 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.29  14:27:05
 running on  120 total cores
 distrk:  each k-point on  120 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,   10 groups


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


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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.249  0.250  0.250- 138 2.22 136 2.22 132 2.22 134 2.22 142 2.23 140 2.23
   2  0.751  0.751  0.749- 135 2.15 143 2.18 141 2.18 139 2.22 137 2.22 133 2.24
   3  0.187  0.442  0.188- 130 1.97 108 1.98 128 1.98 144 2.17
   4  0.813  0.559  0.812- 129 1.97 109 1.97 131 1.98 145 2.16
   5  0.443  0.187  0.187- 120 1.97 112 1.98 118 1.98 146 2.17
   6  0.558  0.812  0.812- 119 1.98 113 1.98 121 1.98 147 2.16
   7  0.187  0.188  0.441- 114 1.97 116 1.98 126 1.98 148 2.16
   8  0.813  0.812  0.559- 115 1.97 117 1.98 127 1.98 149 2.17
   9  0.189  0.190  0.190- 110 1.95 122 1.95 124 1.95
  10  0.814  0.813  0.826- 162 1.84 123 1.98 125 1.98 111 2.20
  11  0.311  0.538  0.077-  60 1.09
  12  0.689  0.461  0.923-  61 1.09
  13  0.071  0.071  0.315-  62 1.09
  14  0.926  0.926  0.691-  63 1.09
  15  0.540  0.311  0.076-  64 1.09
  16  0.460  0.688  0.924-  65 1.09
  17  0.076  0.077  0.540-  66 1.09
  18  0.923  0.922  0.464-  67 1.09
  19  0.076  0.312  0.538-  68 1.09
  20  0.924  0.688  0.462-  69 1.09
  21  0.540  0.076  0.312-  70 1.09
  22  0.460  0.925  0.688-  71 1.09
  23  0.542  0.076  0.076-  72 1.09
  24  0.463  0.924  0.921-  73 1.09
  25  0.071  0.315  0.071-  74 1.09
  26  0.926  0.690  0.927-  75 1.09
  27  0.314  0.072  0.071-  76 1.09
  28  0.691  0.925  0.927-  77 1.09
  29  0.311  0.077  0.537-  78 1.09
  30  0.689  0.923  0.462-  79 1.09
  31  0.076  0.539  0.312-  80 1.09
  32  0.924  0.461  0.688-  81 1.09
  33  0.076  0.541  0.076-  82 1.09
  34  0.923  0.464  0.921-  83 1.09
  35  0.852  0.851  0.886- 162 0.97
  36  0.355  0.418  0.116- 108 1.37  60 1.40  40 1.42
  37  0.645  0.582  0.884- 109 1.37  61 1.40  41 1.42
  38  0.112  0.112  0.357- 110 1.36  62 1.40  42 1.42
  39  0.886  0.885  0.647- 111 1.37  63 1.41  43 1.42
  40  0.419  0.354  0.115- 112 1.37  64 1.41  36 1.42
  41  0.581  0.645  0.885- 113 1.37  65 1.40  37 1.42
  42  0.113  0.114  0.420- 114 1.37  66 1.41  38 1.42
  43  0.885  0.884  0.584- 115 1.36  67 1.40  39 1.42
  44  0.115  0.355  0.418- 116 1.37  68 1.40  56 1.42
  45  0.885  0.645  0.582- 117 1.37  69 1.40  57 1.42
  46  0.419  0.115  0.354- 118 1.37  70 1.41  54 1.42
  47  0.581  0.885  0.645- 119 1.37  71 1.40  55 1.42
  48  0.421  0.113  0.113- 120 1.37  72 1.41  52 1.42
  49  0.584  0.885  0.885- 121 1.37  73 1.40  53 1.42
  50  0.112  0.357  0.112- 122 1.36  74 1.41  58 1.42
  51  0.884  0.648  0.887- 123 1.37  75 1.41  59 1.42
  52  0.357  0.112  0.112- 124 1.36  76 1.41  48 1.42
  53  0.648  0.884  0.887- 125 1.37  77 1.41  49 1.42
  54  0.355  0.116  0.417- 126 1.37  78 1.40  46 1.42
  55  0.645  0.884  0.582- 127 1.37  79 1.40  47 1.42
  56  0.115  0.418  0.355- 128 1.37  80 1.40  44 1.42
  57  0.885  0.581  0.645- 129 1.37  81 1.40  45 1.42
  58  0.113  0.420  0.113- 130 1.36  82 1.41  50 1.42
  59  0.885  0.584  0.885- 131 1.36  83 1.40  51 1.42
  60  0.360  0.489  0.077-  11 1.09  84 1.38  36 1.40
  61  0.640  0.510  0.923-  12 1.09  85 1.38  37 1.40
  62  0.073  0.073  0.363-  13 1.09  86 1.38  38 1.40
  63  0.925  0.924  0.642-  14 1.09  87 1.38  39 1.41
  64  0.490  0.360  0.077-  15 1.09  88 1.38  40 1.41
  65  0.510  0.640  0.924-  16 1.09  89 1.38  41 1.40
  66  0.075  0.076  0.491-  17 1.09  90 1.38  42 1.41
  67  0.923  0.922  0.513-  18 1.09  91 1.38  43 1.40
  68  0.077  0.360  0.489-  19 1.09  92 1.38  44 1.40
  69  0.923  0.640  0.511-  20 1.09  93 1.38  45 1.40
  70  0.490  0.077  0.360-  21 1.09  94 1.38  46 1.41
  71  0.509  0.924  0.640-  22 1.09  95 1.38  47 1.40
  72  0.492  0.075  0.075-  23 1.09  96 1.38  48 1.41
  73  0.512  0.923  0.922-  24 1.09  97 1.38  49 1.40
  74  0.073  0.362  0.073-  25 1.09  98 1.38  50 1.41
  75  0.924  0.642  0.926-  26 1.09  99 1.38  51 1.41
  76  0.362  0.073  0.073-  27 1.09 100 1.38  52 1.41
  77  0.643  0.923  0.925-  28 1.09 101 1.38  53 1.41
  78  0.359  0.078  0.488-  29 1.09 102 1.38  54 1.40
  79  0.640  0.923  0.511-  30 1.09 103 1.38  55 1.40
  80  0.077  0.489  0.360-  31 1.09 104 1.38  56 1.40
  81  0.923  0.510  0.640-  32 1.09 105 1.38  57 1.40
  82  0.075  0.491  0.076-  33 1.09 106 1.38  58 1.41
  83  0.923  0.513  0.922-  34 1.09 107 1.38  59 1.40
  84  0.430  0.494  0.039- 151 1.38  60 1.38  88 1.43
  85  0.570  0.506  0.961- 150 1.38  61 1.38  89 1.43
  86  0.036  0.036  0.433- 152 1.38  62 1.38  90 1.43
  87  0.962  0.961  0.572-  63 1.38 153 1.38  91 1.43
  88  0.494  0.430  0.039- 150 1.38  64 1.38  84 1.43
  89  0.506  0.569  0.962- 151 1.38  65 1.38  85 1.43
  90  0.037  0.038  0.496- 153 1.38  66 1.38  86 1.43
  91  0.961  0.960  0.508-  67 1.38 152 1.38  87 1.43
  92  0.039  0.430  0.494- 155 1.38  68 1.38 104 1.43
  93  0.962  0.569  0.506- 154 1.38  69 1.38 105 1.43
  94  0.494  0.039  0.430- 157 1.38  70 1.38 102 1.43
  95  0.505  0.962  0.569- 156 1.38  71 1.38 103 1.43
  96  0.497  0.037  0.037- 159 1.38  72 1.38 100 1.43
  97  0.508  0.961  0.960- 158 1.38  73 1.38 101 1.43
  98  0.036  0.433  0.036- 160 1.38  74 1.38 106 1.43
  99  0.961  0.572  0.962- 161 1.38  75 1.38 107 1.43
 100  0.432  0.036  0.036- 158 1.38  76 1.38  96 1.43
 101  0.572  0.961  0.962- 159 1.38  77 1.38  97 1.43
 102  0.430  0.039  0.493- 156 1.38  78 1.38  94 1.43
 103  0.570  0.961  0.506- 157 1.38  79 1.38  95 1.43
 104  0.039  0.494  0.430- 154 1.38  80 1.38  92 1.43
 105  0.962  0.506  0.570- 155 1.38  81 1.38  93 1.43
 106  0.037  0.496  0.037- 161 1.38  82 1.38  98 1.43
 107  0.960  0.508  0.960- 160 1.38  83 1.38  99 1.43
 108  0.295  0.394  0.158- 132 1.34  36 1.37   3 1.98
 109  0.704  0.606  0.842- 133 1.34  37 1.37   4 1.97
 110  0.153  0.154  0.297- 134 1.34  38 1.36   9 1.95
 111  0.845  0.844  0.707- 135 1.33  39 1.37  10 2.20
 112  0.394  0.295  0.157- 132 1.34  40 1.37   5 1.98
 113  0.605  0.704  0.842- 133 1.34  41 1.37   6 1.98
 114  0.155  0.156  0.396- 134 1.34  42 1.37   7 1.97
 115  0.843  0.842  0.608- 135 1.34  43 1.36   8 1.97
 116  0.157  0.296  0.393- 136 1.34  44 1.37   7 1.98
 117  0.842  0.704  0.606- 137 1.34  45 1.37   8 1.98
 118  0.394  0.157  0.295- 138 1.34  46 1.37   5 1.98
 119  0.605  0.843  0.704- 139 1.34  47 1.37   6 1.98
 120  0.396  0.155  0.155- 140 1.34  48 1.37   5 1.97
 121  0.607  0.843  0.843- 141 1.34  49 1.37   6 1.98
 122  0.153  0.297  0.153- 142 1.34  50 1.36   9 1.95
 123  0.842  0.707  0.847- 143 1.33  51 1.37  10 1.98
 124  0.297  0.154  0.153- 140 1.34  52 1.36   9 1.95
 125  0.707  0.842  0.847- 141 1.33  53 1.37  10 1.98
 126  0.295  0.158  0.393- 138 1.34  54 1.37   7 1.98
 127  0.704  0.842  0.606- 139 1.34  55 1.37   8 1.98
 128  0.157  0.394  0.295- 136 1.34  56 1.37   3 1.98
 129  0.843  0.605  0.704- 137 1.34  57 1.37   4 1.97
 130  0.155  0.396  0.155- 142 1.34  58 1.36   3 1.97
 131  0.843  0.608  0.843- 143 1.34  59 1.36   4 1.98
 132  0.321  0.320  0.182- 108 1.34 112 1.34   1 2.22
 133  0.679  0.679  0.818- 109 1.34 113 1.34   2 2.24
 134  0.178  0.179  0.322- 114 1.34 110 1.34   1 2.22
 135  0.820  0.819  0.681- 111 1.33 115 1.34   2 2.15
 136  0.181  0.321  0.320- 116 1.34 128 1.34   1 2.22
 137  0.818  0.679  0.679- 117 1.34 129 1.34   2 2.22
 138  0.321  0.182  0.320- 126 1.34 118 1.34   1 2.22
 139  0.679  0.818  0.679- 127 1.34 119 1.34   2 2.22
 140  0.322  0.179  0.178- 124 1.34 120 1.34   1 2.23
 141  0.681  0.818  0.821- 125 1.33 121 1.34   2 2.18
 142  0.178  0.322  0.179- 122 1.34 130 1.34   1 2.23
 143  0.818  0.681  0.821- 123 1.33 131 1.34   2 2.18
 144  0.149  0.561  0.150-   3 2.17
 145  0.853  0.440  0.850-   4 2.16
 146  0.562  0.149  0.149-   5 2.17
 147  0.439  0.851  0.852-   6 2.16
 148  0.149  0.150  0.560-   7 2.16
 149  0.851  0.850  0.440-   8 2.17
 150  0.564  0.436  0.000-  85 1.38  88 1.38
 151  0.436  0.563  0.001-  89 1.38  84 1.38
 152  0.998  0.998  0.439-  86 1.38  91 1.38
 153  0.000  0.000  0.566-  90 1.38  87 1.38
 154  0.000  0.563  0.437- 104 1.38  93 1.38
 155  0.000  0.436  0.563- 105 1.38  92 1.38
 156  0.436  0.001  0.563-  95 1.38 102 1.38
 157  0.564  0.000  0.436-  94 1.38 103 1.38
 158  0.438  0.998  0.998-  97 1.38 100 1.38
 159  0.566  1.000  1.000- 101 1.38  96 1.38
 160  0.998  0.439  0.997- 107 1.38  98 1.38
 161  0.000  0.566  1.000-  99 1.38 106 1.38
 162  0.860  0.858  0.836-  35 0.97  10 1.84
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  25  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 =     713.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.37       319.64
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.741501  1.401234  7.480808  0.549824
  Thomas-Fermi vector in A             =   1.836157
 
