E-06)
 number of electron     712.0000004 magnetization      20.0000008
 augmentation part       78.9898877 magnetization      12.6378375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.36422228
  Ewald energy   TEWEN  =     70469.55866460
  -Hartree energ DENC   =   -104798.15185309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2582.43274127
  PAW double counting   =     69087.89390959   -70112.68402576
  entropy T*S    EENTRO =        -0.00001775
  eigenvalues    EBANDS =     -8381.69886659
  atomic energy  EATOM  =     39656.50372835
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.78149762 eV

  energy without entropy =    -1173.78147987  energy(sigma->0) =    -1173.78148874


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


  average scaling for gradient   0.9928


 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 -41.9459       2 -41.8945       3 -92.1357       4 -92.2710       5 -92.1316
       6 -92.2633       7 -92.1362       8 -92.2679       9 -73.1338      10 -75.1281
      11 -41.2614      12 -41.3155      13 -41.5571      14 -41.3591      15 -41.2632
      16 -41.3071      17 -41.2733      18 -41.3179      19 -41.2613      20 -41.3075
      21 -41.2636      22 -41.3137      23 -41.2745      24 -41.3200      25 -41.5590
      26 -41.3531      27 -41.5585      28 -41.3579      29 -41.2591      30 -41.3100
      31 -41.2653      32 -41.3082      33 -41.2755      34 -41.3143      35 -58.8320
      36 -58.8904      37 -58.7920      38 -58.8512      39 -58.8345      40 -58.8916
      41 -58.8155      42 -58.8621      43 -58.8331      44 -58.8891      45 -58.8353
      46 -58.8939      47 -58.8166      48 -58.8638      49 -58.7918      50 -58.8474
      51 -58.7901      52 -58.8493      53 -58.8318      54 -58.8905      55 -58.8347
      56 -58.8904      57 -58.8165      58 -58.8603      59 -58.0513      60 -58.0945
      61 -58.1590      62 -58.1186      63 -58.0583      64 -58.0909      65 -58.0748
      66 -58.0886      67 -58.0558      68 -58.0877      69 -58.0581      70 -58.0974
      71 -58.0773      72 -58.0921      73 -58.1600      74 -58.1112      75 -58.1586
      76 -58.1174      77 -58.0526      78 -58.0929      79 -58.0542      80 -58.0930
      81 -58.0730      82 -58.0868      83 -59.6841      84 -59.7185      85 -59.7216
      86 -59.7277      87 -59.6881      88 -59.7166      89 -59.7017      90 -59.7217
      91 -59.6872      92 -59.7147      93 -59.6887      94 -59.7209      95 -59.7029
      96 -59.7229      97 -59.7218      98 -59.7224      99 -59.7212     100 -59.7267
     101 -59.6861     102 -59.7189     103 -59.6853     104 -59.7180     105 -59.6997
     106 -59.7195     107 -73.7663     108 -73.8434     109 -73.6500     110 -73.6955
     111 -73.7657     112 -73.8383     113 -73.6929     114 -73.7977     115 -73.7693
     116 -73.8419     117 -73.7648     118 -73.8392     119 -73.6888     120 -73.7929
     121 -73.6512     122 -73.6931     123 -73.6486     124 -73.6942     125 -73.7686
     126 -73.8437     127 -73.7668     128 -73.8421     129 -73.6922     130 -73.7956
     131 -74.2136     132 -74.2750     133 -74.1440     134 -74.2797     135 -74.2136
     136 -74.2730     137 -74.2135     138 -74.2755     139 -74.1445     140 -74.2769
     141 -74.1495     142 -74.2778     143 -98.0823     144 -98.1946     145 -98.0761
     146 -98.1793     147 -98.0862     148 -98.1905     149 -81.1419     150 -81.1428
     151 -81.1749     152 -81.1384     153 -81.1437     154 -81.1419     155 -81.1421
     156 -81.1422     157 -81.1742     158 -81.1374     159 -81.1745     160 -81.1389
     161 -78.7061
 
 
 