 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           93
 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) 
   0.24928652  0.24957076  0.24954482
   0.75090850  0.75087616  0.74870613
   0.18706345  0.44203089  0.18769835
   0.81262990  0.55885042  0.81154592
   0.44274140  0.18728013  0.18719031
   0.55827405  0.81230730  0.81203057
   0.18710746  0.18796758  0.44149000
   0.81256409  0.81176971  0.55893329
   0.18914751  0.18998058  0.19026254
   0.81395225  0.81316949  0.82613493
   0.31105517  0.53807961  0.07691187
   0.68897721  0.46142509  0.92319310
   0.07066491  0.07090205  0.31521620
   0.92605124  0.92562768  0.69069837
   0.53955973  0.31140541  0.07597569
   0.46021424  0.68781727  0.92439500
   0.07592712  0.07666810  0.54015415
   0.92252147  0.92172158  0.46358354
   0.07649067  0.31151242  0.53781660
   0.92380158  0.68780546  0.46158083
   0.53954515  0.07586339  0.31158139
   0.45985097  0.92484411  0.68751844
   0.54156941  0.07565542  0.07555515
   0.46278401  0.92353778  0.92123577
   0.07077595  0.31484409  0.07114062
   0.92552939  0.69021987  0.92694155
   0.31404158  0.07162658  0.07137881
   0.69110607  0.92500059  0.92654405
   0.31074569  0.07748044  0.53741530
   0.68868368  0.92306039  0.46173503
   0.07625799  0.53859660  0.31189237
   0.92392371  0.46092128  0.68771064
   0.07587940  0.54057184  0.07603507
   0.92273255  0.46389306  0.92075954
   0.85249191  0.85114299  0.88572262
   0.35479199  0.41778122  0.11553917
   0.64499774  0.58168556  0.88434151
   0.11150787  0.11221168  0.35679124
   0.88615466  0.88534816  0.64744461
   0.41860704  0.35440759  0.11530664
   0.58114927  0.64503234  0.88460629
   0.11273121  0.11354755  0.42002514
   0.88535140  0.88445503  0.58375755
   0.11526807  0.35485359  0.41772860
   0.88460339  0.64462349  0.58164743
   0.41857988  0.11549747  0.35416656
   0.58082218  0.88492723  0.64498274
   0.42059384  0.11312702  0.11284112
   0.58360280  0.88482038  0.88510755
   0.11161415  0.35683247  0.11202991
   0.88431315  0.64763963  0.88711030
   0.35671006  0.11219914  0.11184469
   0.64769786  0.88431963  0.88700624
   0.35472856  0.11587032  0.41735103
   0.64469569  0.88448705  0.58178589
   0.11522457  0.41825084  0.35455339
   0.88470684  0.58123809  0.64485454
   0.11279823  0.42023158  0.11322113
   0.88455797  0.58405456  0.88498231
   0.35966669  0.48893674  0.07712605
   0.64028419  0.51048975  0.92303674
   0.07266159  0.07303894  0.36266094
   0.92490503  0.92439418  0.64230345
   0.49001766  0.35961903  0.07659560
   0.50983807  0.63970012  0.92366679
   0.07532362  0.07597526  0.49123815
   0.92281853  0.92208874  0.51280651
   0.07682918  0.35984511  0.48886198
   0.92335791  0.63953171  0.51058482
   0.48993184  0.07664559  0.35959894
   0.50949084  0.92397662  0.63953604
   0.49208970  0.07535194  0.07518374
   0.51230387  0.92318858  0.92215845
   0.07274439  0.36249363  0.07300833
   0.92354916  0.64227905  0.92563661
   0.36209217  0.07336038  0.07307539
   0.64270862  0.92333940  0.92542775
   0.35946166  0.07752076  0.48848941
   0.63996517  0.92300864  0.51065552
   0.07673595  0.48934879  0.35991867
   0.92345196  0.51010183  0.63961487
   0.07534421  0.49147544  0.07552643
   0.92270061  0.51294858  0.92190497
   0.43004726  0.49361057  0.03898964
   0.56994632  0.50568174  0.96145551
   0.03601299  0.03617782  0.43275212
   0.96166842  0.96137891  0.57227942
   0.49438410  0.42980262  0.03872451
   0.50559451  0.56947433  0.96173455
   0.03724809  0.03755997  0.49644626
   0.96058438  0.96016465  0.50848409
   0.03888000  0.42994740  0.49369546
   0.96163117  0.56940422  0.50585928
   0.49417483  0.03881939  0.42975981
   0.50525600  0.96192811  0.56936980
   0.49671620  0.03736385  0.03718660
   0.50799427  0.96065050  0.96043229
   0.03610343  0.43261716  0.03601504
   0.96119833  0.57214528  0.96178789
   0.43244629  0.03641614  0.03613462
   0.57238118  0.96109324  0.96179275
   0.42979146  0.03925018  0.49337609
   0.56964336  0.96147113  0.50575411
   0.03887261  0.49383913  0.43005182
   0.96164714  0.50552060  0.56951720
   0.03738451  0.49636922  0.03725083
   0.96040220  0.50828401  0.96024370
   0.29527393  0.39364886  0.15752481
   0.70441486  0.60594238  0.84184636
   0.15267530  0.15353369  0.29714673
   0.84481541  0.84388601  0.70685423
   0.39446359  0.29507972  0.15719271
   0.60526817  0.70437893  0.84223140
   0.15476615  0.15577241  0.39560231
   0.84347266  0.84240618  0.60750259
   0.15713306  0.29556650  0.39344121
   0.84246893  0.70395296  0.60586272
   0.39449654  0.15737413  0.29483015
   0.60493675  0.84285936  0.70429131
   0.39639147  0.15519124  0.15485572
   0.60731935  0.84276343  0.84324424
   0.15283414  0.29718357  0.15337513
   0.84173996  0.70681695  0.84660800
   0.29690337  0.15358120  0.15311603
   0.70698796  0.84163163  0.84651482
   0.29526303  0.15791827  0.39311317
   0.70415994  0.84218415  0.60602188
   0.15704898  0.39411108  0.29521396
   0.84269917  0.60548531  0.70410172
   0.15480897  0.39593867  0.15540202
   0.84255290  0.60792801  0.84294987
   0.32061399  0.32020147  0.18153665
   0.67906829  0.67934123  0.81754797
   0.17791401  0.17891253  0.32206755
   0.82023970  0.81919200  0.68124108
   0.18125257  0.32063963  0.32011347
   0.81830300  0.67893816  0.67913543
   0.32063747  0.18185250  0.31979467
   0.67878507  0.81820786  0.67928738
   0.32236820  0.17859985  0.17812628
   0.68117784  0.81786811  0.82107386
   0.17799850  0.32231006  0.17858703
   0.81783335  0.68139146  0.82092507
   0.14888194  0.56098387  0.14988648
   0.85284592  0.43996109  0.85030399
   0.56229693  0.14903452  0.14923476
   0.43878227  0.85122109  0.85175294
   0.14942885  0.15045592  0.56017788
   0.85139563  0.84977382  0.44017364
   0.56391257  0.43632731  0.00005367
   0.43611784  0.56296509  0.00061885
   0.99780123  0.99757906  0.43911999
   0.00015845  0.00024772  0.56565569
   0.00049506  0.56310075  0.43661761
   0.00045403  0.43625626  0.56297736
   0.43579652  0.00091181  0.56269729
   0.56364952  0.00000216  0.43644584
   0.43844753  0.99821250  0.99772580
   0.56634995  0.99979696  0.99975751
   0.99788858  0.43893650  0.99732819
   0.00023995  0.56578312  0.99969972
   0.85964503  0.85802509  0.83585498
 
 position of ions in cartesian coordinates  (Angst):
  10.74891729  6.35345868  4.55002573
  32.33717616 19.10244569 13.65138401
  10.77366902  9.67072160  3.42236055
  32.31659432 15.79971940 14.79716083
  13.65896005  4.76725446  3.41309716
  29.44625155 20.67815257 14.80599767
  10.77095373  6.36285874  8.04982000
  32.31920034 19.09291275 10.19119880
   8.17209916  4.83831643  3.46911414
  35.19871118 20.78250186 15.06316676
  13.33032071 10.82891549  1.40235718
  29.76188324 14.62040132 16.83285744
   5.64189464  3.32528358  5.74743182
  37.40781556 22.10295775 12.59371120
  15.91447822  6.46285605  1.38528768
  27.17189853 18.98268924 16.85477209
   8.20418575  4.83587480  9.84879307
  34.88007072 20.61459830  8.45265809
  10.68352055  9.33872133  9.80617179
  32.40488137 16.10259908  8.41614204
  15.91409618  3.39810079  5.68115715
  27.16628834 22.06809811 12.53573061
  13.45257468  1.92542612  1.37761971
  29.69570653 23.49727707 16.79716900
   5.64367243  6.49891529  1.29712840
  37.40452148 19.04475082 16.90120402
   8.38769619  1.82194142  1.30147136
  34.76274119 23.55844601 16.89395643
  13.32109030  4.83445830  9.79885484
  29.75878854 20.62884888  8.41895362
  10.69144578 12.30102723  5.68682733
  32.39884034 13.14541955 12.53923491
   8.20231179 10.87139938  1.38637027
  34.87633190 14.65273160 16.78848563
  37.07685788 21.88373268 16.14964702
  13.42050353  8.75525186  2.10666045
  29.66361031 16.69193990 16.12446481
   7.41476496  4.37860369  6.50548194
  35.64877330 21.05900688 11.80505226
  14.14175443  7.53476952  2.10242061
  28.94168567 17.91210648 16.12929263
   8.12644429  4.79777313  7.65844464
  34.94617528 20.64553391 10.64382709
  10.71794785  9.42517055  7.61657120
  32.36271056 16.01907918 10.60535257
  14.13987871  4.42547587  6.45762536
  28.93815974 21.03559097 11.76016433
  11.59897669  2.87823018  2.05746605
  31.54493644 22.52771330 16.13843225
   7.41636656  7.56102441  2.04267511
  35.62849993 17.97784058 16.17494899
  10.18091923  2.85418153  2.03929788
  32.96202852 22.52989548 16.17305161
  13.41711869  4.82581357  7.60968693
  29.66055950 20.63388113 10.60787719
  10.71955013 10.25155225  6.46467862
  32.36288382 15.19312387 11.75782683
   8.12759944  8.78796210  2.06439490
  34.93661846 16.74149656 16.13614866
  13.87468329  9.88495145  1.40626254
  29.21552130 15.56322080 16.83000661
   6.21151179  3.66161326  6.61250605
  36.85631157 21.77809302 11.71131198
  15.34874468  7.39413562  1.39659055
  27.73929553 18.05259161 16.84149440
   7.66476438  4.51816764  8.95689293
  35.41258854 20.92795112  9.35015528
  10.68448101  9.96381359  8.91356749
  32.40276937 15.47894799  9.30964653
  15.34629711  3.71193640  6.55667557
  27.73413604 21.75284073 11.66085302
  12.36290278  1.91727741  1.37084766
  30.78517890 23.49630124 16.81399233
   6.21213150  7.42710866  1.33118291
  36.83868347 18.11445618 16.87741069
   9.47533459  1.86584923  1.33240559
  33.67443974 23.51954555 16.87360258
  13.86834970  4.53079228  8.90677437
  29.21129523 20.93226150  9.31093575
  10.68879141 11.65255558  6.56250544
  32.40018017 13.79216519 11.66229025
   7.66427350  9.92383137  1.37709621
  35.40828360 15.60347560 16.80937062
  15.05952925  9.73755181  0.71090982
  28.03318059 15.70979629 17.53050747
   5.76208306  3.38870696  7.89049963
  37.31027539 22.05379495 10.43454289
  15.78724183  8.50851215  0.70607568
  27.30512521 16.93862706 17.53559535
   6.47939258  3.81163059  9.05185395
  36.59697886 21.63347123  9.27134344
  10.64931857 11.34235554  9.00169775
  32.44589968 14.10059285  9.22348450
  15.78198992  3.42089968  7.83593996
  27.29989409 22.04625396 10.38149078
  11.65800360  0.95011300  0.67803443
  31.49436347 24.45506619 17.51185092
   5.76214655  8.54579218  0.65667303
  37.30168584 16.99033654 17.53656799
  10.23069855  0.92533734  0.65885331
  32.92214226 24.47204806 17.53665646
  15.05278503  3.82503878  8.99587475
  28.02891482 21.64161477  9.22156685
  10.65198894 12.17533417  7.84126428
  32.44365462 13.26785906 10.38417835
   6.47971926  9.77979640  0.67920550
  36.59029255 15.75231231 17.50841218
  12.30767272  8.55230502  2.87219729
  30.77014886 16.89411037 15.34963790
   8.12119930  4.80232267  5.41796568
  34.93460158 20.63113044 12.88828579
  13.42834993  6.65419337  2.86614197
  29.64956655 18.79000090 15.35665853
   9.23504445  5.45802624  7.21313595
  33.83567070 19.98444911 11.07677755
  10.74718034  8.13361410  7.17373188
  32.32726746 17.31100208 11.04687726
  13.42791634  4.86178135  5.37572688
  29.64848147 20.59543444 12.84155536
  11.96146099  3.94880042  2.82353084
  31.17350541 21.45822423 15.37512588
   8.12383358  6.67090758  2.79653496
  34.89536500 18.86413138 15.43645839
   9.74933358  3.90700504  2.79181062
  33.37672845 21.45680450 15.43475938
  12.30518649  5.48381460  7.16775073
  30.76973882 19.97096448 11.04977926
  10.74901583  9.41796741  5.38272494
  32.32957067 16.02820181 12.83809853
   9.23637329  8.58314218  2.83349184
  33.82509265 16.93917180 15.36975849
  12.33745209  7.28890779  3.31001230
  30.73667255 18.15479073 14.90659802
   9.20699228  5.44557195  5.87235443
  33.86323594 19.99674630 12.42127357
  10.76309209  8.15963101  5.83672526
  32.31037543 17.28576485 12.38288058
  12.33656733  5.48798139  5.83091238
  30.73734004 19.96565888 12.38565104
  10.83720071  4.54388231  3.24783002
  32.29005590 20.84139043 14.97088669
   9.20841018  7.31111403  3.25623105
  33.83013635 18.21524240 14.96817383
  10.79939889 11.72357942  2.73292520
  32.34608756 13.75397383 15.50384850
  15.46617534  3.79539536  2.72104226
  27.66626179 21.67385868 15.53026762
  10.80756785  6.37983203 10.21389180
  32.31227386 19.08496568  8.02581843
  16.96741520  8.39338959  0.00097862
  15.52121190 10.83287116  0.01128359
  37.07242267 21.92154467  8.00660680
   6.00617532  3.52455971 10.31377037
  10.61691018 13.54848477  7.96098029
  10.61047291 11.89481781 10.26493557
  15.51268703  3.51892537 10.25982899
  16.96100314  2.71582739  7.95784826
  30.76695936 25.40965605 18.19183462
  33.60355851 25.45277651 18.22887947
  37.06797479 14.64912363 18.18458485
  16.61257145 17.10386248 18.22782578
  36.77741405 21.70581302 15.24039530
 