 E-fermi :  -3.3612     XC(G=0):  -2.7193     alpha+bet : -1.9297


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.0927      1.00000
      2     -27.0913      1.00000
      3     -27.0903      1.00000
      4     -27.0877      1.00000
      5     -27.0870      1.00000
      6     -27.0845      1.00000
      7     -26.6266      1.00000
      8     -26.5594      1.00000
      9     -26.5571      1.00000
     10     -26.5390      1.00000
     11     -26.5382      1.00000
     12     -26.4989      1.00000
     13     -26.4947      1.00000
     14     -26.4794      1.00000
     15     -26.4773      1.00000
     16     -26.3777      1.00000
     17     -26.3459      1.00000
     18     -26.3424      1.00000
     19     -26.2152      1.00000
     20     -26.2143      1.00000
     21     -26.2128      1.00000
     22     -26.2099      1.00000
     23     -26.2094      1.00000
     24     -26.2065      1.00000
     25     -21.5028      1.00000
     26     -21.4999      1.00000
     27     -21.4980      1.00000
     28     -21.4279      1.00000
     29     -21.4253      1.00000
     30     -21.3952      1.00000
     31     -21.3802      1.00000
     32     -21.3253      1.00000
     33     -21.3236      1.00000
     34     -21.3203      1.00000
     35     -21.3197      1.00000
     36     -21.2426      1.00000
     37     -21.2391      1.00000
     38     -21.0596      1.00000
     39     -21.0421      1.00000
     40     -21.0407      1.00000
     41     -21.0363      1.00000
     42     -21.0315      1.00000
     43     -21.0296      1.00000
     44     -20.4879      1.00000
     45     -20.4474      1.00000
     46     -20.4462      1.00000
     47     -20.4339      1.00000
     48     -20.4189      1.00000
     49     -20.4170      1.00000
     50     -18.9728      1.00000
     51     -18.8744      1.00000
     52     -18.8736      1.00000
     53     -18.8593      1.00000
     54     -18.8252      1.00000
     55     -18.8241      1.00000
     56     -18.5064      1.00000
     57     -18.5045      1.00000
     58     -18.5027      1.00000
     59     -18.4946      1.00000
     60     -18.4923      1.00000
     61     -18.4906      1.00000
     62     -17.9968      1.00000
     63     -17.8766      1.00000
     64     -17.8760      1.00000
     65     -17.8656      1.00000
     66     -17.8291      1.00000
     67     -17.8282      1.00000
     68     -17.8041      1.00000
     69     -17.7995      1.00000
     70     -17.7872      1.00000
     71     -17.6948      1.00000
     72     -17.6899      1.00000
     73     -17.6833      1.00000
     74     -17.5434      1.00000
     75     -17.5427      1.00000
     76     -17.5417      1.00000
     77     -17.5196      1.00000
     78     -17.5189      1.00000
     79     -17.5176      1.00000
     80     -15.7614      1.00000
     81     -15.7273      1.00000
     82     -15.7256      1.00000
     83     -15.6993      1.00000
     84     -15.6594      1.00000
     85     -15.6400      1.00000
     86     -15.6384      1.00000
     87     -15.6252      1.00000
     88     -15.6245      1.00000
     89     -15.6167      1.00000
     90     -15.5852      1.00000
     91     -15.5844      1.00000
     92     -15.3958      1.00000
     93     -15.3464      1.00000
     94     -15.3453      1.00000
     95     -15.3443      1.00000
     96     -15.3342      1.00000
     97     -15.3328      1.00000
     98     -14.2990      1.00000
     99     -14.2973      1.00000
    100     -14.2491      1.00000
    101     -14.1442      1.00000
    102     -14.1037      1.00000
    103     -14.1016      1.00000
    104     -14.0939      1.00000
    105     -14.0302      1.00000
    106     -14.0289      1.00000
    107     -14.0234      1.00000
    108     -14.0080      1.00000
    109     -14.0073      1.00000
    110     -13.9523      1.00000
    111     -13.8416      1.00000
    112     -13.8412      1.00000
    113     -13.8155      1.00000
    114     -13.7620      1.00000
    115     -13.7601      1.00000
    116     -13.2928      1.00000
    117     -13.2912      1.00000
    118     -13.2439      1.00000
    119     -13.1592      1.00000
    120     -13.1484      1.00000
    121     -13.1144      1.00000
    122     -13.1130      1.00000
    123     -13.0504      1.00000
    124     -13.0496      1.00000
    125     -13.0279      1.00000
    126     -12.9683      1.00000
    127     -12.9666      1.00000
    128     -12.6855      1.00000
    129     -12.2840      1.00000
    130     -12.2839      1.00000
    131     -12.2835      1.00000
    132     -12.2280      1.00000
    133     -12.2272      1.00000
    134     -11.8149      1.00000
    135     -11.3045      1.00000
    136     -11.2976      1.00000
    137     -11.2973      1.00000
    138     -11.2100      1.00000
    139     -11.2092      1.00000
    140     -11.1292      1.00000
    141     -11.0316      1.00000
    142     -11.0209      1.00000
    143     -11.0190      1.00000
    144     -11.0068      1.00000
    145     -10.9766      1.00000
    146     -10.9758      1.00000
    147     -10.9022      1.00000
    148     -10.8998      1.00000
    149     -10.8921      1.00000
    150     -10.8448      1.00000
    151     -10.8442      1.00000
    152     -10.8366      1.00000
    153     -10.8102      1.00000
    154     -10.8083      1.00000
    155     -10.7412      1.00000
    156     -10.7390      1.00000
    157     -10.7281      1.00000
    158     -10.6729      1.00000
    159     -10.6689      1.00000
    160     -10.6666      1.00000
    161     -10.6056      1.00000
    162     -10.6041      1.00000
    163     -10.5720      1.00000
    164     -10.5589      1.00000
    165     -10.5420      1.00000
    166     -10.5400      1.00000
    167     -10.3671      1.00000
    168     -10.3656      1.00000
    169     -10.3446      1.00000
    170     -10.0868      1.00000
    171     -10.0825      1.00000
    172     -10.0804      1.00000
    173     -10.0481      1.00000
    174     -10.0476      1.00000
    175     -10.0448      1.00000
    176      -9.9972      1.00000
    177      -9.9777      1.00000
    178      -9.9753      1.00000
    179      -9.9736      1.00000
    180      -9.9370      1.00000
    181      -9.9354      1.00000
    182      -9.9342      1.00000
    183      -9.9287      1.00000
    184      -9.9278      1.00000
    185      -9.9208      1.00000
    186      -9.8684      1.00000
    187      -9.8672      1.00000
    188      -9.8459      1.00000
    189      -9.8445      1.00000
    190      -9.7335      1.00000
    191      -9.7324      1.00000
    192      -9.5630      1.00000
    193      -9.5113      1.00000
    194      -9.5109      1.00000
    195      -9.5091      1.00000
    196      -9.4182      1.00000
    197      -9.4151      1.00000
    198      -9.4067      1.00000
    199      -9.3186      1.00000
    200      -9.3072      1.00000
    201      -9.3066      1.00000
    202      -9.2944      1.00000
    203      -9.2675      1.00000
    204      -9.2665      1.00000
    205      -9.2580      1.00000
    206      -9.1502      1.00000
    207      -9.1477      1.00000
    208      -9.1455      1.00000
    209      -9.1436      1.00000
    210      -9.1417      1.00000
    211      -9.1395      1.00000
    212      -8.9929      1.00000
    213      -8.9891      1.00000
    214      -8.9869      1.00000
    215      -8.9777      1.00000
    216      -8.9759      1.00000
    217      -8.9673      1.00000
    218      -8.8736      1.00000
    219      -8.8704      1.00000
    220      -8.8040      1.00000
    221      -8.7754      1.00000
    222      -8.7726      1.00000
    223      -8.6618      1.00000
    224      -8.6361      1.00000
    225      -8.5887      1.00000
    226      -8.5842      1.00000
    227      -8.5649      1.00000
    228      -8.4713      1.00000
    229      -8.4698      1.00000
    230      -8.4585      1.00000
    231      -8.3443      1.00000
    232      -8.3419      1.00000
    233      -8.2674      1.00000
    234      -8.2390      1.00000
    235      -8.2385      1.00000
    236      -8.2239      1.00000
    237      -8.1822      1.00000
    238      -8.1817      1.00000
    239      -8.1802      1.00000
    240      -8.1603      1.00000
    241      -8.1589      1.00000
    242      -8.1223      1.00000
    243      -8.0798      1.00000
    244      -8.0777      1.00000
    245      -7.9592      1.00000
    246      -7.8745      1.00000
    247      -7.8724      1.00000
    248      -7.8669      1.00000
    249      -7.7810      1.00000
    250      -7.7749      1.00000
    251      -7.7728      1.00000
    252      -7.7648      1.00000
    253      -7.7574      1.00000
    254      -7.7283      1.00000
    255      -7.6497      1.00000
    256      -7.6452      1.00000
    257      -7.6310      1.00000
    258      -7.5867      1.00000
    259      -7.5403      1.00000
    260      -7.5374      1.00000
    261      -7.5172      1.00000
    262      -7.5169      1.00000
    263      -7.4146      1.00000
    264      -7.4133      1.00000
    265      -7.3456      1.00000
    266      -7.3417      1.00000
    267      -7.3359      1.00000
    268      -7.2467      1.00000
    269      -7.2453      1.00000
    270      -7.2063      1.00000
    271      -7.1323      1.00000
    272      -7.1299      1.00000
    273      -7.0382      1.00000
    274      -7.0381      1.00000
    275      -7.0308      1.00000
    276      -7.0116      1.00000
    277      -6.9936      1.00000
    278      -6.9922      1.00000
    279      -6.9904      1.00000
    280      -6.9855      1.00000
    281      -6.9851      1.00000
    282      -6.9135      1.00000
    283      -6.8788      1.00000
    284      -6.8784      1.00000
    285      -6.8682      1.00000
    286      -6.7468      1.00000
    287      -6.4566      1.00000
    288      -6.4549      1.00000
    289      -6.3754      1.00000
    290      -6.3746      1.00000
    291      -6.3572      1.00000
    292      -6.3425      1.00000
    293      -6.3412      1.00000
    294      -6.3324      1.00000
    295      -6.2394      1.00000
    296      -6.2300      1.00000
    297      -6.2290      1.00000
    298      -6.2155      1.00000
    299      -6.0302      1.00000
    300      -6.0254      1.00000
    301      -5.9653      1.00000
    302      -5.9627      1.00000
    303      -5.9463      1.00000
    304      -5.9412      1.00000
    305      -5.6500      1.00000
    306      -5.6381      1.00000
    307      -5.6371      1.00000
    308      -5.5865      1.00000
    309      -5.5856      1.00000
    310      -5.5279      1.00000
    311      -5.5209      1.00000
    312      -5.5198      1.00000
    313      -5.5129      1.00000
    314      -5.4912      1.00000
    315      -5.4898      1.00000
    316      -5.4056      1.00000
    317      -5.2792      1.00000
    318      -5.2752      1.00000
    319      -5.2742      1.00000
    320      -5.2423      1.00000
    321      -5.1930      1.00000
    322      -5.1912      1.00000
    323      -5.1478      1.00000
    324      -5.1150      1.00000
    325      -5.0914      1.00000
    326      -5.0829      1.00000
    327      -5.0732      1.00000
    328      -5.0083      1.00000
    329      -5.0044      1.00000
    330      -4.8929      1.00000
    331      -4.8893      1.00000
    332      -4.8114      1.00000
    333      -4.8095      1.00000
    334      -4.7739      1.00000
    335      -4.6899      1.00000
    336      -4.6674      1.00000
    337      -4.6662      1.00000
    338      -4.5662      1.00000
    339      -4.5657      1.00000
    340      -4.4712      1.00000
    341      -4.4556      1.00000
    342      -4.4534      1.00000
    343      -4.4523      1.00000
    344      -4.4505      1.00000
    345      -4.4450      1.00000
    346      -4.4431      1.00000
    347      -4.3911      1.00000
    348      -4.3668      1.00000
    349      -4.3560      1.00000
    350      -4.3544      1.00000
    351      -4.3021      1.00000
    352      -4.3018      1.00000
    353      -4.2875      1.00000
    354      -4.2856      1.00000
    355      -4.2693      1.00000
    356      -4.1571      1.00000
    357      -4.1547      1.00000
    358      -4.1170      1.00000
    359      -4.0915      1.00000
    360      -4.0905      1.00000
    361      -4.0886      1.00000
    362      -4.0193      1.00000
    363      -4.0129      1.00000
    364      -4.0118      1.00000
    365      -3.5373      1.00000
    366      -3.5301      1.00000
    367      -1.4306      0.00000
    368      -1.4193      0.00000
    369      -1.4173      0.00000
    370      -1.2574      0.00000
    371      -1.2419      0.00000
    372      -1.2410      0.00000
    373      -1.1963      0.00000
    374      -1.1947      0.00000
    375      -1.1837      0.00000
    376      -1.0544      0.00000
    377      -1.0539      0.00000
    378      -1.0532      0.00000
    379      -0.1567      0.00000
    380      -0.0485      0.00000
    381      -0.0481      0.00000
    382      -0.0140      0.00000
    383      -0.0106      0.00000
    384      -0.0096      0.00000
    385       0.0556      0.00000
    386       0.1520      0.00000
    387       0.1538      0.00000
    388       0.1571      0.00000
    389       0.2637      0.00000
    390       0.2647      0.00000
    391       0.2664      0.00000
    392       0.3834      0.00000
    393       0.3855      0.00000
    394       0.4134      0.00000
    395       0.4916      0.00000
    396       0.4925      0.00000
    397       0.4999      0.00000
    398       0.6036      0.00000
    399       0.8649      0.00000
    400       0.8681      0.00000
    401       0.8869      0.00000
    402       0.9543      0.00000
    403       0.9770      0.00000
    404       0.9773      0.00000
    405       1.1816      0.00000
    406       1.1818      0.00000
    407       1.1828      0.00000
    408       1.2157      0.00000
    409       1.2166      0.00000
    410       1.2312      0.00000
    411       1.2341      0.00000
    412       1.2353      0.00000
    413       1.2550      0.00000
    414       1.3210      0.00000
    415       1.3237      0.00000
    416       1.3614      0.00000
    417       1.3637      0.00000
    418       1.3946      0.00000
    419       1.4465      0.00000
    420       1.4477      0.00000
    421       1.5366      0.00000
    422       1.5809      0.00000
    423       1.6856      0.00000
    424       1.7243      0.00000
    425       1.7260      0.00000
    426       1.8278      0.00000
    427       1.8386      0.00000
    428       1.8400      0.00000
    429       1.8715      0.00000
    430       1.8763      0.00000
    431       1.9049      0.00000
    432       1.9348      0.00000
    433       1.9650      0.00000
    434       2.0507      0.00000
    435       2.0567      0.00000
    436       2.0857      0.00000
    437       2.0982      0.00000
    438       2.0996      0.00000
    439       2.2079      0.00000
    440       2.2108      0.00000
    441       2.2508      0.00000
    442       2.2563      0.00000
    443       2.2580      0.00000
    444       2.3057      0.00000
    445       2.3093      0.00000
    446       2.3233      0.00000
    447       2.3332      0.00000
    448       2.3972      0.00000
    449       2.4442      0.00000
    450       2.4492      0.00000
    451       3.1955      0.00000
    452       3.7405      0.00000
    453       3.6924      0.00000
    454       3.8914      0.00000
    455       4.2209      0.00000
    456       4.5601      0.00000
    457       4.5377      0.00000
    458       4.8408      0.00000
    459       5.3721      0.00000
    460       5.7208      0.00000
    461       5.7472      0.00000
    462       5.9585      0.00000
    463       5.8612      0.00000
    464       6.4487      0.00000
    465       6.7965      0.00000
    466       7.5954      0.00000
    467       7.4661      0.00000
    468       7.7686      0.00000
    469       8.1480      0.00000
    470       8.3872      0.00000
    471       8.5843      0.00000
    472       9.0840      0.00000
    473       9.1003      0.00000
    474       9.0986      0.00000
    475       9.5536      0.00000
    476       9.6131      0.00000
    477      10.4158      0.00000
    478      10.8281      0.00000
    479      10.5737      0.00000
    480      11.3584      0.00000
    481      11.3984      0.00000
    482      11.6108      0.00000
    483      11.6238      0.00000
    484      12.1758      0.00000
    485      12.8175      0.00000
    486      12.1890      0.00000
    487      13.8007      0.00000
    488      14.5184      0.00000
    489      14.0191      0.00000
    490      14.4653      0.00000
    491      13.8200      0.00000
    492      14.4412      0.00000
    493      14.8137      0.00000
    494      14.4227      0.00000
    495      14.8699      0.00000
    496      15.3760      0.00000
    497      15.8488      0.00000
    498      15.7559      0.00000
    499      16.0683      0.00000
    500      15.2434      0.00000
    501      17.2993      0.00000
    502      18.5186      0.00000
    503      17.3504      0.00000
    504      18.0898      0.00000
    505      17.2745      0.00000
    506      19.0270      0.00000
    507      18.5134      0.00000
    508      19.6481      0.00000
    509      19.7125      0.00000