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


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

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

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

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   194837. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32273. kBytes
   fftplans  :      19586. kBytes
   grid      :      75264. kBytes
   one-center:        217. kBytes
   wavefun   :      37497. kBytes
 
     INWAV:  cpu time    5.3875: real time    5.4119
 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          436 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0100: real time    0.0104


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


    POTLOK:  cpu time    1.1121: real time    1.1143
    SETDIJ:  cpu time    0.0380: real time    0.0400
    TRIAL :  cpu time    9.1848: real time    9.2288
    CORREC:  cpu time    4.4086: real time    4.4240
    CHARGE:  cpu time    1.2729: real time    1.2763
    --------------------------------------------
      LOOP:  cpu time   16.0332: real time   16.1002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179222E+04  (-0.2637336E-04)
 number of electron     713.0000014 magnetization      19.0000010
 augmentation part       79.1189455 magnetization      12.2919576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.04335059
  Ewald energy   TEWEN  =     70515.92250006
  -Hartree energ DENC   =   -104881.28587594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2586.19758610
  PAW double counting   =     69181.17644198   -70205.72915174
  entropy T*S    EENTRO =        -0.00139607
  eigenvalues    EBANDS =     -8367.53625848
  atomic energy  EATOM  =     39668.99069923
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.22207386 eV

  energy without entropy =    -1179.22067780  energy(sigma->0) =    -1179.22137583


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




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


    POTLOK:  cpu time    1.1159: real time    1.1175
    SETDIJ:  cpu time    0.0363: real time    0.0363
    TRIAL :  cpu time    9.0911: real time    9.1072
    CORREC:  cpu time    4.4851: real time    4.4930
    CHARGE:  cpu time    1.2741: real time    1.2758
    --------------------------------------------
      LOOP:  cpu time   16.0034: real time   16.0307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3713551E-04  (-0.5349350E-05)
 number of electron     713.0000014 magnetization      19.0000010
 augmentation part       79.1189331 magnetization      12.2919749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.04335059
  Ewald energy   TEWEN  =     70515.92250006
  -Hartree energ DENC   =   -104881.29776681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2586.19952164
  PAW double counting   =     69181.19440870   -70205.74878307
  entropy T*S    EENTRO =        -0.00141150
  eigenvalues    EBANDS =     -8367.52464526
  atomic energy  EATOM  =     39668.99069923
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.22211100 eV

  energy without entropy =    -1179.22069949  energy(sigma->0) =    -1179.22140525


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




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


    POTLOK:  cpu time    1.1739: real time    1.1751
    SETDIJ:  cpu time    0.0393: real time    0.0393
    TRIAL :  cpu time    9.2544: real time    9.2664
    CORREC:  cpu time    4.4281: real time    4.4673
    CHARGE:  cpu time    1.2695: real time    1.2706
    --------------------------------------------
      LOOP:  cpu time   16.1657: real time   16.2194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6634313E-05  (-0.4540286E-06)
 number of electron     713.0000014 magnetization      19.0000010
 augmentation part       79.1189259 magnetization      12.2919810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.04335059
  Ewald energy   TEWEN  =     70515.92250006
  -Hartree energ DENC   =   -104881.30354985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2586.20049365
  PAW double counting   =     69181.20332402   -70205.75847354
  entropy T*S    EENTRO =        -0.00141676
  eigenvalues    EBANDS =     -8367.51905029
  atomic energy  EATOM  =     39668.99069923
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.22211763 eV

  energy without entropy =    -1179.22070087  energy(sigma->0) =    -1179.22140925


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




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


    POTLOK:  cpu time    1.1716: real time    1.1723
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.1538: real time    9.1597
    CORREC:  cpu time    4.4314: real time    4.4345
    CHARGE:  cpu time    1.2712: real time    1.2720
    --------------------------------------------
      LOOP:  cpu time   16.0653: real time   16.0758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4671165E-06  (-0.2138444E-06)
 number of electron     713.0000014 magnetization      19.0000010
 augmentation part       79.1189029 magnetization      12.2919864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.04335059
  Ewald energy   TEWEN  =     70515.92250006
  -Hartree energ DENC   =   -104881.30502013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2586.20080055
  PAW double counting   =     69181.20605044   -70205.76132582
  entropy T*S    EENTRO =        -0.00142135
  eigenvalues    EBANDS =     -8367.51775626
  atomic energy  EATOM  =     39668.99069923
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.22211810 eV

  energy without entropy =    -1179.22069675  energy(sigma->0) =    -1179.22140743


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


  average scaling for gradient   0.9057


 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 -41.9484       2 -41.8181       3 -92.1628       4 -92.2398       5 -92.1597
       6 -92.2340       7 -92.1693       8 -92.1347       9 -73.1883      10 -74.2276
      11 -41.2649      12 -41.2928      13 -41.4949      14 -41.0044      15 -41.2683
      16 -41.2880      17 -41.2071      18 -41.1448      19 -41.2544      20 -41.2576
      21 -41.2620      22 -41.2817      23 -41.3100      24 -41.3340      25 -41.5813
      26 -41.4966      27 -41.5809      28 -41.4968      29 -41.2527      30 -41.2600
      31 -41.2612      32 -41.2760      33 -41.3098      34 -41.3300      35 -42.4986
      36 -58.8384      37 -58.8547      38 -58.7456      39 -58.4892      40 -58.8410
      41 -58.8560      42 -58.7691      43 -58.5998      44 -58.8320      45 -58.8335
      46 -58.8365      47 -58.8481      48 -58.8392      49 -58.8751      50 -58.8153
      51 -58.8746      52 -58.8138      53 -58.8747      54 -58.8320      55 -58.8358
      56 -58.8344      57 -58.8441      58 -58.8389      59 -58.8734      60 -58.0540
      61 -58.0730      62 -58.0836      63 -57.8438      64 -58.0595      65 -58.0715
      66 -57.9950      67 -57.8874      68 -58.0457      69 -58.0470      70 -58.0510
      71 -58.0616      72 -58.1055      73 -58.1147      74 -58.1832      75 -58.1746
      76 -58.1823      77 -58.1763      78 -58.0447      79 -58.0503      80 -58.0474
      81 -58.0565      82 -58.1030      83 -58.1112      84 -59.6845      85 -59.6963
      86 -59.6382      87 -59.4902      88 -59.6875      89 -59.6956      90 -59.6160
      91 -59.5253      92 -59.6763      93 -59.6769      94 -59.6795      95 -59.6861
      96 -59.7315      97 -59.7460      98 -59.7469      99 -59.7626     100 -59.7463
     101 -59.7634     102 -59.6766     103 -59.6795     104 -59.6767     105 -59.6831
     106 -59.7303     107 -59.7447     108 -73.7776     109 -73.7978     110 -73.6349
     111 -73.0937     112 -73.7756     113 -73.7933     114 -73.6764     115 -73.5147
     116 -73.7741     117 -73.7734     118 -73.7727     119 -73.7868     120 -73.7124
     121 -73.7890     122 -73.6740     123 -73.7639     124 -73.6721     125 -73.7627
     126 -73.7753     127 -73.7761     128 -73.7734     129 -73.7887     130 -73.7158
     131 -73.7934     132 -74.2199     133 -74.2036     134 -74.1216     135 -73.9974
     136 -74.2197     137 -74.2201     138 -74.2223     139 -74.2238     140 -74.1650
     141 -74.2594     142 -74.1680     143 -74.2618     144 -98.1041     145 -98.1653
     146 -98.0981     147 -98.1534     148 -98.0991     149 -98.0779     150 -81.1307
     151 -81.1300     152 -81.0478     153 -80.9853     154 -81.1178     155 -81.1200
     156 -81.1208     157 -81.1184     158 -81.1966     159 -81.1836     160 -81.1978
     161 -81.1850     162 -78.2180
 
 
 
 E-fermi :  -3.3798     XC(G=0):  -2.7244     alpha+bet : -1.9333


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1283      1.00000
      2     -27.1231      1.00000
      3     -27.0758      1.00000
      4     -27.0665      1.00000
      5     -27.0645      1.00000
      6     -26.9520      1.00000
      7     -26.5875      1.00000
      8     -26.5447      1.00000
      9     -26.5262      1.00000
     10     -26.5237      1.00000
     11     -26.4994      1.00000
     12     -26.4875      1.00000
     13     -26.4843      1.00000
     14     -26.4839      1.00000
     15     -26.3996      1.00000
     16     -26.3731      1.00000
     17     -26.3318      1.00000
     18     -26.2529      1.00000
     19     -26.2474      1.00000
     20     -26.1984      1.00000
     21     -26.1892      1.00000
     22     -26.1871      1.00000
     23     -26.1470      1.00000
     24     -26.0735      1.00000
     25     -22.1036      1.00000
     26     -21.4605      1.00000
     27     -21.4556      1.00000
     28     -21.4335      1.00000
     29     -21.4309      1.00000
     30     -21.4056      1.00000
     31     -21.3412      1.00000
     32     -21.3401      1.00000
     33     -21.3322      1.00000
     34     -21.3255      1.00000
     35     -21.2650      1.00000
     36     -21.2323      1.00000
     37     -21.0763      1.00000
     38     -21.0662      1.00000
     39     -21.0334      1.00000
     40     -21.0216      1.00000
     41     -21.0155      1.00000
     42     -20.9960      1.00000
     43     -20.8856      1.00000
     44     -20.4842      1.00000
     45     -20.4536      1.00000
     46     -20.4429      1.00000
     47     -20.4269      1.00000
     48     -20.4194      1.00000
     49     -20.2552      1.00000
     50     -18.9578      1.00000
     51     -18.8683      1.00000
     52     -18.8666      1.00000
     53     -18.8467      1.00000
     54     -18.8326      1.00000
     55     -18.6780      1.00000
     56     -18.5406      1.00000
     57     -18.5344      1.00000
     58     -18.4842      1.00000
     59     -18.4757      1.00000
     60     -18.4684      1.00000
     61     -18.3555      1.00000
     62     -17.9822      1.00000
     63     -17.8752      1.00000
     64     -17.8727      1.00000
     65     -17.8472      1.00000
     66     -17.8331      1.00000
     67     -17.7731      1.00000
     68     -17.7602      1.00000
     69     -17.7115      1.00000
     70     -17.7077      1.00000
     71     -17.7045      1.00000
     72     -17.6857      1.00000
     73     -17.6794      1.00000
     74     -17.5721      1.00000
     75     -17.5606      1.00000
     76     -17.5195      1.00000
     77     -17.5130      1.00000
     78     -17.4980      1.00000
     79     -17.3677      1.00000
     80     -15.7469      1.00000
     81     -15.7232      1.00000
     82     -15.7192      1.00000
     83     -15.6860      1.00000
     84     -15.6568      1.00000
     85     -15.6378      1.00000
     86     -15.6278      1.00000
     87     -15.6231      1.00000
     88     -15.5964      1.00000
     89     -15.5853      1.00000
     90     -15.5012      1.00000
     91     -15.4500      1.00000
     92     -15.4086      1.00000
     93     -15.3806      1.00000
     94     -15.3398      1.00000
     95     -15.3175      1.00000
     96     -15.3113      1.00000
     97     -15.1976      1.00000
     98     -14.2855      1.00000
     99     -14.2789      1.00000
    100     -14.2273      1.00000
    101     -14.1209      1.00000
    102     -14.1186      1.00000
    103     -14.0986      1.00000
    104     -14.0570      1.00000
    105     -14.0336      1.00000
    106     -14.0063      1.00000
    107     -13.9952      1.00000
    108     -13.9630      1.00000
    109     -13.9424      1.00000
    110     -13.8801      1.00000
    111     -13.8334      1.00000
    112     -13.8312      1.00000
    113     -13.8121      1.00000
    114     -13.7835      1.00000
    115     -13.5722      1.00000
    116     -13.2821      1.00000
    117     -13.2758      1.00000
    118     -13.2227      1.00000
    119     -13.1463      1.00000
    120     -13.1308      1.00000
    121     -13.1266      1.00000
    122     -13.0444      1.00000
    123     -13.0422      1.00000
    124     -13.0193      1.00000
    125     -12.9861      1.00000
    126     -12.9625      1.00000
    127     -12.8043      1.00000
    128     -12.6586      1.00000
    129     -12.2901      1.00000
    130     -12.2867      1.00000
    131     -12.2446      1.00000
    132     -12.2259      1.00000
    133     -12.1108      1.00000
    134     -11.7861      1.00000
    135     -11.3049      1.00000
    136     -11.2842      1.00000
    137     -11.2499      1.00000
    138     -11.2049      1.00000
    139     -11.1318      1.00000
    140     -11.1111      1.00000
    141     -11.0201      1.00000
    142     -11.0020      1.00000
    143     -10.9865      1.00000
    144     -10.9850      1.00000
    145     -10.9681      1.00000
    146     -10.9571      1.00000
    147     -10.9024      1.00000
    148     -10.8959      1.00000
    149     -10.8545      1.00000
    150     -10.8397      1.00000
    151     -10.8197      1.00000
    152     -10.8054      1.00000
    153     -10.7702      1.00000
    154     -10.7476      1.00000
    155     -10.7259      1.00000
    156     -10.7037      1.00000
    157     -10.6858      1.00000
    158     -10.6805      1.00000
    159     -10.6525      1.00000
    160     -10.5999      1.00000
    161     -10.5936      1.00000
    162     -10.5642      1.00000
    163     -10.5407      1.00000
    164     -10.5075      1.00000
    165     -10.5054      1.00000
    166     -10.4585      1.00000
    167     -10.3641      1.00000
    168     -10.3613      1.00000
    169     -10.2266      1.00000
    170     -10.1307      1.00000
    171     -10.1260      1.00000
    172     -10.0328      1.00000
    173     -10.0286      1.00000
    174     -10.0201      1.00000
    175     -10.0192      1.00000
    176     -10.0185      1.00000
    177      -9.9963      1.00000
    178      -9.9887      1.00000
    179      -9.9404      1.00000
    180      -9.9310      1.00000
    181      -9.9254      1.00000
    182      -9.9144      1.00000
    183      -9.9108      1.00000
    184      -9.9070      1.00000
    185      -9.8804      1.00000
    186      -9.8207      1.00000
    187      -9.8131      1.00000
    188      -9.8047      1.00000
    189      -9.7258      1.00000
    190      -9.7068      1.00000
    191      -9.6813      1.00000
    192      -9.6019      1.00000
    193      -9.5209      1.00000
    194      -9.5130      1.00000
    195      -9.5068      1.00000
    196      -9.4646      1.00000
    197      -9.4282      1.00000
    198      -9.3881      1.00000
    199      -9.3389      1.00000
    200      -9.3051      1.00000
    201      -9.3007      1.00000
    202      -9.2749      1.00000
    203      -9.2658      1.00000
    204      -9.2035      1.00000
    205      -9.1984      1.00000
    206      -9.1869      1.00000
    207      -9.1829      1.00000
    208      -9.1679      1.00000
    209      -9.1286      1.00000
    210      -9.1187      1.00000
    211      -9.1173      1.00000
    212      -9.0318      1.00000
    213      -9.0282      1.00000
    214      -9.0128      1.00000
    215      -8.9630      1.00000
    216      -8.9521      1.00000
    217      -8.9461      1.00000
    218      -8.8497      1.00000
    219      -8.8391      1.00000
    220      -8.8064      1.00000
    221      -8.7808      1.00000
    222      -8.7702      1.00000
    223      -8.6735      1.00000
    224      -8.6535      1.00000
    225      -8.6010      1.00000
    226      -8.5774      1.00000
    227      -8.5734      1.00000
    228      -8.4682      1.00000
    229      -8.4570      1.00000
    230      -8.4163      1.00000
    231      -8.3410      1.00000
    232      -8.3374      1.00000
    233      -8.2477      1.00000
    234      -8.2303      1.00000
    235      -8.2248      1.00000
    236      -8.2051      1.00000