    510      19.2559      0.00000
    511      19.8933      0.00000
    512      18.7760      0.00000
    513      20.0503      0.00000
    514      18.9017      0.00000
    515      19.9336      0.00000
    516      19.6555      0.00000
    517      19.7118      0.00000
    518      19.1750      0.00000
    519      19.3131      0.00000
    520      19.8523      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.0920      1.00000
      2     -27.0910      1.00000
      3     -27.0896      1.00000
      4     -27.0875      1.00000
      5     -27.0863      1.00000
      6     -27.0843      1.00000
      7     -26.5765      1.00000
      8     -26.5077      1.00000
      9     -26.5059      1.00000
     10     -26.4941      1.00000
     11     -26.4892      1.00000
     12     -26.4559      1.00000
     13     -26.4523      1.00000
     14     -26.4290      1.00000
     15     -26.4270      1.00000
     16     -26.3496      1.00000
     17     -26.3181      1.00000
     18     -26.3147      1.00000
     19     -26.2145      1.00000
     20     -26.2141      1.00000
     21     -26.2121      1.00000
     22     -26.2097      1.00000
     23     -26.2087      1.00000
     24     -26.2064      1.00000
     25     -21.4160      1.00000
     26     -21.4132      1.00000
     27     -21.3674      1.00000
     28     -21.3466      1.00000
     29     -21.3441      1.00000
     30     -21.3090      1.00000
     31     -21.2809      1.00000
     32     -21.2525      1.00000
     33     -21.2490      1.00000
     34     -21.2371      1.00000
     35     -21.1946      1.00000
     36     -21.1912      1.00000
     37     -21.0535      1.00000
     38     -21.0358      1.00000
     39     -21.0346      1.00000
     40     -21.0315      1.00000
     41     -21.0270      1.00000
     42     -21.0253      1.00000
     43     -20.4763      1.00000
     44     -20.4359      1.00000
     45     -20.4347      1.00000
     46     -20.4254      1.00000
     47     -20.4109      1.00000
     48     -20.4091      1.00000
     49     -19.6561      1.00000
     50     -18.9556      1.00000
     51     -18.8572      1.00000
     52     -18.8566      1.00000
     53     -18.8460      1.00000
     54     -18.8126      1.00000
     55     -18.8115      1.00000
     56     -18.5021      1.00000
     57     -18.4997      1.00000
     58     -18.4975      1.00000
     59     -18.4899      1.00000
     60     -18.4875      1.00000
     61     -18.4848      1.00000
     62     -17.9793      1.00000
     63     -17.8586      1.00000
     64     -17.8582      1.00000
     65     -17.8514      1.00000
     66     -17.8155      1.00000
     67     -17.8147      1.00000
     68     -17.6028      1.00000
     69     -17.5988      1.00000
     70     -17.5858      1.00000
     71     -17.5379      1.00000
     72     -17.5365      1.00000
     73     -17.5343      1.00000
     74     -17.5107      1.00000
     75     -17.5094      1.00000
     76     -17.5077      1.00000
     77     -17.4898      1.00000
     78     -17.4800      1.00000
     79     -17.4741      1.00000
     80     -15.7442      1.00000
     81     -15.7052      1.00000
     82     -15.7037      1.00000
     83     -15.6857      1.00000
     84     -15.6394      1.00000
     85     -15.6260      1.00000
     86     -15.6245      1.00000
     87     -15.6064      1.00000
     88     -15.6058      1.00000
     89     -15.6016      1.00000
     90     -15.5703      1.00000
     91     -15.5697      1.00000
     92     -15.3913      1.00000
     93     -15.3425      1.00000
     94     -15.3413      1.00000
     95     -15.3397      1.00000
     96     -15.3290      1.00000
     97     -15.3275      1.00000
     98     -14.2524      1.00000
     99     -14.2509      1.00000
    100     -14.2204      1.00000
    101     -14.1016      1.00000
    102     -14.0743      1.00000
    103     -14.0723      1.00000
    104     -14.0529      1.00000
    105     -14.0008      1.00000
    106     -13.9992      1.00000
    107     -13.9966      1.00000
    108     -13.9839      1.00000
    109     -13.9835      1.00000
    110     -13.8758      1.00000
    111     -13.7639      1.00000
    112     -13.7632      1.00000
    113     -13.7546      1.00000
    114     -13.7069      1.00000
    115     -13.7056      1.00000
    116     -13.2509      1.00000
    117     -13.2494      1.00000
    118     -13.2190      1.00000
    119     -13.1100      1.00000
    120     -13.0936      1.00000
    121     -13.0867      1.00000
    122     -13.0855      1.00000
    123     -12.9793      1.00000
    124     -12.9782      1.00000
    125     -12.9697      1.00000
    126     -12.9130      1.00000
    127     -12.9120      1.00000
    128     -12.6402      1.00000
    129     -12.2485      1.00000
    130     -12.2470      1.00000
    131     -12.2464      1.00000
    132     -12.1972      1.00000
    133     -12.1967      1.00000
    134     -11.7754      1.00000
    135     -11.2555      1.00000
    136     -11.2450      1.00000
    137     -11.2446      1.00000
    138     -11.1574      1.00000
    139     -11.1566      1.00000
    140     -11.0757      1.00000
    141     -10.9928      1.00000
    142     -10.9828      1.00000
    143     -10.9805      1.00000
    144     -10.9611      1.00000
    145     -10.9290      1.00000
    146     -10.9279      1.00000
    147     -10.8915      1.00000
    148     -10.8893      1.00000
    149     -10.8844      1.00000
    150     -10.7524      1.00000
    151     -10.7447      1.00000
    152     -10.7432      1.00000
    153     -10.7300      1.00000
    154     -10.7298      1.00000
    155     -10.7172      1.00000
    156     -10.7152      1.00000
    157     -10.7135      1.00000
    158     -10.6542      1.00000
    159     -10.6526      1.00000
    160     -10.6513      1.00000
    161     -10.5759      1.00000
    162     -10.5747      1.00000
    163     -10.5456      1.00000
    164     -10.5385      1.00000
    165     -10.5241      1.00000
    166     -10.5221      1.00000
    167     -10.3450      1.00000
    168     -10.3436      1.00000
    169     -10.3246      1.00000
    170     -10.0806      1.00000
    171     -10.0758      1.00000
    172     -10.0737      1.00000
    173     -10.0420      1.00000
    174     -10.0395      1.00000
    175     -10.0370      1.00000
    176      -9.9776      1.00000
    177      -9.9692      1.00000
    178      -9.9677      1.00000
    179      -9.9463      1.00000
    180      -9.9315      1.00000
    181      -9.9247      1.00000
    182      -9.9231      1.00000
    183      -9.8467      1.00000
    184      -9.8467      1.00000
    185      -9.8457      1.00000
    186      -9.8257      1.00000
    187      -9.8242      1.00000
    188      -9.7883      1.00000
    189      -9.7881      1.00000
    190      -9.6837      1.00000
    191      -9.6831      1.00000
    192      -9.5400      1.00000
    193      -9.5029      1.00000
    194      -9.4950      1.00000
    195      -9.4934      1.00000
    196      -9.4082      1.00000
    197      -9.4050      1.00000
    198      -9.3939      1.00000
    199      -9.3146      1.00000
    200      -9.3031      1.00000
    201      -9.3021      1.00000
    202      -9.2702      1.00000
    203      -9.2613      1.00000
    204      -9.2603      1.00000
    205      -9.2524      1.00000
    206      -9.1496      1.00000
    207      -9.1471      1.00000
    208      -9.1449      1.00000
    209      -9.1416      1.00000
    210      -9.1398      1.00000
    211      -9.1376      1.00000
    212      -8.9875      1.00000
    213      -8.9850      1.00000
    214      -8.9829      1.00000
    215      -8.9648      1.00000
    216      -8.9644      1.00000
    217      -8.9620      1.00000
    218      -8.5732      1.00000
    219      -8.5721      1.00000
    220      -8.5683      1.00000
    221      -8.4365      1.00000
    222      -8.4331      1.00000
    223      -8.4157      1.00000
    224      -8.3338      1.00000
    225      -8.3332      1.00000
    226      -8.3190      1.00000
    227      -8.1796      1.00000
    228      -8.1773      1.00000
    229      -8.1768      1.00000
    230      -8.1760      1.00000
    231      -8.0864      1.00000
    232      -8.0845      1.00000
    233      -8.0840      1.00000
    234      -8.0284      1.00000
    235      -8.0241      1.00000
    236      -8.0187      1.00000
    237      -8.0019      1.00000
    238      -8.0009      1.00000
    239      -7.9308      1.00000
    240      -7.9266      1.00000
    241      -7.8969      1.00000
    242      -7.8139      1.00000
    243      -7.8129      1.00000
    244      -7.7748      1.00000
    245      -7.7713      1.00000
    246      -7.6847      1.00000
    247      -7.6844      1.00000
    248      -7.5723      1.00000
    249      -7.5679      1.00000
    250      -7.5658      1.00000
    251      -7.3487      1.00000
    252      -7.3476      1.00000
    253      -7.3421      1.00000
    254      -7.3018      1.00000
    255      -7.3002      1.00000
    256      -7.2628      1.00000
    257      -7.2106      1.00000
    258      -7.2100      1.00000
    259      -7.1898      1.00000
    260      -7.1868      1.00000
    261      -7.1860      1.00000
    262      -7.0422      1.00000
    263      -7.0374      1.00000
    264      -7.0350      1.00000
    265      -7.0189      1.00000
    266      -7.0139      1.00000
    267      -7.0131      1.00000
    268      -7.0046      1.00000
    269      -6.9848      1.00000
    270      -6.9823      1.00000
    271      -6.9460      1.00000
    272      -6.9452      1.00000
    273      -6.9382      1.00000
    274      -6.8742      1.00000
    275      -6.8730      1.00000
    276      -6.8726      1.00000
    277      -6.8638      1.00000
    278      -6.8096      1.00000
    279      -6.8000      1.00000
    280      -6.7913      1.00000
    281      -6.7040      1.00000
    282      -6.7013      1.00000
    283      -6.6933      1.00000
    284      -6.6876      1.00000
    285      -6.2796      1.00000
    286      -6.2715      1.00000
    287      -6.0068      1.00000
    288      -6.0036      1.00000
    289      -5.9539      1.00000
    290      -5.9510      1.00000
    291      -5.8087      1.00000
    292      -5.8073      1.00000
    293      -5.8025      1.00000
    294      -5.8003      1.00000
    295      -5.7820      1.00000
    296      -5.7809      1.00000
    297      -5.7152      1.00000
    298      -5.7105      1.00000
    299      -5.7084      1.00000
    300      -5.7027      1.00000
    301      -5.6947      1.00000
    302      -5.6924      1.00000
    303      -5.6242      1.00000
    304      -5.6238      1.00000
    305      -5.6228      1.00000
    306      -5.5199      1.00000
    307      -5.5189      1.00000
    308      -5.5085      1.00000
    309      -5.4112      1.00000
    310      -5.4085      1.00000
    311      -5.3215      1.00000
    312      -5.3200      1.00000
    313      -5.2918      1.00000
    314      -5.1261      1.00000
    315      -5.1209      1.00000
    316      -5.0428      1.00000
    317      -4.6935      1.00000
    318      -4.6934      1.00000
    319      -4.6326      1.00000
    320      -4.6180      1.00000
    321      -4.6163      1.00000
    322      -4.4648      1.00000
    323      -4.3955      1.00000
    324      -4.3939      1.00000
    325      -4.3663      1.00000
    326      -4.2445      1.00000
    327      -4.1225      1.00000
    328      -4.1158      1.00000
    329      -4.1149      1.00000
    330      -4.0259      1.00000
    331      -4.0181      1.00000
    332      -4.0170      1.00000
    333      -3.9070      1.00000
    334      -3.7960      1.00000
    335      -3.7944      1.00000
    336      -3.7931      1.00000
    337      -3.7337      1.00000
    338      -3.7288      1.00000
    339      -3.5727      1.00000
    340      -3.5394      1.00000
    341      -3.5380      1.00000
    342      -3.4575      1.00000
    343      -3.4423      1.00000
    344      -3.4396      1.00000
    345      -3.3874      0.99990
    346      -3.3858      0.99977
    347      -3.3370      0.00032
    348      -3.3320      0.00002
    349      -2.9525      0.00000
    350      -2.8408      0.00000
    351      -2.7990      0.00000
    352      -2.7861      0.00000
    353      -2.6791      0.00000
    354      -2.6715      0.00000
    355      -2.3424      0.00000
    356      -2.2837      0.00000
    357      -2.2811      0.00000
    358      -2.2525      0.00000
    359      -2.1470      0.00000
    360      -2.1426      0.00000
    361      -2.1198      0.00000
    362      -2.1067      0.00000
    363      -2.1041      0.00000
    364      -2.0105      0.00000
    365      -2.0085      0.00000
    366      -1.9942      0.00000
    367      -1.2987      0.00000
    368      -1.2966      0.00000
    369      -1.2528      0.00000
    370      -1.1479      0.00000
    371      -1.1469      0.00000
    372      -1.1459      0.00000
    373      -1.1444      0.00000
    374      -1.1262      0.00000
    375      -1.1110      0.00000
    376      -1.0139      0.00000
    377      -1.0135      0.00000
    378      -1.0098      0.00000
    379      -0.1445      0.00000
    380      -0.0198      0.00000
    381      -0.0193      0.00000
    382       0.0133      0.00000
    383       0.0139      0.00000
    384       0.0169      0.00000
    385       0.0671      0.00000
    386       0.2552      0.00000
    387       0.2576      0.00000
    388       0.3049      0.00000
    389       0.3576      0.00000
    390       0.3591      0.00000
    391       0.4113      0.00000
    392       0.4505      0.00000
    393       0.4526      0.00000
    394       0.4864      0.00000
    395       0.5545      0.00000
    396       0.5555      0.00000
    397       0.5738      0.00000
    398       0.6187      0.00000
    399       0.8699      0.00000
    400       0.8730      0.00000
    401       0.8915      0.00000
    402       0.9790      0.00000
    403       0.9792      0.00000
    404       1.0014      0.00000
    405       1.2081      0.00000
    406       1.2084      0.00000
    407       1.2128      0.00000
    408       1.2545      0.00000
    409       1.2551      0.00000
    410       1.2561      0.00000
    411       1.2657      0.00000
    412       1.2663      0.00000
    413       1.3011      0.00000
    414       1.3361      0.00000
    415       1.3649      0.00000
    416       1.3689      0.00000
    417       1.3713      0.00000
    418       1.4063      0.00000
    419       1.4955      0.00000
    420       1.4965      0.00000
    421       1.5654      0.00000
    422       1.6394      0.00000
    423       1.7206      0.00000
    424       1.7405      0.00000
    425       1.7423      0.00000
    426       1.8502      0.00000
    427       1.8588      0.00000
    428       1.8601      0.00000
    429       1.8906      0.00000
    430       1.8953      0.00000
    431       1.9133      0.00000
    432       1.9747      0.00000
    433       1.9888      0.00000
    434       2.0620      0.00000
    435       2.0682      0.00000
    436       2.0976      0.00000
    437       2.1246      0.00000
    438       2.1262      0.00000
    439       2.2341      0.00000
    440       2.2348      0.00000
    441       2.2590      0.00000
    442       2.2781      0.00000
    443       2.2864      0.00000
    444       2.3296      0.00000
    445       2.3431      0.00000
    446       2.3507      0.00000
    447       2.3828      0.00000
    448       2.4034      0.00000
    449       2.4137      0.00000
    450       2.5083      0.00000
    451       3.0395      0.00000
    452       3.6498      0.00000
    453       3.8847      0.00000
    454       4.3025      0.00000
    455       4.4629      0.00000
    456       4.7997      0.00000
    457       4.7295      0.00000
    458       5.0325      0.00000
    459       5.4277      0.00000
    460       5.7408      0.00000
    461       5.9026      0.00000
    462       6.2460      0.00000
    463       6.1964      0.00000
    464       7.3997      0.00000
    465       7.4115      0.00000
    466       7.5039      0.00000
    467       8.2465      0.00000
    468       8.1702      0.00000
    469       8.3829      0.00000
    470       8.8643      0.00000
    471       9.1745      0.00000
    472       9.2356      0.00000
    473       9.3032      0.00000
    474       9.3904      0.00000
    475       9.6596      0.00000
    476      10.3301      0.00000
    477      10.7469      0.00000
    478      10.7912      0.00000
    479      11.4144      0.00000
    480      11.0770      0.00000
    481      11.3048      0.00000
    482      12.2418      0.00000
    483      12.5525      0.00000
    484      12.6060      0.00000
    485      12.0938      0.00000
    486      12.9623      0.00000
    487      12.2757      0.00000
    488      13.7348      0.00000
    489      14.3739      0.00000
    490      14.6578      0.00000
    491      13.4885      0.00000
    492      14.6402      0.00000
    493      14.5514      0.00000
    494      15.6542      0.00000
    495      16.6882      0.00000
    496      16.7328      0.00000
    497      16.0188      0.00000
    498      16.7745      0.00000
    499      16.6315      0.00000
    500      16.6312      0.00000