    237      -8.1850      1.00000
    238      -8.1813      1.00000
    239      -8.1627      1.00000
    240      -8.1605      1.00000
    241      -8.0864      1.00000
    242      -8.0809      1.00000
    243      -8.0571      1.00000
    244      -8.0438      1.00000
    245      -7.9157      1.00000
    246      -7.8858      1.00000
    247      -7.8658      1.00000
    248      -7.7410      1.00000
    249      -7.7353      1.00000
    250      -7.7300      1.00000
    251      -7.7214      1.00000
    252      -7.6910      1.00000
    253      -7.6716      1.00000
    254      -7.6660      1.00000
    255      -7.6588      1.00000
    256      -7.6310      1.00000
    257      -7.5998      1.00000
    258      -7.5477      1.00000
    259      -7.5257      1.00000
    260      -7.5009      1.00000
    261      -7.4731      1.00000
    262      -7.4192      1.00000
    263      -7.4014      1.00000
    264      -7.3257      1.00000
    265      -7.3007      1.00000
    266      -7.2222      1.00000
    267      -7.1839      1.00000
    268      -7.1742      1.00000
    269      -7.1377      1.00000
    270      -7.0627      1.00000
    271      -7.0569      1.00000
    272      -7.0405      1.00000
    273      -7.0168      1.00000
    274      -7.0027      1.00000
    275      -6.9940      1.00000
    276      -6.9811      1.00000
    277      -6.9721      1.00000
    278      -6.9582      1.00000
    279      -6.8866      1.00000
    280      -6.8713      1.00000
    281      -6.8449      1.00000
    282      -6.8346      1.00000
    283      -6.7634      1.00000
    284      -6.6806      1.00000
    285      -6.6780      1.00000
    286      -6.4604      1.00000
    287      -6.3939      1.00000
    288      -6.3880      1.00000
    289      -6.3777      1.00000
    290      -6.3262      1.00000
    291      -6.3093      1.00000
    292      -6.3060      1.00000
    293      -6.2618      1.00000
    294      -6.2527      1.00000
    295      -6.2496      1.00000
    296      -6.2413      1.00000
    297      -6.2308      1.00000
    298      -6.2232      1.00000
    299      -5.9729      1.00000
    300      -5.9673      1.00000
    301      -5.8979      1.00000
    302      -5.8627      1.00000
    303      -5.6624      1.00000
    304      -5.6396      1.00000
    305      -5.6283      1.00000
    306      -5.5998      1.00000
    307      -5.5830      1.00000
    308      -5.5367      1.00000
    309      -5.5254      1.00000
    310      -5.5132      1.00000
    311      -5.5099      1.00000
    312      -5.4636      1.00000
    313      -5.4538      1.00000
    314      -5.4081      1.00000
    315      -5.3957      1.00000
    316      -5.3403      1.00000
    317      -5.3025      1.00000
    318      -5.2740      1.00000
    319      -5.2400      1.00000
    320      -5.1803      1.00000
    321      -5.1775      1.00000
    322      -5.1537      1.00000
    323      -5.1369      1.00000
    324      -5.1248      1.00000
    325      -5.0423      1.00000
    326      -5.0352      1.00000
    327      -5.0230      1.00000
    328      -4.9881      1.00000
    329      -4.9599      1.00000
    330      -4.8944      1.00000
    331      -4.8748      1.00000
    332      -4.6712      1.00000
    333      -4.6642      1.00000
    334      -4.6456      1.00000
    335      -4.5849      1.00000
    336      -4.5253      1.00000
    337      -4.5184      1.00000
    338      -4.4999      1.00000
    339      -4.4501      1.00000
    340      -4.4403      1.00000
    341      -4.4335      1.00000
    342      -4.4224      1.00000
    343      -4.3985      1.00000
    344      -4.3870      1.00000
    345      -4.3839      1.00000
    346      -4.3802      1.00000
    347      -4.3630      1.00000
    348      -4.3564      1.00000
    349      -4.3480      1.00000
    350      -4.3341      1.00000
    351      -4.2803      1.00000
    352      -4.2796      1.00000
    353      -4.2458      1.00000
    354      -4.2062      1.00000
    355      -4.2036      1.00000
    356      -4.1472      1.00000
    357      -4.1189      1.00000
    358      -4.0986      1.00000
    359      -4.0900      1.00000
    360      -4.0726      1.00000
    361      -4.0681      1.00000
    362      -4.0038      1.00000
    363      -4.0000      1.00000
    364      -3.8993      1.00000
    365      -3.5777      1.00000
    366      -3.5701      1.00000
    367      -1.4232      0.00000
    368      -1.4047      0.00000
    369      -1.3589      0.00000
    370      -1.2562      0.00000
    371      -1.2379      0.00000
    372      -1.2081      0.00000
    373      -1.1852      0.00000
    374      -1.1794      0.00000
    375      -1.1097      0.00000
    376      -1.0531      0.00000
    377      -1.0484      0.00000
    378      -0.9147      0.00000
    379      -0.1744      0.00000
    380      -0.0568      0.00000
    381      -0.0383      0.00000
    382      -0.0095      0.00000
    383      -0.0017      0.00000
    384       0.0431      0.00000
    385       0.1273      0.00000
    386       0.1551      0.00000
    387       0.1849      0.00000
    388       0.2174      0.00000
    389       0.2436      0.00000
    390       0.2797      0.00000
    391       0.3083      0.00000
    392       0.3980      0.00000
    393       0.4029      0.00000
    394       0.4659      0.00000
    395       0.4901      0.00000
    396       0.4963      0.00000
    397       0.5779      0.00000
    398       0.6538      0.00000
    399       0.7272      0.00000
    400       0.8580      0.00000
    401       0.8811      0.00000
    402       0.9270      0.00000
    403       0.9837      0.00000
    404       0.9902      0.00000
    405       1.0263      0.00000
    406       1.1778      0.00000
    407       1.1994      0.00000
    408       1.2135      0.00000
    409       1.2182      0.00000
    410       1.2381      0.00000
    411       1.2397      0.00000
    412       1.2462      0.00000
    413       1.3105      0.00000
    414       1.3349      0.00000
    415       1.3640      0.00000
    416       1.3862      0.00000
    417       1.4071      0.00000
    418       1.4412      0.00000
    419       1.4657      0.00000
    420       1.4831      0.00000
    421       1.4996      0.00000
    422       1.6405      0.00000
    423       1.6832      0.00000
    424       1.7417      0.00000
    425       1.7445      0.00000
    426       1.8021      0.00000
    427       1.8331      0.00000
    428       1.8558      0.00000
    429       1.8729      0.00000
    430       1.8985      0.00000
    431       1.9236      0.00000
    432       1.9555      0.00000
    433       2.0054      0.00000
    434       2.0802      0.00000
    435       2.0848      0.00000
    436       2.0960      0.00000
    437       2.1507      0.00000
    438       2.1657      0.00000
    439       2.2049      0.00000
    440       2.2245      0.00000
    441       2.2657      0.00000
    442       2.2970      0.00000
    443       2.3073      0.00000
    444       2.3166      0.00000
    445       2.3427      0.00000
    446       2.3481      0.00000
    447       2.4231      0.00000
    448       2.4627      0.00000
    449       2.4775      0.00000
    450       2.5200      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1281      1.00000
      2     -27.1229      1.00000
      3     -27.0751      1.00000
      4     -27.0659      1.00000
      5     -27.0638      1.00000
      6     -26.9513      1.00000
      7     -26.5403      1.00000
      8     -26.4948      1.00000
      9     -26.4798      1.00000
     10     -26.4760      1.00000
     11     -26.4473      1.00000
     12     -26.4374      1.00000
     13     -26.4337      1.00000
     14     -26.4333      1.00000
     15     -26.3706      1.00000
     16     -26.3448      1.00000
     17     -26.3026      1.00000
     18     -26.2527      1.00000
     19     -26.2472      1.00000
     20     -26.1976      1.00000
     21     -26.1886      1.00000
     22     -26.1864      1.00000
     23     -26.1170      1.00000
     24     -26.0726      1.00000
     25     -21.7225      1.00000
     26     -21.3775      1.00000
     27     -21.3732      1.00000
     28     -21.3527      1.00000
     29     -21.3492      1.00000
     30     -21.3255      1.00000
     31     -21.2949      1.00000
     32     -21.2568      1.00000
     33     -21.2544      1.00000
     34     -21.2416      1.00000
     35     -21.2153      1.00000
     36     -21.1826      1.00000
     37     -21.0715      1.00000
     38     -21.0618      1.00000
     39     -21.0266      1.00000
     40     -21.0146      1.00000
     41     -21.0092      1.00000
     42     -20.9501      1.00000
     43     -20.8792      1.00000
     44     -20.4744      1.00000
     45     -20.4453      1.00000
     46     -20.4321      1.00000
     47     -20.4152      1.00000
     48     -20.4079      1.00000
     49     -20.2487      1.00000
     50     -18.9413      1.00000
     51     -18.8539      1.00000
     52     -18.8518      1.00000
     53     -18.8295      1.00000
     54     -18.8167      1.00000
     55     -18.6683      1.00000
     56     -18.5367      1.00000
     57     -18.5304      1.00000
     58     -18.4781      1.00000
     59     -18.4697      1.00000
     60     -18.4625      1.00000
     61     -18.3514      1.00000
     62     -17.9653      1.00000
     63     -17.8603      1.00000
     64     -17.8571      1.00000
     65     -17.8288      1.00000
     66     -17.8161      1.00000
     67     -17.6693      1.00000
     68     -17.5816      1.00000
     69     -17.5724      1.00000
     70     -17.5542      1.00000
     71     -17.5438      1.00000
     72     -17.5257      1.00000
     73     -17.5194      1.00000
     74     -17.5069      1.00000
     75     -17.4927      1.00000
     76     -17.4903      1.00000
     77     -17.4841      1.00000
     78     -17.4716      1.00000
     79     -17.3597      1.00000
     80     -15.7301      1.00000
     81     -15.7074      1.00000
     82     -15.6993      1.00000
     83     -15.6656      1.00000
     84     -15.6408      1.00000
     85     -15.6179      1.00000
     86     -15.6122      1.00000
     87     -15.6065      1.00000
     88     -15.5768      1.00000
     89     -15.5667      1.00000
     90     -15.4899      1.00000
     91     -15.4391      1.00000
     92     -15.4046      1.00000
     93     -15.3770      1.00000
     94     -15.3343      1.00000
     95     -15.3119      1.00000
     96     -15.3058      1.00000
     97     -15.1938      1.00000
     98     -14.2403      1.00000
     99     -14.2389      1.00000
    100     -14.1913      1.00000
    101     -14.0883      1.00000
    102     -14.0781      1.00000
    103     -14.0666      1.00000
    104     -14.0345      1.00000
    105     -13.9980      1.00000
    106     -13.9736      1.00000
    107     -13.9635      1.00000
    108     -13.9400      1.00000
    109     -13.8784      1.00000
    110     -13.8508      1.00000
    111     -13.7660      1.00000
    112     -13.7644      1.00000
    113     -13.7344      1.00000
    114     -13.7154      1.00000
    115     -13.5325      1.00000
    116     -13.2416      1.00000
    117     -13.2400      1.00000
    118     -13.1898      1.00000
    119     -13.1012      1.00000
    120     -13.0884      1.00000
    121     -13.0842      1.00000
    122     -12.9817      1.00000
    123     -12.9805      1.00000
    124     -12.9459      1.00000
    125     -12.9391      1.00000
    126     -12.9198      1.00000
    127     -12.7589      1.00000
    128     -12.6140      1.00000
    129     -12.2565      1.00000
    130     -12.2545      1.00000
    131     -12.2042      1.00000
    132     -12.1891      1.00000
    133     -12.0865      1.00000
    134     -11.7465      1.00000
    135     -11.2550      1.00000
    136     -11.2335      1.00000
    137     -11.1947      1.00000
    138     -11.1479      1.00000
    139     -11.0858      1.00000
    140     -11.0621      1.00000
    141     -10.9796      1.00000
    142     -10.9558      1.00000
    143     -10.9518      1.00000
    144     -10.9495      1.00000
    145     -10.9191      1.00000
    146     -10.9111      1.00000
    147     -10.8887      1.00000
    148     -10.8836      1.00000
    149     -10.7874      1.00000
    150     -10.7574      1.00000
    151     -10.7563      1.00000
    152     -10.7295      1.00000
    153     -10.7214      1.00000
    154     -10.7073      1.00000
    155     -10.6969      1.00000
    156     -10.6824      1.00000
    157     -10.6626      1.00000
    158     -10.6326      1.00000
    159     -10.6053      1.00000
    160     -10.5698      1.00000
    161     -10.5640      1.00000
    162     -10.5473      1.00000
    163     -10.5206      1.00000
    164     -10.4903      1.00000
    165     -10.4872      1.00000
    166     -10.4341      1.00000
    167     -10.3415      1.00000
    168     -10.3381      1.00000
    169     -10.2057      1.00000
    170     -10.1247      1.00000
    171     -10.1200      1.00000
    172     -10.0253      1.00000
    173     -10.0218      1.00000
    174     -10.0150      1.00000
    175     -10.0127      1.00000
    176     -10.0105      1.00000
    177      -9.9844      1.00000
    178      -9.9548      1.00000
    179      -9.9196      1.00000
    180      -9.9081      1.00000
    181      -9.9036      1.00000
    182      -9.8641      1.00000
    183      -9.8600      1.00000
    184      -9.8089      1.00000
    185      -9.8039      1.00000
    186      -9.7851      1.00000
    187      -9.7806      1.00000
    188      -9.7782      1.00000
    189      -9.6799      1.00000
    190      -9.6643      1.00000
    191      -9.6095      1.00000
    192      -9.5132      1.00000
    193      -9.4915      1.00000
    194      -9.4910      1.00000
    195      -9.4705      1.00000
    196      -9.4504      1.00000
    197      -9.4171      1.00000
    198      -9.3753      1.00000
    199      -9.3334      1.00000
    200      -9.2995      1.00000
    201      -9.2953      1.00000
    202      -9.2687      1.00000
    203      -9.2393      1.00000
    204      -9.1982      1.00000
    205      -9.1935      1.00000
    206      -9.1862      1.00000
    207      -9.1822      1.00000
    208      -9.1621      1.00000
    209      -9.1266      1.00000
    210      -9.1169      1.00000
    211      -9.1156      1.00000
    212      -9.0287      1.00000
    213      -9.0258      1.00000
    214      -9.0107      1.00000
    215      -8.9522      1.00000
    216      -8.9407      1.00000
    217      -8.9403      1.00000
    218      -8.8458      1.00000
    219      -8.5568      1.00000
    220      -8.5221      1.00000
    221      -8.5073      1.00000
    222      -8.4316      1.00000
    223      -8.4092      1.00000
    224      -8.3581      1.00000
    225      -8.3189      1.00000
    226      -8.3079      1.00000
    227      -8.2772      1.00000
    228      -8.1847      1.00000
    229      -8.1710      1.00000
    230      -8.1489      1.00000
    231      -8.1147      1.00000
    232      -8.0503      1.00000
    233      -8.0448      1.00000
    234      -8.0286      1.00000
    235      -8.0225      1.00000
    236      -8.0178      1.00000
    237      -7.9822      1.00000
    238      -7.9809      1.00000
    239      -7.9120      1.00000
    240      -7.9037      1.00000
    241      -7.8381      1.00000
    242      -7.8200      1.00000
    243      -7.7961      1.00000
    244      -7.7863      1.00000
    245      -7.7840      1.00000
    246      -7.6797      1.00000
    247      -7.6327      1.00000
    248      -7.5696      1.00000
    249      -7.5469      1.00000
    250      -7.5366      1.00000
    251      -7.4373      1.00000
    252      -7.3341      1.00000
    253      -7.3091      1.00000
    254      -7.2799      1.00000
    255      -7.2557      1.00000
    256      -7.2239      1.00000
    257      -7.1936      1.00000
    258      -7.1745      1.00000
    259      -7.1709      1.00000
    260      -7.1116      1.00000
    261      -7.0999      1.00000
    262      -7.0433      1.00000
    263      -7.0381      1.00000
    264      -7.0273      1.00000