    501      18.0797      0.00000
    502      16.8151      0.00000
    503      18.6129      0.00000
    504      17.9856      0.00000
    505      18.0454      0.00000
    506      19.1827      0.00000
    507      18.4013      0.00000
    508      18.1798      0.00000
    509      19.6735      0.00000
    510      18.3543      0.00000
    511      18.7503      0.00000
    512      19.0061      0.00000
    513      18.6438      0.00000
    514      19.2296      0.00000
    515      19.1115      0.00000
    516      20.7100      0.00000
    517      19.5971      0.00000
    518      19.5768      0.00000
    519      19.3937      0.00000
    520      19.0586      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
-14.379  -0.001   0.002  -0.017   0.000 -14.489  -0.001   0.002
 -0.001 -14.366  -0.000  -0.002  -0.016  -0.001 -14.477  -0.000
  0.002  -0.000 -14.390  -0.001   0.000   0.002  -0.000 -14.500
 -0.017  -0.002  -0.001 -14.367  -0.001  -0.016  -0.002  -0.001
  0.000  -0.016   0.000  -0.001 -14.379   0.000  -0.015   0.000
-14.489  -0.001   0.002  -0.016   0.000 -14.539  -0.001   0.002
 -0.001 -14.477  -0.000  -0.002  -0.015  -0.001 -14.528  -0.000
  0.002  -0.000 -14.500  -0.001   0.000   0.002  -0.000 -14.549
 -0.016  -0.002  -0.001 -14.478  -0.001  -0.015  -0.002  -0.001
  0.000  -0.015   0.000  -0.001 -14.490   0.000  -0.014   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.002  -0.000   0.001  -0.000   0.002  -0.002  -0.000   0.001
 -0.000  -0.001  -0.001  -0.002  -0.000  -0.000  -0.001  -0.001
 -0.001  -0.000   0.001  -0.000  -0.002  -0.001  -0.000   0.001
 -0.002  -0.000   0.001   0.000   0.002  -0.002  -0.000   0.001
  0.000  -0.002  -0.001  -0.002   0.000   0.000  -0.002  -0.001
 -0.001   0.000   0.001  -0.000  -0.002  -0.001   0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.378  -0.001   0.002  -0.017   0.000 -14.488  -0.001   0.002
 -0.001 -14.365  -0.000  -0.002  -0.016  -0.001 -14.476  -0.000
  0.002  -0.000 -14.389  -0.001   0.000   0.002  -0.000 -14.499
 -0.017  -0.002  -0.001 -14.366  -0.001  -0.016  -0.002  -0.001
  0.000  -0.016   0.000  -0.001 -14.378   0.000  -0.015   0.000
-14.488  -0.001   0.002  -0.016   0.000 -14.538  -0.001   0.002
 -0.001 -14.476  -0.000  -0.002  -0.015  -0.001 -14.526  -0.000
  0.002  -0.000 -14.499  -0.001   0.000   0.002  -0.000 -14.548
 -0.016  -0.002  -0.001 -14.477  -0.001  -0.016  -0.002  -0.001
  0.000  -0.015   0.000  -0.001 -14.489   0.000  -0.014   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.002  -0.001   0.001  -0.000   0.002  -0.002  -0.000   0.001
 -0.000  -0.001  -0.001  -0.002   0.000  -0.000  -0.001  -0.001
 -0.001  -0.000   0.001  -0.001  -0.002  -0.001  -0.000   0.001
 -0.002  -0.000   0.001   0.000   0.002  -0.002  -0.000   0.001
  0.000  -0.002  -0.001  -0.002   0.000   0.000  -0.002  -0.001
 -0.001   0.000   0.001  -0.000  -0.002  -0.001   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.642  -0.047  -0.018  -1.975   0.053  -1.596   0.043   0.017   1.837  -0.050   0.019  -0.002  -0.021  -0.014  -0.041   0.004
 -0.047   5.028   0.010  -0.043  -1.962   0.043  -2.884  -0.009   0.040   1.825   0.008  -0.001  -0.008  -0.013  -0.015  -0.000
 -0.018   0.010   2.195  -0.002  -0.019   0.017  -0.009  -0.249   0.002   0.018  -0.004  -0.000   0.011   0.006   0.017  -0.002
 -1.975  -0.043  -0.002   4.992   0.048   1.837   0.040   0.002  -2.851  -0.045   0.004   0.001  -0.014  -0.012  -0.016   0.002
  0.053  -1.962  -0.019   0.048   3.560  -0.050   1.825   0.018  -0.045  -1.518   0.003   0.001  -0.011  -0.004  -0.021  -0.001
 -1.596   0.043   0.017   1.837  -0.050   1.549  -0.039  -0.016  -1.705   0.047  -0.018   0.003   0.020   0.013   0.036  -0.005
  0.043  -2.884  -0.009   0.040   1.825  -0.039   2.745   0.008  -0.037  -1.694  -0.008   0.001   0.006   0.012   0.013  -0.000
  0.017  -0.009  -0.249   0.002   0.018  -0.016   0.008   0.298  -0.002  -0.017   0.004  -0.000  -0.010  -0.001  -0.016   0.002
  1.837   0.040   0.002  -2.851  -0.045  -1.705  -0.037  -0.002   2.714   0.043  -0.003  -0.001   0.013   0.012   0.012  -0.003
 -0.050   1.825   0.018  -0.045  -1.518   0.047  -1.694  -0.017   0.043   1.477  -0.003  -0.000   0.006   0.003   0.021   0.001
  0.019   0.008  -0.004   0.004   0.003  -0.018  -0.008   0.004  -0.003  -0.003   2.263  -0.634   0.014   0.004   0.017  -0.005
 -0.002  -0.001  -0.000   0.001   0.001   0.003   0.001  -0.000  -0.001  -0.000  -0.634   0.188  -0.005  -0.002  -0.007   0.002
 -0.021  -0.008   0.011  -0.014  -0.011   0.020   0.006  -0.010   0.013   0.006   0.014  -0.005   0.325  -0.001  -0.003  -0.070
 -0.014  -0.013   0.006  -0.012  -0.004   0.013   0.012  -0.001   0.012   0.003   0.004  -0.002  -0.001   0.325  -0.001   0.000
 -0.041  -0.015   0.017  -0.016  -0.021   0.036   0.013  -0.016   0.012   0.021   0.017  -0.007  -0.003  -0.001   0.324   0.001
  0.004  -0.000  -0.002   0.002  -0.001  -0.005  -0.000   0.002  -0.003   0.001  -0.005   0.002  -0.070   0.000   0.001   0.016
  0.002   0.002   0.002   0.002   0.001  -0.003  -0.003  -0.002  -0.003  -0.001  -0.002   0.001   0.000  -0.070   0.000  -0.000
  0.004   0.002  -0.003   0.001   0.004  -0.006  -0.003   0.004  -0.002  -0.005  -0.006   0.002   0.001   0.000  -0.070  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.004  -0.002   0.003  -0.009   0.000  -0.003   0.002  -0.003   0.008  -0.000  -0.001  -0.000  -0.001   0.001  -0.001   0.000
 -0.002   0.014  -0.001  -0.003  -0.007   0.002  -0.012   0.001   0.002   0.007  -0.000  -0.000  -0.001  -0.001   0.001   0.000
  0.003  -0.001   0.001  -0.001   0.002  -0.003   0.001  -0.000   0.001  -0.001   0.000   0.000   0.000   0.001   0.000  -0.000
 -0.009  -0.003  -0.001   0.011  -0.002   0.008   0.002   0.001  -0.009   0.001  -0.001  -0.000   0.001  -0.001  -0.001  -0.000
  0.000  -0.007   0.002  -0.002   0.004  -0.000   0.007  -0.001   0.001  -0.003  -0.000  -0.000   0.000   0.000  -0.001  -0.000
 -0.003   0.002  -0.003   0.008  -0.000   0.003  -0.001   0.002  -0.007   0.000   0.001   0.000   0.001  -0.001   0.001  -0.000
  0.002  -0.012   0.001   0.002   0.007  -0.001   0.010  -0.001  -0.002  -0.006   0.000   0.000   0.001   0.001  -0.001  -0.000
 -0.003   0.001  -0.000   0.001  -0.001   0.002  -0.001  -0.000  -0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000
  0.008   0.002   0.001  -0.009   0.001  -0.007  -0.002  -0.001   0.008  -0.001   0.001   0.000  -0.001   0.001   0.000   0.000
 -0.000   0.007  -0.001   0.001  -0.003   0.000  -0.006   0.001  -0.001   0.002   0.000   0.000   0.000  -0.000   0.001   0.000
 -0.001  -0.000   0.000  -0.001  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -0.001   0.000   0.001   0.000   0.001   0.001  -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001   0.001  -0.001   0.000  -0.001   0.001  -0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.001   0.000  -0.001  -0.001   0.001  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.376   0.376   9.867  10.619
  2        0.387   0.403   9.876  10.666
  3        0.392   0.498   7.158   8.049
  4        0.394   0.501   7.155   8.050
  5        0.392   0.497   7.158   8.047
  6        0.392   0.497   7.153   8.042
  7        0.393   0.500   7.160   8.053
  8        0.394   0.501   7.155   8.050
  9        0.361   0.356   9.298  10.016
 10        0.422   0.518   9.024   9.964
 11        0.627   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.676
 13        0.634   0.047   0.000   0.681
 14        0.629   0.047   0.000   0.676
 15        0.627   0.048   0.000   0.675
 16        0.628   0.048   0.000   0.676
 17        0.628   0.048   0.000   0.676
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.628   0.048   0.000   0.676
 21        0.627   0.048   0.000   0.675
 22        0.628   0.048   0.000   0.676
 23        0.628   0.048   0.000   0.676
 24        0.628   0.048   0.000   0.676
 25        0.634   0.047   0.000   0.681
 26        0.629   0.047   0.000   0.676
 27        0.634   0.047   0.000   0.681
 28        0.629   0.047   0.000   0.676
 29        0.627   0.048   0.000   0.675
 30        0.628   0.048   0.000   0.676
 31        0.628   0.048   0.000   0.676
 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   2.667
 36        0.867   1.800   0.000   2.667
 37        0.867   1.801   0.000   2.668
 38        0.866   1.795   0.000   2.661
 39        0.867   1.799   0.000   2.666
 40        0.867   1.799   0.000   2.666
 41        0.866   1.798   0.000   2.664
 42        0.868   1.800   0.000   2.668
 43        0.867   1.800   0.000   2.667
 44        0.867   1.800   0.000   2.667
 45        0.867   1.799   0.000   2.666
 46        0.867   1.798   0.000   2.665
 47        0.866   1.797   0.000   2.663
 48        0.867   1.799   0.000   2.667
 49        0.867   1.801   0.000   2.668
 50        0.866   1.796   0.000   2.662
 51        0.867   1.801   0.000   2.668
 52        0.866   1.795   0.000   2.662
 53        0.867   1.800   0.000   2.668
 54        0.867   1.799   0.000   2.667
 55        0.867   1.800   0.000   2.667
 56        0.867   1.799   0.000   2.666
 57        0.866   1.798   0.000   2.664
 58        0.868   1.800   0.000   2.668
 59        0.863   1.799   0.000   2.661
 60        0.863   1.799   0.000   2.661
 61        0.861   1.798   0.000   2.660
 62        0.861   1.794   0.000   2.655
 63        0.862   1.797   0.000   2.660
 64        0.862   1.798   0.000   2.661
 65        0.862   1.795   0.000   2.657
 66        0.863   1.799   0.000   2.662
 67        0.863   1.798   0.000   2.661
 68        0.863   1.799   0.000   2.662
 69        0.862   1.797   0.000   2.660
 70        0.862   1.797   0.000   2.660
 71        0.862   1.794   0.000   2.656
 72        0.863   1.799   0.000   2.661
 73        0.861   1.799   0.000   2.660
 74        0.861   1.795   0.000   2.656
 75        0.861   1.799   0.000   2.660
 76        0.861   1.794   0.000   2.655
 77        0.863   1.798   0.000   2.661
 78        0.863   1.798   0.000   2.661
 79        0.863   1.798   0.000   2.661
 80        0.862   1.798   0.000   2.661
 81        0.862   1.796   0.000   2.658
 82        0.863   1.799   0.000   2.662
 83        0.851   1.737   0.000   2.588
 84        0.851   1.736   0.000   2.587
 85        0.851   1.737   0.000   2.588
 86        0.850   1.733   0.000   2.583
 87        0.851   1.735   0.000   2.586
 88        0.852   1.736   0.000   2.588
 89        0.850   1.734   0.000   2.585
 90        0.851   1.736   0.000   2.587
 91        0.851   1.736   0.000   2.587
 92        0.852   1.737   0.000   2.588
 93        0.851   1.735   0.000   2.586
 94        0.851   1.735   0.000   2.586
 95        0.850   1.734   0.000   2.584
 96        0.851   1.735   0.000   2.587
 97        0.851   1.737   0.000   2.588
 98        0.850   1.734   0.000   2.584
 99        0.851   1.737   0.000   2.588
100        0.850   1.733   0.000   2.583
101        0.851   1.736   0.000   2.587
102        0.851   1.736   0.000   2.587
103        0.851   1.737   0.000   2.588
104        0.851   1.736   0.000   2.587
105        0.851   1.735   0.000   2.586
106        0.851   1.736   0.000   2.587
107        1.243   2.626   0.000   3.869
108        1.243   2.627   0.000   3.870
109        1.243   2.609   0.000   3.853
110        1.244   2.610   0.000   3.854
111        1.243   2.625   0.000   3.868
112        1.242   2.626   0.000   3.868
113        1.242   2.627   0.000   3.869
114        1.243   2.628   0.000   3.871
115        1.243   2.627   0.000   3.869
116        1.243   2.628   0.000   3.870
117        1.242   2.625   0.000   3.867
118        1.242   2.625   0.000   3.868
119        1.242   2.625   0.000   3.867
120        1.243   2.627   0.000   3.869
121        1.243   2.610   0.000   3.853
122        1.244   2.611   0.000   3.855
123        1.243   2.610   0.000   3.853
124        1.244   2.611   0.000   3.855
125        1.243   2.627   0.000   3.870
126        1.243   2.627   0.000   3.870
127        1.242   2.626   0.000   3.868
128        1.242   2.627   0.000   3.870
129        1.242   2.626   0.000   3.868
130        1.243   2.628   0.000   3.871
131        1.256   2.554   0.000   3.810
132        1.256   2.555   0.000   3.812
133        1.256   2.546   0.000   3.802
134        1.256   2.559   0.000   3.815
135        1.256   2.554   0.000   3.810
136        1.256   2.556   0.000   3.812
137        1.256   2.553   0.000   3.809
138        1.256   2.555   0.000   3.811
139        1.256   2.546   0.000   3.802
140        1.256   2.558   0.000   3.815
141        1.256   2.547   0.000   3.803
142        1.256   2.559   0.000   3.815
143        1.596   3.520   0.000   5.116
144        1.597   3.519   0.000   5.116
145        1.596   3.520   0.000   5.116
146        1.597   3.519   0.000   5.115
147        1.596   3.520   0.000   5.116
148        1.597   3.519   0.000   5.116
149        1.560   3.584   0.000   5.144
150        1.560   3.586   0.000   5.147
151        1.560   3.586   0.000   5.146
152        1.560   3.582   0.000   5.142
153        1.560   3.586   0.000   5.147
154        1.560   3.585   0.000   5.145
155        1.560   3.585   0.000   5.145
156        1.560   3.585   0.000   5.145
157        1.560   3.586   0.000   5.145
158        1.560   3.582   0.000   5.142
159        1.560   3.586   0.000   5.145
160        1.560   3.584   0.000   5.143
161        1.595   3.181   0.000   4.776
------------------------------------------------
tot      155.706 294.655  81.005 531.367
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.001   0.001   0.001
  2       -0.000   0.001   0.002   0.002
  3        0.013   0.074   2.342   2.428
  4        0.013   0.075   2.350   2.438
  5        0.013   0.074   2.342   2.429
  6        0.013   0.074   2.352   2.439
  7        0.013   0.075   2.340   2.427
  8        0.013   0.075   2.349   2.437
  9        0.001   0.001   0.016   0.017
 10       -0.011  -0.016   0.653   0.626
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.001   0.000   0.000   0.001
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.001   0.000   0.000   0.001
 27        0.000   0.000   0.000   0.000
 28        0.001   0.000   0.000   0.001
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.002   0.006   0.000   0.007
 36        0.002   0.006   0.000   0.008
 37        0.001   0.002   0.000   0.002
 38        0.001   0.004   0.000   0.005
 39        0.002   0.006   0.000   0.007
 40        0.002   0.006   0.000   0.008
 41        0.001   0.004   0.000   0.005
 42        0.002   0.006   0.000   0.008
 43        0.002   0.006   0.000   0.007
 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        0.002   0.006   0.000   0.008
 49        0.001   0.002   0.000   0.002
 50        0.001   0.004   0.000   0.005
 51        0.001   0.002   0.000   0.002
 52        0.001   0.004   0.000   0.005
 53        0.002   0.006   0.000   0.007
 54        0.002   0.006   0.000   0.008
 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        0.002   0.006   0.000   0.008
 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   0.001   0.000   0.001
 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   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.001   0.000   0.001
 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        0.013   0.043   0.000   0.056
108        0.013   0.045   0.000   0.058
109        0.001   0.008   0.000   0.008
110        0.010   0.041   0.000   0.051
111        0.012   0.043   0.000   0.056
112        0.013   0.045   0.000   0.058
113        0.012   0.039   0.000   0.050
114        0.012   0.039   0.000   0.051
115        0.013   0.043   0.000   0.056
116        0.013   0.045   0.000   0.058
117        0.013   0.043   0.000   0.056
118        0.013   0.045   0.000   0.057
119        0.012   0.038   0.000   0.050
120        0.012   0.039   0.000   0.051
121        0.001   0.008   0.000   0.008
122        0.010   0.041   0.000   0.052
123        0.001   0.008   0.000   0.008
124        0.010   0.041   0.000   0.051
125        0.013   0.043   0.000   0.056
126        0.013   0.045   0.000   0.058
127        0.013   0.043   0.000   0.056
128        0.013   0.045   0.000   0.058
129        0.012   0.038   0.000   0.050
130        0.012   0.039   0.000   0.052
131        0.005  -0.008   0.000  -0.004
132        0.005  -0.008   0.000  -0.003
133        0.002  -0.004   0.000  -0.001
134        0.003  -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        0.003  -0.005   0.000  -0.001
141        0.002  -0.004   0.000  -0.001
142        0.003  -0.004   0.000  -0.001
143        0.003   0.140   0.000   0.144
144        0.003   0.144   0.000   0.148
145        0.003   0.141   0.000   0.144
146        0.003   0.145   0.000   0.149
147        0.003   0.140   0.000   0.143
148        0.003   0.144   0.000   0.148
149        0.000   0.001   0.000   0.001
150        0.000   0.001   0.000   0.001
151        0.000   0.000   0.000   0.000
152       -0.000   0.000   0.000   0.000
153        0.000   0.001   0.000   0.001
154        0.000   0.001   0.000   0.001
155        0.000   0.001   0.000   0.001
156        0.000   0.001   0.000   0.001
157        0.000   0.000   0.000   0.000
158       -0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160       -0.000   0.000   0.000   0.000
161        0.012   0.907   0.000   0.919
------------------------------------------------
tot        0.447   3.174  14.747  18.368
 
    FORLOC:  cpu time    0.8123: real time    0.8126
    FORNL :  cpu time   27.4120: real time   27.4367
    STRESS:  cpu time   37.7858: real time   37.8180
    FORCOR:  cpu time    2.9138: real time    2.9167
    OFIELD:  cpu time    0.0082: real time    0.0084

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

         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)  -10.21949

 E6    (eV) :    -6.9500
 E8    (eV) :    -3.2695
 % E8        : 31.99
    FORVDW:  cpu time    0.8180: real time    0.8866

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   322.36422   322.36422   322.36422
  Ewald   21831.48712 23969.14243 24668.74184 -1382.95464  -804.45887 -1002.29688
  Hartree 33491.43599 35345.87494 35960.84214 -1200.78460  -702.37756  -866.01106
  E(xc)   -3024.51491 -3023.52631 -3023.23461    -0.65252    -0.35396    -0.49137
  Local  -64551.83450-68517.06570-69823.97788  2565.56537  1497.24496  1854.50648
  n-local  -724.02218  -721.01318  -720.15487    -2.46924    -1.15112    -1.77224
  augment  1191.30364  1188.23484  1187.19862     2.63353     1.20124     1.85565
  Kinetic 11464.32943 11435.60360 11427.56738    18.98582    10.11156    14.46002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.70748    -4.78073    -4.80034     0.05614     0.02513     0.04013
  -------------------------------------------------------------------------------------
  Total      -4.15867    -5.16588    -5.45351     0.37984     0.24139     0.29072
  in kB      -0.86833    -1.07864    -1.13870     0.07931     0.05040     0.06070
  external pressure =       -1.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
    21.877900000 21.968000000 21.992900000     0.055212685  0.054930692  0.054844705


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.224E+02 0.141E+02 0.900E+01   -.220E+02 -.139E+02 -.888E+01   -.418E+00 -.293E+00 -.114E+00
   0.233E+02 0.111E+02 0.957E+01   -.226E+02 -.107E+02 -.924E+01   -.752E+00 -.401E+00 -.329E+00
   0.760E+00 -.668E+03 0.227E+03   -.812E+00 0.668E+03 -.227E+03   0.533E-01 -.184E+00 0.911E-01
   0.175E+01 0.684E+03 -.231E+03   -.171E+01 -.684E+03 0.231E+03   -.394E-01 0.166E+00 -.483E-01
   -.584E+03 0.324E+03 0.230E+03   0.584E+03 -.324E+03 -.230E+03   -.172E+00 0.145E+00 0.111E+00
   0.599E+03 -.330E+03 -.234E+03   -.600E+03 0.330E+03 0.234E+03   0.238E+00 -.130E+00 -.119E+00
   0.154E+01 0.122E+00 -.704E+03   -.159E+01 -.152E+00 0.704E+03   0.495E-01 0.283E-01 -.165E+00
   0.153E+01 0.462E+00 0.721E+03   -.150E+01 -.481E+00 -.721E+03   -.234E-01 0.253E-01 0.194E+00
   0.888E+03 0.521E+03 0.370E+03   -.886E+03 -.520E+03 -.370E+03   -.204E+01 -.119E+01 -.857E+00
   -.648E+03 -.382E+03 -.269E+03   0.652E+03 0.385E+03 0.271E+03   -.466E+01 -.266E+01 -.197E+01
   0.237E+02 -.102E+03 0.212E+02   -.266E+02 0.107E+03 -.212E+02   0.297E+01 -.512E+01 0.953E-02
   -.244E+02 0.102E+03 -.213E+02   0.274E+02 -.107E+03 0.213E+02   -.299E+01 0.511E+01 -.591E-02
   0.744E+02 0.439E+02 0.716E+02   -.775E+02 -.457E+02 -.762E+02   0.306E+01 0.181E+01 0.462E+01
   -.788E+02 -.466E+02 -.590E+02   0.818E+02 0.484E+02 0.638E+02   -.300E+01 -.178E+01 -.474E+01
   -.775E+02 0.701E+02 0.216E+02   0.805E+02 -.751E+02 -.217E+02   -.304E+01 0.507E+01 0.377E-01
   0.777E+02 -.708E+02 -.218E+02   -.807E+02 0.758E+02 0.219E+02   0.307E+01 -.505E+01 -.726E-01
   -.237E+02 -.140E+02 -.102E+03   0.266E+02 0.157E+02 0.107E+03   -.295E+01 -.174E+01 -.482E+01
   0.215E+02 0.127E+02 0.105E+03   -.244E+02 -.145E+02 -.110E+03   0.293E+01 0.173E+01 0.483E+01
   0.298E+00 0.271E+02 -.103E+03   -.301E+00 -.305E+02 0.108E+03   -.161E-03 0.343E+01 -.482E+01
   -.498E+00 -.276E+02 0.103E+03   0.512E+00 0.310E+02 -.108E+03   -.130E-01 -.339E+01 0.485E+01
   -.775E+02 0.433E+02 0.592E+02   0.806E+02 -.450E+02 -.640E+02   -.306E+01 0.169E+01 0.477E+01
   0.776E+02 -.436E+02 -.600E+02   -.807E+02 0.453E+02 0.648E+02   0.306E+01 -.170E+01 -.476E+01
   -.998E+02 0.282E+02 0.201E+02   0.106E+03 -.281E+02 -.201E+02   -.591E+01 -.716E-01 -.511E-01
   0.101E+03 -.313E+02 -.223E+02   -.107E+03 0.312E+02 0.223E+02   0.590E+01 0.514E-01 0.298E-01
   0.745E+02 0.820E+02 0.181E+02   -.776E+02 -.870E+02 -.183E+02   0.305E+01 0.496E+01 0.190E+00
   -.790E+02 -.708E+02 -.248E+02   0.820E+02 0.758E+02 0.250E+02   -.302E+01 -.505E+01 -.137E+00
   0.108E+03 0.252E+02 0.179E+02   -.114E+03 -.255E+02 -.181E+02   0.582E+01 0.248E+00 0.174E+00
   -.100E+03 -.344E+02 -.246E+02   0.106E+03 0.346E+02 0.247E+02   -.588E+01 -.151E+00 -.113E+00
   0.236E+02 -.128E+02 -.103E+03   -.266E+02 0.145E+02 0.108E+03   0.299E+01 -.166E+01 -.482E+01
   -.244E+02 0.130E+02 0.103E+03   0.273E+02 -.147E+02 -.108E+03   -.299E+01 0.166E+01 0.483E+01
   0.734E-02 -.888E+02 0.590E+02   0.528E-02 0.923E+02 -.638E+02   -.128E-01 -.351E+01 0.476E+01
   0.148E+00 0.891E+02 -.595E+02   -.161E+00 -.926E+02 0.643E+02   0.176E-01 0.348E+01 -.478E+01
   -.238E+02 -.101E+03 0.198E+02   0.267E+02 0.106E+03 -.198E+02   -.293E+01 -.514E+01 -.555E-01
   0.218E+02 0.103E+03 -.226E+02   -.247E+02 -.109E+03 0.225E+02   0.294E+01 0.512E+01 0.487E-01
   -.119E+03 -.198E+03 0.139E+03   0.122E+03 0.199E+03 -.141E+03   -.319E+01 -.109E+01 0.239E+01
   0.121E+03 0.201E+03 -.140E+03   -.124E+03 -.202E+03 0.143E+03   0.323E+01 0.111E+01 -.245E+01
   0.242E+03 0.142E+03 -.307E+02   -.244E+03 -.144E+03 0.334E+02   0.214E+01 0.129E+01 -.272E+01
   -.236E+03 -.139E+03 0.617E+02   0.239E+03 0.141E+03 -.644E+02   -.236E+01 -.142E+01 0.267E+01
   -.231E+03 -.672E+01 0.140E+03   0.234E+03 0.900E+01 -.142E+03   -.249E+01 -.226E+01 0.238E+01
   0.235E+03 0.683E+01 -.141E+03   -.237E+03 -.911E+01 0.143E+03   0.252E+01 0.228E+01 -.244E+01
   0.123E+03 0.725E+02 -.224E+03   -.126E+03 -.744E+02 0.226E+03   0.316E+01 0.190E+01 -.176E+01
   -.124E+03 -.729E+02 0.240E+03   0.128E+03 0.748E+02 -.242E+03   -.325E+01 -.195E+01 0.173E+01
   0.141E+01 -.136E+03 -.233E+03   -.151E+01 0.140E+03 0.235E+03   0.962E-01 -.372E+01 -.182E+01
   0.252E+00 0.138E+03 0.236E+03   -.140E+00 -.141E+03 -.238E+03   -.110E+00 0.376E+01 0.186E+01
   -.232E+03 0.130E+03 -.514E+02   0.234E+03 -.132E+03 0.544E+02   -.248E+01 0.152E+01 -.291E+01
   0.235E+03 -.131E+03 0.517E+02   -.237E+03 0.133E+03 -.547E+02   0.252E+01 -.156E+01 0.294E+01
   -.106E+03 0.199E+03 0.142E+03   0.106E+03 -.202E+03 -.144E+03   0.627E+00 0.327E+01 0.233E+01
   0.119E+03 -.207E+03 -.147E+03   -.118E+03 0.210E+03 0.150E+03   -.703E+00 -.332E+01 -.238E+01
   0.242E+03 0.165E+02 0.144E+03   -.244E+03 -.144E+02 -.146E+03   0.215E+01 -.215E+01 0.211E+01
   -.236E+03 0.135E+02 -.152E+03   0.238E+03 -.155E+02 0.154E+03   -.236E+01 0.206E+01 -.222E+01
   0.131E+03 0.203E+03 0.145E+03   -.131E+03 -.206E+03 -.147E+03   -.838E+00 0.293E+01 0.209E+01
   -.102E+03 -.213E+03 -.151E+03   0.101E+03 0.216E+03 0.153E+03   0.661E+00 -.308E+01 -.221E+01
   -.119E+03 0.677E+02 -.232E+03   0.122E+03 -.696E+02 0.234E+03   -.319E+01 0.192E+01 -.181E+01
   0.120E+03 -.681E+02 0.235E+03   -.124E+03 0.701E+02 -.237E+03   0.323E+01 -.195E+01 0.185E+01
   0.122E+01 -.265E+03 -.526E+02   -.133E+01 0.268E+03 0.555E+02   0.102E+00 -.291E+01 -.292E+01
   0.681E+00 0.268E+03 0.536E+02   -.563E+00 -.271E+03 -.565E+02   -.117E+00 0.297E+01 0.296E+01
   0.123E+03 -.189E+03 0.141E+03   -.126E+03 0.190E+03 -.143E+03   0.316E+01 -.105E+01 0.235E+01
   -.123E+03 0.203E+03 -.148E+03   0.127E+03 -.204E+03 0.150E+03   -.325E+01 0.101E+01 -.241E+01
   0.278E+02 -.252E+03 0.692E+02   -.296E+02 0.255E+03 -.692E+02   0.181E+01 -.316E+01 0.172E-01
   -.285E+02 0.254E+03 -.702E+02   0.303E+02 -.257E+03 0.702E+02   -.176E+01 0.313E+01 -.310E-01
   0.205E+03 0.121E+03 0.146E+03   -.206E+03 -.121E+03 -.149E+03   0.134E+01 0.792E+00 0.233E+01
   -.211E+03 -.125E+03 -.109E+03   0.213E+03 0.126E+03 0.112E+03   -.167E+01 -.989E+00 -.272E+01
   -.207E+03 0.147E+03 0.704E+02   0.209E+03 -.150E+03 -.704E+02   -.188E+01 0.310E+01 0.339E-01
   0.209E+03 -.148E+03 -.713E+02   -.210E+03 0.151E+03 0.714E+02   0.192E+01 -.306E+01 -.663E-01
   -.267E+02 -.160E+02 -.253E+03   0.285E+02 0.170E+02 0.256E+03   -.180E+01 -.106E+01 -.289E+01
   0.211E+02 0.128E+02 0.269E+03   -.229E+02 -.138E+02 -.272E+03   0.175E+01 0.103E+01 0.294E+01
   -.219E+00 0.326E+02 -.261E+03   0.216E+00 -.347E+02 0.264E+03   0.185E-02 0.209E+01 -.299E+01
   0.309E+00 -.329E+02 0.263E+03   -.318E+00 0.349E+02 -.266E+03   0.941E-02 -.202E+01 0.300E+01
   -.208E+03 0.115E+03 0.116E+03   0.209E+03 -.116E+03 -.119E+03   -.189E+01 0.104E+01 0.291E+01
   0.208E+03 -.116E+03 -.117E+03   -.210E+03 0.117E+03 0.120E+03   0.190E+01 -.105E+01 -.285E+01
   -.227E+03 0.952E+02 0.678E+02   0.231E+03 -.951E+02 -.678E+02   -.355E+01 -.703E-01 -.478E-01
   0.237E+03 -.107E+03 -.757E+02   -.241E+03 0.107E+03 0.757E+02   0.355E+01 0.109E-01 0.900E-02
   0.205E+03 0.177E+03 0.661E+02   -.206E+03 -.180E+03 -.660E+02   0.134E+01 0.246E+01 -.183E-01
   -.211E+03 -.144E+03 -.825E+02   0.213E+03 0.147E+03 0.825E+02   -.168E+01 -.291E+01 -.525E-01
   0.254E+03 0.928E+02 0.660E+02   -.257E+03 -.928E+02 -.659E+02   0.279E+01 -.290E-01 -.205E-01
   -.228E+03 -.115E+03 -.814E+02   0.231E+03 0.115E+03 0.814E+02   -.335E+01 -.487E-01 -.305E-01
   0.275E+02 -.158E+02 -.260E+03   -.294E+02 0.168E+02 0.263E+03   0.182E+01 -.101E+01 -.299E+01
   -.285E+02 0.156E+02 0.262E+03   0.302E+02 -.165E+02 -.265E+03   -.177E+01 0.986E+00 0.298E+01
   -.865E+00 -.237E+03 0.115E+03   0.869E+00 0.239E+03 -.118E+03   -.461E-02 -.217E+01 0.291E+01
   0.164E+01 0.238E+03 -.116E+03   -.166E+01 -.241E+03 0.119E+03   0.245E-01 0.218E+01 -.288E+01
   -.270E+02 -.245E+03 0.668E+02   0.288E+02 0.248E+03 -.667E+02   -.179E+01 -.308E+01 -.608E-01
   0.221E+02 0.258E+03 -.764E+02   -.239E+02 -.261E+03 0.764E+02   0.177E+01 0.311E+01 0.117E-01
   0.225E+02 -.801E+02 0.114E+02   -.261E+02 0.754E+02 -.742E+01   0.361E+01 0.474E+01 -.405E+01
   -.234E+02 0.811E+02 -.128E+02   0.269E+02 -.764E+02 0.875E+01   -.354E+01 -.469E+01 0.404E+01
   0.553E+02 0.323E+02 0.685E+02   -.494E+02 -.288E+02 -.705E+02   -.589E+01 -.352E+01 0.204E+01
   -.631E+02 -.370E+02 -.470E+02   0.573E+02 0.336E+02 0.491E+02   0.584E+01 0.349E+01 -.215E+01
   -.602E+02 0.602E+02 0.118E+02   0.544E+02 -.611E+02 -.782E+01   0.587E+01 0.919E+00 -.406E+01
   0.590E+02 -.596E+02 -.127E+02   -.532E+02 0.604E+02 0.869E+01   -.584E+01 -.883E+00 0.408E+01
   -.247E+02 -.149E+02 -.716E+02   0.284E+02 0.171E+02 0.659E+02   -.368E+01 -.221E+01 0.574E+01
   0.173E+02 0.105E+02 0.885E+02   -.209E+02 -.127E+02 -.827E+02   0.364E+01 0.219E+01 -.581E+01
   -.198E+01 0.277E+02 -.804E+02   0.220E+01 -.320E+02 0.747E+02   -.221E+00 0.426E+01 0.579E+01
   0.121E+01 -.272E+02 0.798E+02   -.149E+01 0.314E+02 -.741E+02   0.280E+00 -.423E+01 -.578E+01
   -.600E+02 0.309E+02 0.528E+02   0.542E+02 -.274E+02 -.550E+02   0.587E+01 -.355E+01 0.220E+01
   0.593E+02 -.317E+02 -.530E+02   -.535E+02 0.282E+02 0.552E+02   -.582E+01 0.355E+01 -.216E+01
   -.762E+02 0.135E+02 0.933E+01   0.739E+02 -.805E+01 -.541E+01   0.230E+01 -.553E+01 -.395E+01
   0.854E+02 -.268E+02 -.189E+02   -.830E+02 0.214E+02 0.150E+02   -.239E+01 0.552E+01 0.397E+01
   0.555E+02 0.754E+02 0.814E+01   -.497E+02 -.762E+02 -.419E+01   -.589E+01 0.784E+00 -.398E+01
   -.627E+02 -.558E+02 -.199E+02   0.569E+02 0.567E+02 0.160E+02   0.587E+01 -.902E+00 0.398E+01
   0.922E+02 0.120E+02 0.819E+01   -.901E+02 -.654E+01 -.426E+01   -.221E+01 -.553E+01 -.396E+01
   -.795E+02 -.278E+02 -.196E+02   0.774E+02 0.223E+02 0.156E+02   0.209E+01 0.553E+01 0.398E+01
   0.225E+02 -.148E+02 -.800E+02   -.260E+02 0.171E+02 0.742E+02   0.360E+01 -.229E+01 0.580E+01
   -.233E+02 0.141E+02 0.800E+02   0.268E+02 -.164E+02 -.743E+02   -.354E+01 0.228E+01 -.577E+01
   -.231E+01 -.667E+02 0.519E+02   0.250E+01 0.598E+02 -.541E+02   -.198E+00 0.687E+01 0.219E+01
   0.177E+01 0.677E+02 -.525E+02   -.202E+01 -.609E+02 0.546E+02   0.260E+00 -.681E+01 -.216E+01
   -.248E+02 -.722E+02 0.905E+01   0.285E+02 0.675E+02 -.510E+01   -.368E+01 0.470E+01 -.398E+01
   0.179E+02 0.875E+02 -.196E+02   -.215E+02 -.827E+02 0.156E+02   0.365E+01 -.478E+01 0.395E+01
   -.939E+02 -.316E+03 0.164E+03   0.774E+02 0.335E+03 -.161E+03   0.165E+02 -.190E+02 -.336E+01
   0.101E+03 0.324E+03 -.165E+03   -.847E+02 -.343E+03 0.161E+03   -.164E+02 0.190E+02 0.338E+01
   0.365E+03 0.214E+03 0.154E+02   -.374E+03 -.219E+03 -.399E+02   0.893E+01 0.521E+01 0.246E+02
   -.319E+03 -.187E+03 0.889E+01   0.328E+03 0.192E+03 0.162E+02   -.863E+01 -.505E+01 -.251E+02
   -.323E+03 0.718E+02 0.166E+03   0.331E+03 -.955E+02 -.162E+03   -.866E+01 0.237E+02 -.323E+01
   0.335E+03 -.706E+02 -.166E+03   -.343E+03 0.941E+02 0.163E+03   0.881E+01 -.236E+02 0.320E+01
   0.102E+03 0.587E+02 -.348E+03   -.861E+02 -.490E+02 0.364E+03   -.163E+02 -.967E+01 -.165E+02
   -.984E+02 -.559E+02 0.362E+03   0.822E+02 0.463E+02 -.379E+03   0.162E+02 0.959E+01 0.168E+02
   0.212E+01 -.107E+03 -.351E+03   -.203E+01 0.884E+02 0.368E+03   -.963E-01 0.190E+02 -.168E+02
   0.361E+01 0.112E+03 0.361E+03   -.375E+01 -.936E+02 -.378E+03   0.146E+00 -.188E+02 0.169E+02
   -.323E+03 0.180E+03 0.141E+02   0.332E+03 -.185E+03 -.375E+02   -.871E+01 0.463E+01 0.234E+02
   0.335E+03 -.181E+03 -.128E+02   -.343E+03 0.186E+03 0.360E+02   0.881E+01 -.461E+01 -.233E+02
   -.224E+03 0.239E+03 0.171E+03   0.248E+03 -.234E+03 -.168E+03   -.243E+02 -.518E+01 -.368E+01
   0.239E+03 -.243E+03 -.173E+03   -.263E+03 0.238E+03 0.169E+03   0.245E+02 0.491E+01 0.350E+01
   0.365E+03 0.836E+02 0.197E+03   -.374E+03 -.109E+03 -.194E+03   0.890E+01 0.250E+02 -.309E+01
   -.319E+03 -.523E+02 -.180E+03   0.327E+03 0.776E+02 0.176E+03   -.867E+01 -.254E+02 0.339E+01
   0.250E+03 0.277E+03 0.198E+03   -.276E+03 -.272E+03 -.195E+03   0.261E+02 -.438E+01 -.312E+01
   -.200E+03 -.253E+03 -.179E+03   0.226E+03 0.248E+03 0.176E+03   -.264E+02 0.481E+01 0.347E+01
   -.942E+02 0.531E+02 -.351E+03   0.777E+02 -.438E+02 0.367E+03   0.165E+02 -.936E+01 -.168E+02
   0.100E+03 -.518E+02 0.360E+03   -.841E+02 0.424E+02 -.377E+03   -.164E+02 0.933E+01 0.169E+02
   0.152E+01 -.369E+03 0.126E+02   -.139E+01 0.379E+03 -.360E+02   -.140E+00 -.989E+01 0.234E+02
   0.436E+01 0.378E+03 -.104E+02   -.457E+01 -.388E+03 0.336E+02   0.214E+00 0.990E+01 -.233E+02
   0.102E+03 -.311E+03 0.169E+03   -.857E+02 0.330E+03 -.165E+03   -.163E+02 -.188E+02 -.378E+01
   -.976E+02 0.325E+03 -.171E+03   0.815E+02 -.343E+03 0.167E+03   0.162E+02 0.190E+02 0.362E+01
   -.104E+03 -.601E+02 0.767E+02   0.827E+02 0.474E+02 -.587E+02   0.214E+02 0.127E+02 -.180E+02
   0.117E+03 0.667E+02 -.746E+02   -.959E+02 -.540E+02 0.564E+02   -.213E+02 -.127E+02 0.182E+02
   0.115E+03 0.645E+02 -.865E+02   -.938E+02 -.520E+02 0.688E+02   -.208E+02 -.125E+02 0.178E+02
   -.107E+03 -.594E+02 0.975E+02   0.854E+02 0.468E+02 -.801E+02   0.212E+02 0.127E+02 -.175E+02
   -.187E+01 -.116E+03 -.819E+02   0.263E+01 0.912E+02 0.640E+02   -.770E+00 0.250E+02 0.180E+02
   0.111E+02 0.124E+03 0.887E+02   -.120E+02 -.994E+02 -.709E+02   0.847E+00 -.251E+02 -.179E+02
   -.104E+03 0.528E+02 -.807E+02   0.828E+02 -.399E+02 0.628E+02   0.214E+02 -.130E+02 0.179E+02
   0.117E+03 -.501E+02 0.873E+02   -.953E+02 0.370E+02 -.694E+02   -.213E+02 0.131E+02 -.180E+02
   0.555E+00 0.128E+03 0.920E+02   -.147E+01 -.104E+03 -.746E+02   0.913E+00 -.245E+02 -.175E+02
   0.142E+02 -.127E+03 -.895E+02   -.137E+02 0.103E+03 0.719E+02   -.474E+00 0.246E+02 0.176E+02
   0.115E+03 -.622E+02 0.896E+02   -.941E+02 0.496E+02 -.721E+02   -.208E+02 0.127E+02 -.175E+02
   -.106E+03 0.731E+02 -.877E+02   0.852E+02 -.608E+02 0.700E+02   0.211E+02 -.124E+02 0.177E+02
   -.604E+01 -.617E+03 0.206E+03   0.609E+01 0.620E+03 -.207E+03   -.502E-01 -.273E+01 0.906E+00
   -.488E+01 0.624E+03 -.213E+03   0.490E+01 -.627E+03 0.214E+03   -.208E-01 0.270E+01 -.902E+00
   -.543E+03 0.293E+03 0.208E+03   0.545E+03 -.294E+03 -.209E+03   -.241E+01 0.128E+01 0.908E+00
   0.545E+03 -.303E+03 -.217E+03   -.547E+03 0.304E+03 0.218E+03   0.237E+01 -.127E+01 -.939E+00
   -.594E+01 -.354E+01 -.651E+03   0.599E+01 0.356E+01 0.653E+03   -.521E-01 -.217E-01 -.287E+01
   -.358E+01 -.525E+00 0.660E+03   0.359E+01 0.513E+00 -.663E+03   0.477E-02 0.256E-01 0.285E+01
   -.199E+03 0.334E+03 -.122E+01   0.222E+03 -.374E+03 0.126E+01   -.237E+02 0.399E+02 -.417E-01
   0.196E+03 -.334E+03 -.320E+01   -.220E+03 0.374E+03 0.359E+01   0.237E+02 -.400E+02 -.379E+00
   0.184E+03 0.109E+03 0.336E+03   -.208E+03 -.123E+03 -.373E+03   0.232E+02 0.138E+02 0.375E+02
   -.198E+03 -.117E+03 -.306E+03   0.221E+03 0.131E+03 0.343E+03   -.233E+02 -.138E+02 -.375E+02
   -.512E+01 -.225E+03 0.315E+03   0.565E+01 0.252E+03 -.353E+03   -.537E+00 -.270E+02 0.378E+02
   -.189E+01 0.226E+03 -.315E+03   0.205E+01 -.253E+03 0.353E+03   -.157E+00 0.272E+02 -.377E+02
   0.196E+03 -.111E+03 -.315E+03   -.220E+03 0.124E+03 0.353E+03   0.238E+02 -.133E+02 -.376E+02
   -.198E+03 0.108E+03 0.315E+03   0.222E+03 -.121E+03 -.353E+03   -.237E+02 0.131E+02 0.377E+02
   0.398E+03 -.950E+01 -.794E+01   -.444E+03 0.865E+01 0.747E+01   0.462E+02 0.841E+00 0.470E+00
   -.382E+03 -.133E+02 -.105E+02   0.428E+03 0.140E+02 0.112E+02   -.463E+02 -.754E+00 -.666E+00
   0.185E+03 0.353E+03 -.652E+01   -.208E+03 -.393E+03 0.575E+01   0.232E+02 0.400E+02 0.768E+00
   -.199E+03 -.326E+03 -.887E+01   0.223E+03 0.366E+03 0.932E+01   -.235E+02 -.399E+02 -.446E+00
   -.582E+03 -.338E+03 -.244E+03   0.599E+03 0.347E+03 0.251E+03   -.171E+02 -.979E+01 -.724E+01
 -----------------------------------------------------------------------------------------------
   0.257E+02 0.147E+02 0.102E+02   -.227E-12 0.000E+00 -.995E-12   -.257E+02 -.147E+02 -.102E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.74573      6.35508      4.54308        -0.001221     -0.007401      0.001531
     32.31389     19.08764     13.67189        -0.002607      0.004193      0.002342
     10.77311      9.67499      3.42151        -0.000537     -0.010808     -0.000194
     32.31324     15.79801     14.79751         0.000174      0.014190     -0.001573
     13.65981      4.76710      3.41294        -0.003846     -0.005143      0.000463
     29.44117     20.67640     14.80731         0.003882     -0.002375      0.000139
     10.77015      6.36361      8.04888        -0.002906     -0.003412     -0.000907
     32.31326     19.08900     10.19799         0.000696      0.002516      0.001060
      8.17517      4.84098      3.46725        -0.006092     -0.005996     -0.001756
     35.25000     20.81327     14.90581         0.009074      0.007180      0.003422
     13.33165     10.82850      1.40362        -0.007181     -0.000354      0.003597
     29.75971     14.61852     16.83551         0.006269     -0.005860     -0.003482
      5.63821      3.32206      5.75222        -0.005195     -0.002009      0.004207
     37.41217     22.10906     12.59640         0.002291     -0.000770      0.002974
     15.91170      6.45932      1.38982        -0.002125      0.003273     -0.000536
     27.16532     18.97839     16.86040         0.007522     -0.000758     -0.005849
      8.20124      4.83364      9.85254        -0.000173      0.000462      0.000569
     34.87222     20.60950      8.47075         0.002910      0.000802      0.002162
     10.68568      9.33352      9.80479        -0.002197      0.003991     -0.003033
     32.40592     16.09463      8.41340         0.001267      0.009591      0.001103
     15.91163      3.39968      5.67964         0.001206     -0.000988      0.001396
     27.16312     22.06888     12.53508        -0.000355     -0.000442      0.000187
     13.45640      1.92112      1.37590         0.000168     -0.000605     -0.000700
     29.69828     23.48247     16.81714         0.003413     -0.001042     -0.000921
      5.64221      6.50323      1.29806        -0.002697      0.007052     -0.002728
     37.40934     19.04844     16.87950        -0.001753      0.009159     -0.006264
      8.39200      1.81654      1.30262        -0.000325     -0.005474     -0.004822
     34.76868     23.55735     16.86957         0.002938     -0.000883     -0.001451
     13.31932      4.83675      9.79771         0.000461     -0.000702      0.001607
     29.75639     20.63104      8.41847        -0.001154      0.001179     -0.000342
     10.69202     12.30238      5.68965        -0.000005     -0.005473     -0.008639
     32.39346     13.14293     12.54013         0.004208      0.002563     -0.001199
      8.19644     10.87804      1.38212         0.009281     -0.000435      0.004581
     34.86148     14.66334     16.81129         0.003397      0.005006     -0.006390
     13.41951      8.75477      2.10979        -0.005501      0.000010      0.001371
     29.65919     16.68969     16.12551         0.008570     -0.005725     -0.003098
      7.41036      4.37634      6.50894        -0.002823     -0.001281     -0.001002
     35.64794     21.05945     11.81974         0.001030      0.001566      0.000343
     14.14003      7.53381      2.10597         0.001282      0.001731     -0.003263
     28.93656     17.90968     16.13068        -0.011298      0.005859      0.005057
      8.12260      4.79592      7.66168        -0.000697     -0.000532     -0.000288
     34.94456     20.64454     10.65984         0.000954      0.001135      0.001474
     10.71957      9.42346      7.61510        -0.002544     -0.001630      0.002709
     32.36130     16.01578     10.60416         0.001748     -0.002403     -0.003161
     14.13862      4.42827      6.45668        -0.001019     -0.002137     -0.000249
     28.93412     21.03459     11.75999        -0.000495     -0.000048     -0.003059
     11.60249      2.87411      2.05692        -0.001257     -0.001045     -0.000020
     31.54661     22.52687     16.12974         0.003307     -0.000417      0.000768
      7.41390      7.56668      2.04305        -0.004716     -0.002475     -0.001194
     35.64144     17.97529     16.14257         0.006517      0.002630      0.000432
     10.18423      2.84962      2.03976        -0.003121     -0.002416     -0.001348
     32.96522     22.54172     16.13978         0.002454     -0.000251      0.000779
     13.41579      4.82864      7.60852        -0.001586     -0.001873      0.000961
     29.65736     20.63418     10.60772        -0.000654     -0.000025     -0.001037
     10.72085     10.25070      6.46387        -0.001661     -0.002577     -0.000709
     32.35909     15.19019     11.75695         0.001726     -0.001462      0.006620
      8.12474      8.79416      2.06382         0.001371     -0.002252      0.001154
     34.93724     16.74400     16.12822        -0.005755     -0.001950     -0.003956
     13.87451      9.88379      1.40909        -0.001709     -0.003269      0.001262
     29.21252     15.56051     16.83148         0.004056     -0.005082     -0.001950
      6.20711      3.65839      6.61772        -0.003624     -0.000879      0.003000
     36.85361     21.77867     11.72076         0.001178     -0.000901      0.002621
     15.34702      7.39138      1.40069         0.003877      0.002243     -0.003953
     27.73449     18.04935     16.84387         0.010150     -0.006347     -0.004967
      7.66121      4.51576      8.96095        -0.000786      0.000291      0.001102
     35.40895     20.92593      9.36492         0.001363     -0.000151      0.002155
     10.68637      9.96011      8.91307        -0.001847      0.002967      0.000519
     32.40300     15.47459      9.30915         0.001250      0.003251      0.004308
     15.34464      3.71387      6.55557         0.000796     -0.000623      0.001510
     27.73106     21.75354     11.66033         0.000945     -0.001866      0.000323
     12.36667      1.91264      1.36989         0.000019     -0.001530     -0.001635
     30.78810     23.48722     16.81933         0.002643     -0.002304     -0.000712
      6.20943      7.43233      1.33161        -0.004813      0.003873     -0.003258
     36.84808     18.11466     16.85247        -0.003977      0.001552     -0.005874
      9.47965      1.86013      1.33318         0.000158     -0.004207     -0.003966
     33.67939     23.52697     16.84695         0.002174     -0.003213     -0.001135
     13.86664      4.53315      8.90569         0.000681     -0.000837      0.001142
     29.20934     20.93420      9.31073         0.000233     -0.001317      0.001241
     10.69021     11.65143      6.56338        -0.000761     -0.002367     -0.002359
     32.39628     13.78909     11.66275         0.003291     -0.000505      0.000864
      7.66043      9.92939      1.37514         0.002383     -0.000837      0.001489
     35.39987     15.61096     16.81685         0.002062     -0.000187     -0.004108
     15.05906      9.73440      0.71415        -0.006943      0.000572      0.003905
     28.03098     15.70545     17.53283        -0.007021      0.006128      0.001175
      5.75856      3.38613      7.89631        -0.001380      0.000194      0.002612
     37.30802     22.05367     10.44236         0.001261     -0.000862      0.002780
     15.78598      8.50519      0.70992         0.006445      0.001967     -0.005409
     27.30278     16.93450     17.53764        -0.011482      0.008491      0.003942
      6.47611      3.80949      9.05566         0.000015      0.000581      0.002029
     36.59312     21.63163      9.27959         0.001592     -0.000379      0.001641
     10.65068     11.33849      9.00245        -0.001021      0.002797      0.000924
     32.44633     14.09623      9.22442         0.000874      0.000528     -0.003437
     15.77985      3.42275      7.83495         0.000864      0.000137      0.000145
     27.29736     22.04807     10.38087         0.000194     -0.001024     -0.000197
     11.66263      0.94394      0.67743         0.001721     -0.000976     -0.001761
     31.49921     24.44947     17.51031         0.002265     -0.001473     -0.000258
      5.75813      8.55101      0.65749        -0.003752      0.004821     -0.003322
     37.30228     16.99432     17.52582         0.005490      0.005926     -0.000467
     10.23529      0.91914      0.66004         0.001304     -0.002117     -0.002686
     32.92764     24.47074     17.52523         0.002425     -0.002223     -0.000921
     15.05086      3.82707      8.99456        -0.000018      0.000286      0.000816
     28.02674     21.64356      9.22079        -0.000401     -0.000419      0.000968
     10.65379     12.17186      7.84275        -0.001678      0.001366     -0.004780
     32.44232     13.26356     10.38528         0.002479     -0.001712     -0.004614
      6.47555      9.78511      0.67750         0.002825      0.004636      0.002075
     36.58606     15.75835     17.50849         0.005931      0.003446     -0.001554
     12.30609      8.55266      2.87439        -0.000456     -0.000915     -0.004179
     30.76654     16.89248     15.35221        -0.007937      0.000487      0.006090
      8.11580      4.80104      5.42017        -0.001915     -0.003186      0.000005
     34.92481     20.62528     12.89749        -0.000838      0.003532      0.003843
     13.42599      6.65375      2.86885        -0.005402     -0.001343     -0.000524
     29.64388     18.78884     15.36007         0.013137     -0.000671     -0.006452
      9.23044      5.45733      7.21603        -0.003055     -0.004469     -0.001276
     33.83307     19.98152     11.09196         0.000291      0.004046      0.000912
     10.74752      8.13243      7.17124        -0.004839     -0.003883      0.000777
     32.32660     17.30760     11.04590        -0.000776     -0.000226      0.006328
     13.42721      4.86499      5.37468        -0.003714     -0.005980      0.001140
     29.64221     20.59093     12.84176         0.000378      0.001123     -0.001078
     11.96454      3.94589      2.82208        -0.004322     -0.004540      0.000103
     31.17152     21.45939     15.36550         0.002430      0.000776      0.000783
      8.12123      6.67650      2.79753        -0.002016     -0.004384      0.001351
     34.92017     18.85319     15.38054        -0.006049      0.002439     -0.002631
      9.75157      3.90299      2.79184        -0.002284     -0.004030     -0.000008
     33.37780     21.48119     15.37990         0.005000     -0.002394     -0.000961
     12.30403      5.48682      7.16649        -0.002826     -0.006669      0.000140
     30.76535     19.96962     11.05045         0.001058      0.000261     -0.000831
     10.74927      9.41827      5.38116        -0.003457     -0.002398      0.003924
     32.32432     16.02559     12.83728        -0.000646     -0.000952     -0.001987
      9.23384      8.58979      2.83305        -0.005254     -0.005409     -0.002781
     33.82744     16.93709     15.35822         0.002192      0.003800      0.003561
     12.33532      7.28917      3.31195        -0.005234     -0.001203     -0.002501
     30.73196     18.15399     14.91116         0.011227     -0.004446     -0.003234
      9.20070      5.44485      5.87534        -0.001266     -0.004970      0.000131
     33.85214     19.98866     12.42991        -0.003472      0.004841      0.000558
     10.76273      8.15963      5.83427        -0.005471     -0.003723      0.001129
     32.30727     17.28267     12.38233        -0.001620      0.000645      0.006786
     12.33591      5.49139      5.82960        -0.004812     -0.008967      0.000847
     30.73084     19.96108     12.38673         0.001747      0.002482     -0.000474
     10.83964      4.54080      3.24663        -0.002493     -0.005198      0.001385
     32.28764     20.85872     14.93498         0.000476      0.000021     -0.002175
      9.20567      7.31750      3.25669        -0.001508     -0.004053      0.000386
     33.84798     18.20453     14.92936        -0.009251     -0.000554     -0.000958
     10.80842     11.72845      2.73684        -0.002792     -0.002851     -0.000763
     32.34116     13.75304     15.49992         0.005329      0.001801      0.011578
     15.47246      3.80248      2.72629        -0.003168     -0.000982     -0.001333
     27.65823     21.66452     15.52902         0.008009      0.016065      0.004386
     10.80589      6.37878     10.21390        -0.003080     -0.000517     -0.000889
     32.32934     19.08992      8.03530         0.011258      0.012858     -0.001911
     16.96652      8.38944      0.00419        -0.003077      0.013044     -0.001589
     15.52047     10.82930      0.01363        -0.012190     -0.000492      0.011143
     37.06665     21.91768      8.01582        -0.000214      0.000429      0.006986
     38.48959     22.75776     10.32096         0.000613      0.000552      0.004300
     10.61963     13.54533      7.96280        -0.004774     -0.003709     -0.005392
     10.61034     11.89096     10.26641         0.000981     -0.000144     -0.005384
     15.51080      3.52067     10.25906         0.000053      0.000600      0.000293
     16.95912      2.71684      7.95749         0.001309      0.001452      0.000154
     30.77213     25.40116     18.19530         0.005591     -0.004486     -0.003096
     33.60763     25.44647     18.22729         0.003952     -0.002396     -0.002552
     37.06154     14.65609     18.18862         0.002753      0.011249     -0.001340
     16.60932     17.10817     18.22406         0.002105      0.005692      0.009365
     36.67176     21.63083     15.50749         0.013966      0.010841      0.006847
 -----------------------------------------------------------------------------------
    total drift:                               -0.003057     -0.001551     -0.000485


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1184.00099129 eV

  energy  without entropy=    -1184.00097354  energy(sigma->0) =    -1184.00098242
 


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


    POTLOK:  cpu time    2.3657: real time    2.3683


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


 stress matrix after NEB project (eV)
     -4.15867      0.37984      0.29072
      0.37984     -5.16588      0.24140
      0.29072      0.24139     -5.45351
  FORCES: max atom, RMS     0.018959    0.006852
  FORCE total and by dimension    0.086938    0.016065
  Stress total and by dimension    8.619500    5.453510
 writing wavefunctions
     LOOP+:  cpu time  232.7869: real time  233.6892
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.376   0.376   9.867  10.619
  2        0.387   0.403   9.876  10.666
  3        0.392   0.498   7.158   8.049
  4        0.394   0.501   7.155   8.050
  5        0.392   0.497   7.158   8.047
  6        0.392   0.497   7.153   8.042
  7        0.393   0.500   7.160   8.053
  8        0.394   0.501   7.155   8.050
  9        0.361   0.356   9.298  10.016
 10        0.422   0.518   9.024   9.964
 11        0.627   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.676
 13        0.634   0.047   0.000   0.681
 14        0.629   0.047   0.000   0.676
 15        0.627   0.048   0.000   0.675
 16        0.628   0.048   0.000   0.676
 17        0.628   0.048   0.000   0.676
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.628   0.048   0.000   0.676
 21        0.627   0.048   0.000   0.675
 22        0.628   0.048   0.000   0.676
 23        0.628   0.048   0.000   0.676
 24        0.628   0.048   0.000   0.676
 25        0.634   0.047   0.000   0.681
 26        0.629   0.047   0.000   0.676
 27        0.634   0.047   0.000   0.681
 28        0.629   0.047   0.000   0.676
 29        0.627   0.048   0.000   0.675
 30        0.628   0.048   0.000   0.676
 31        0.628   0.048   0.000   0.676
 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   2.667
 36        0.867   1.800   0.000   2.667
 37        0.867   1.801   0.000   2.668
 38        0.866   1.795   0.000   2.661
 39        0.867   1.799   0.000   2.666
 40        0.867   1.799   0.000   2.666
 41        0.866   1.798   0.000   2.664
 42        0.868   1.800   0.000   2.668
 43        0.867   1.800   0.000   2.667
 44        0.867   1.800   0.000   2.667
 45        0.867   1.799   0.000   2.666
 46        0.867   1.798   0.000   2.665
 47        0.866   1.797   0.000   2.663
 48        0.867   1.799   0.000   2.667
 49        0.867   1.801   0.000   2.668
 50        0.866   1.796   0.000   2.662
 51        0.867   1.801   0.000   2.668
 52        0.866   1.795   0.000   2.662
 53        0.867   1.800   0.000   2.668
 54        0.867   1.799   0.000   2.667
 55        0.867   1.800   0.000   2.667
 56        0.867   1.799   0.000   2.666
 57        0.866   1.798   0.000   2.664
 58        0.868   1.800   0.000   2.668
 59        0.863   1.799   0.000   2.661
 60        0.863   1.799   0.000   2.661
 61        0.861   1.798   0.000   2.660
 62        0.861   1.794   0.000   2.655
 63        0.862   1.797   0.000   2.660
 64        0.862   1.798   0.000   2.661
 65        0.862   1.795   0.000   2.657
 66        0.863   1.799   0.000   2.662
 67        0.863   1.798   0.000   2.661
 68        0.863   1.799   0.000   2.662
 69        0.862   1.797   0.000   2.660
 70        0.862   1.797   0.000   2.660
 71        0.862   1.794   0.000   2.656
 72        0.863   1.799   0.000   2.661
 73        0.861   1.799   0.000   2.660
 74        0.861   1.795   0.000   2.656
 75        0.861   1.799   0.000   2.660
 76        0.861   1.794   0.000   2.655
 77        0.863   1.798   0.000   2.661
 78        0.863   1.798   0.000   2.661
 79        0.863   1.798   0.000   2.661
 80        0.862   1.798   0.000   2.661
 81        0.862   1.796   0.000   2.658
 82        0.863   1.799   0.000   2.662
 83        0.851   1.737   0.000   2.588
 84        0.851   1.736   0.000   2.587
 85        0.851   1.737   0.000   2.588
 86        0.850   1.733   0.000   2.583
 87        0.851   1.735   0.000   2.586
 88        0.852   1.736   0.000   2.588
 89        0.850   1.734   0.000   2.585
 90        0.851   1.736   0.000   2.587
 91        0.851   1.736   0.000   2.587
 92        0.852   1.737   0.000   2.588
 93        0.851   1.735   0.000   2.586
 94        0.851   1.735   0.000   2.586
 95        0.850   1.734   0.000   2.584
 96        0.851   1.735   0.000   2.587
 97        0.851   1.737   0.000   2.588
 98        0.850   1.734   0.000   2.584
 99        0.851   1.737   0.000   2.588
100        0.850   1.733   0.000   2.583
101        0.851   1.736   0.000   2.587
102        0.851   1.736   0.000   2.587
103        0.851   1.737   0.000   2.588
104        0.851   1.736   0.000   2.587
105        0.851   1.735   0.000   2.586
106        0.851   1.736   0.000   2.587
107        1.243   2.626   0.000   3.869
108        1.243   2.627   0.000   3.870
109        1.243   2.609   0.000   3.853
110        1.244   2.610   0.000   3.854
111        1.243   2.625   0.000   3.868
112        1.242   2.626   0.000   3.868
113        1.242   2.627   0.000   3.869
114        1.243   2.628   0.000   3.871
115        1.243   2.627   0.000   3.869
116        1.243   2.628   0.000   3.870
117        1.242   2.625   0.000   3.867
118        1.242   2.625   0.000   3.868
119        1.242   2.625   0.000   3.867
120        1.243   2.627   0.000   3.869
121        1.243   2.610   0.000   3.853
122        1.244   2.611   0.000   3.855
123        1.243   2.610   0.000   3.853
124        1.244   2.611   0.000   3.855
125        1.243   2.627   0.000   3.870
126        1.243   2.627   0.000   3.870
127        1.242   2.626   0.000   3.868
128        1.242   2.627   0.000   3.870
129        1.242   2.626   0.000   3.868
130        1.243   2.628   0.000   3.871
131        1.256   2.554   0.000   3.810
132        1.256   2.555   0.000   3.812
133        1.256   2.546   0.000   3.802
134        1.256   2.559   0.000   3.815
135        1.256   2.554   0.000   3.810
136        1.256   2.556   0.000   3.812
137        1.256   2.553   0.000   3.809
138        1.256   2.555   0.000   3.811
139        1.256   2.546   0.000   3.802
140        1.256   2.558   0.000   3.815
141        1.256   2.547   0.000   3.803
142        1.256   2.559   0.000   3.815
143        1.596   3.520   0.000   5.116
144        1.597   3.519   0.000   5.116
145        1.596   3.520   0.000   5.116
146        1.597   3.519   0.000   5.115
147        1.596   3.520   0.000   5.116
148        1.597   3.519   0.000   5.116
149        1.560   3.584   0.000   5.144
150        1.560   3.586   0.000   5.147
151        1.560   3.586   0.000   5.146
152        1.560   3.582   0.000   5.142
153        1.560   3.586   0.000   5.147
154        1.560   3.585   0.000   5.145
155        1.560   3.585   0.000   5.145
156        1.560   3.585   0.000   5.145
157        1.560   3.586   0.000   5.145
158        1.560   3.582   0.000   5.142
159        1.560   3.586   0.000   5.145
160        1.560   3.584   0.000   5.143
161        1.595   3.181   0.000   4.776
------------------------------------------------
tot      155.706 294.655  81.005 531.367
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.001   0.001   0.001
  2       -0.000   0.001   0.002   0.002
  3        0.013   0.074   2.342   2.428
  4        0.013   0.075   2.350   2.438
  5        0.013   0.074   2.342   2.429
  6        0.013   0.074   2.352   2.439
  7        0.013   0.075   2.340   2.427
  8        0.013   0.075   2.349   2.437
  9        0.001   0.001   0.016   0.017
 10       -0.011  -0.016   0.653   0.626
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.001   0.000   0.000   0.001
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.001   0.000   0.000   0.001
 27        0.000   0.000   0.000   0.000
 28        0.001   0.000   0.000   0.001
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.002   0.006   0.000   0.007
 36        0.002   0.006   0.000   0.008
 37        0.001   0.002   0.000   0.002
 38        0.001   0.004   0.000   0.005
 39        0.002   0.006   0.000   0.007
 40        0.002   0.006   0.000   0.008
 41        0.001   0.004   0.000   0.005
 42        0.002   0.006   0.000   0.008
 43        0.002   0.006   0.000   0.007
 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        0.002   0.006   0.000   0.008
 49        0.001   0.002   0.000   0.002
 50        0.001   0.004   0.000   0.005
 51        0.001   0.002   0.000   0.002
 52        0.001   0.004   0.000   0.005
 53        0.002   0.006   0.000   0.007
 54        0.002   0.006   0.000   0.008
 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        0.002   0.006   0.000   0.008
 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   0.001   0.000   0.001
 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   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.001   0.000   0.001
 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        0.013   0.043   0.000   0.056
108        0.013   0.045   0.000   0.058
109        0.001   0.008   0.000   0.008
110        0.010   0.041   0.000   0.051
111        0.012   0.043   0.000   0.056
112        0.013   0.045   0.000   0.058
113        0.012   0.039   0.000   0.050
114        0.012   0.039   0.000   0.051
115        0.013   0.043   0.000   0.056
116        0.013   0.045   0.000   0.058
117        0.013   0.043   0.000   0.056
118        0.013   0.045   0.000   0.057
119        0.012   0.038   0.000   0.050
120        0.012   0.039   0.000   0.051
121        0.001   0.008   0.000   0.008
122        0.010   0.041   0.000   0.052
123        0.001   0.008   0.000   0.008
124        0.010   0.041   0.000   0.051
125        0.013   0.043   0.000   0.056
126        0.013   0.045   0.000   0.058
127        0.013   0.043   0.000   0.056
128        0.013   0.045   0.000   0.058
129        0.012   0.038   0.000   0.050
130        0.012   0.039   0.000   0.052
131        0.005  -0.008   0.000  -0.004
132        0.005  -0.008   0.000  -0.003
133        0.002  -0.004   0.000  -0.001
134        0.003  -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        0.003  -0.005   0.000  -0.001
141        0.002  -0.004   0.000  -0.001
142        0.003  -0.004   0.000  -0.001
143        0.003   0.140   0.000   0.144
144        0.003   0.144   0.000   0.148
145        0.003   0.141   0.000   0.144
146        0.003   0.145   0.000   0.149
147        0.003   0.140   0.000   0.143
148        0.003   0.144   0.000   0.148
149        0.000   0.001   0.000   0.001
150        0.000   0.001   0.000   0.001
151        0.000   0.000   0.000   0.000
152       -0.000   0.000   0.000   0.000
153        0.000   0.001   0.000   0.001
154        0.000   0.001   0.000   0.001
155        0.000   0.001   0.000   0.001
156        0.000   0.001   0.000   0.001
157        0.000   0.000   0.000   0.000
158       -0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160       -0.000   0.000   0.000   0.000
161        0.012   0.907   0.000   0.919
------------------------------------------------
tot        0.447   3.174  14.747  18.368
 

 total amount of memory used by VASP on root node   411634. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38532. kBytes
   fftplans  :      43765. kBytes
   grid      :     169209. kBytes
   one-center:        264. kBytes
   wavefun   :     129864. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      406.290
                            User time (sec):      402.461
                          System time (sec):        3.830
                         Elapsed time (sec):      408.894
  
                   Maximum memory used (kb):      555560.
                   Average memory used (kb):           0.
  
                          Minor page faults:       158348
                          Major page faults:            9
                 Voluntary context switches:        11734