    265      -7.0188      1.00000
    266      -6.9951      1.00000
    267      -6.9725      1.00000
    268      -6.9663      1.00000
    269      -6.9496      1.00000
    270      -6.9406      1.00000
    271      -6.9324      1.00000
    272      -6.9222      1.00000
    273      -6.8698      1.00000
    274      -6.8651      1.00000
    275      -6.8069      1.00000
    276      -6.7924      1.00000
    277      -6.7764      1.00000
    278      -6.7653      1.00000
    279      -6.7548      1.00000
    280      -6.7216      1.00000
    281      -6.7108      1.00000
    282      -6.7078      1.00000
    283      -6.6852      1.00000
    284      -6.6177      1.00000
    285      -6.4430      1.00000
    286      -6.0146      1.00000
    287      -6.0063      1.00000
    288      -5.9669      1.00000
    289      -5.8688      1.00000
    290      -5.7798      1.00000
    291      -5.7760      1.00000
    292      -5.7631      1.00000
    293      -5.7497      1.00000
    294      -5.7268      1.00000
    295      -5.7260      1.00000
    296      -5.7224      1.00000
    297      -5.7190      1.00000
    298      -5.7100      1.00000
    299      -5.7081      1.00000
    300      -5.6964      1.00000
    301      -5.6797      1.00000
    302      -5.6370      1.00000
    303      -5.6059      1.00000
    304      -5.6028      1.00000
    305      -5.5646      1.00000
    306      -5.5114      1.00000
    307      -5.5086      1.00000
    308      -5.4730      1.00000
    309      -5.3946      1.00000
    310      -5.3652      1.00000
    311      -5.3003      1.00000
    312      -5.2979      1.00000
    313      -5.2265      1.00000
    314      -5.0775      1.00000
    315      -5.0067      1.00000
    316      -4.9429      1.00000
    317      -4.6823      1.00000
    318      -4.6652      1.00000
    319      -4.6176      1.00000
    320      -4.6090      1.00000
    321      -4.5474      1.00000
    322      -4.5049      1.00000
    323      -4.4254      1.00000
    324      -4.4000      1.00000
    325      -4.3114      1.00000
    326      -4.1553      1.00000
    327      -4.1440      1.00000
    328      -4.1012      1.00000
    329      -4.0924      1.00000
    330      -4.0153      1.00000
    331      -4.0085      1.00000
    332      -3.9998      1.00000
    333      -3.9101      1.00000
    334      -3.8536      1.00000
    335      -3.8240      1.00000
    336      -3.8130      1.00000
    337      -3.8094      1.00000
    338      -3.6755      1.00000
    339      -3.6665      1.00000
    340      -3.5307      1.00000
    341      -3.4895      1.00000
    342      -3.4817      1.00000
    343      -3.4568      1.00000
    344      -3.4524      1.00000
    345      -3.4508      1.00000
    346      -3.4013      0.99783
    347      -3.3931      0.95472
    348      -3.3632      0.04745
    349      -2.8985      0.00000
    350      -2.8632      0.00000
    351      -2.7569      0.00000
    352      -2.7015      0.00000
    353      -2.6976      0.00000
    354      -2.6939      0.00000
    355      -2.2989      0.00000
    356      -2.2675      0.00000
    357      -2.2478      0.00000
    358      -2.1983      0.00000
    359      -2.1737      0.00000
    360      -2.1644      0.00000
    361      -2.0836      0.00000
    362      -2.0329      0.00000
    363      -2.0315      0.00000
    364      -2.0240      0.00000
    365      -2.0184      0.00000
    366      -2.0139      0.00000
    367      -1.3089      0.00000
    368      -1.2434      0.00000
    369      -1.2279      0.00000
    370      -1.1663      0.00000
    371      -1.1289      0.00000
    372      -1.1239      0.00000
    373      -1.1151      0.00000
    374      -1.0937      0.00000
    375      -1.0630      0.00000
    376      -1.0037      0.00000
    377      -1.0023      0.00000
    378      -0.8779      0.00000
    379      -0.1617      0.00000
    380      -0.0351      0.00000
    381      -0.0099      0.00000
    382       0.0220      0.00000
    383       0.0298      0.00000
    384       0.0631      0.00000
    385       0.1737      0.00000
    386       0.2192      0.00000
    387       0.3161      0.00000
    388       0.3312      0.00000
    389       0.3360      0.00000
    390       0.4098      0.00000
    391       0.4240      0.00000
    392       0.4715      0.00000
    393       0.4757      0.00000
    394       0.5295      0.00000
    395       0.5587      0.00000
    396       0.5654      0.00000
    397       0.5998      0.00000
    398       0.7164      0.00000
    399       0.7521      0.00000
    400       0.8631      0.00000
    401       0.8872      0.00000
    402       0.9319      0.00000
    403       0.9861      0.00000
    404       1.0276      0.00000
    405       1.0385      0.00000
    406       1.1986      0.00000
    407       1.2252      0.00000
    408       1.2402      0.00000
    409       1.2596      0.00000
    410       1.2639      0.00000
    411       1.2669      0.00000
    412       1.2877      0.00000
    413       1.3184      0.00000
    414       1.3640      0.00000
    415       1.3802      0.00000
    416       1.3938      0.00000
    417       1.4192      0.00000
    418       1.4338      0.00000
    419       1.4864      0.00000
    420       1.5218      0.00000
    421       1.5315      0.00000
    422       1.6595      0.00000
    423       1.7445      0.00000
    424       1.7491      0.00000
    425       1.7639      0.00000
    426       1.8184      0.00000
    427       1.8447      0.00000
    428       1.8707      0.00000
    429       1.8888      0.00000
    430       1.8969      0.00000
    431       1.9389      0.00000
    432       1.9498      0.00000
    433       2.0348      0.00000
    434       2.0912      0.00000
    435       2.1012      0.00000
    436       2.1146      0.00000
    437       2.1524      0.00000
    438       2.1707      0.00000
    439       2.2341      0.00000
    440       2.2595      0.00000
    441       2.2931      0.00000
    442       2.3351      0.00000
    443       2.3516      0.00000
    444       2.3643      0.00000
    445       2.3669      0.00000
    446       2.4188      0.00000
    447       2.4497      0.00000
    448       2.4725      0.00000
    449       2.5279      0.00000
    450       2.6455      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
-14.381  -0.002   0.002  -0.017   0.000 -14.491  -0.002   0.001
 -0.002 -14.368  -0.000  -0.002  -0.015  -0.002 -14.479  -0.000
  0.002  -0.000 -14.392  -0.001   0.000   0.001  -0.000 -14.502
 -0.017  -0.002  -0.001 -14.369  -0.001  -0.016  -0.002  -0.001
  0.000  -0.015   0.000  -0.001 -14.382   0.000  -0.015   0.000
-14.491  -0.002   0.001  -0.016   0.000 -14.541  -0.001   0.001
 -0.002 -14.479  -0.000  -0.002  -0.015  -0.001 -14.530  -0.000
  0.001  -0.000 -14.502  -0.001   0.000   0.001  -0.000 -14.551
 -0.016  -0.002  -0.001 -14.480  -0.001  -0.015  -0.002  -0.001
  0.000  -0.015   0.000  -0.001 -14.492   0.000  -0.014   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.001  -0.000   0.001  -0.001  -0.001   0.001
 -0.000  -0.001  -0.001  -0.002  -0.000  -0.000  -0.001  -0.001
 -0.001  -0.000   0.001  -0.001  -0.002  -0.001  -0.000   0.001
 -0.002  -0.001   0.001   0.000   0.002  -0.002  -0.001   0.001
  0.000  -0.001  -0.002  -0.002   0.000   0.000  -0.001  -0.002
 -0.001   0.000   0.001  -0.001  -0.002  -0.001   0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.380  -0.002   0.002  -0.017   0.000 -14.490  -0.002   0.002
 -0.002 -14.367  -0.000  -0.002  -0.016  -0.002 -14.478  -0.000
  0.002  -0.000 -14.391  -0.001   0.000   0.002  -0.000 -14.501
 -0.017  -0.002  -0.001 -14.368  -0.001  -0.017  -0.002  -0.001
  0.000  -0.016   0.000  -0.001 -14.380   0.000  -0.015   0.000
-14.490  -0.002   0.002  -0.017   0.000 -14.540  -0.002   0.002
 -0.002 -14.478  -0.000  -0.002  -0.015  -0.002 -14.528  -0.000
  0.002  -0.000 -14.501  -0.001   0.000   0.002  -0.000 -14.550
 -0.017  -0.002  -0.001 -14.479  -0.001  -0.016  -0.002  -0.001
  0.000  -0.015   0.000  -0.001 -14.491   0.000  -0.014   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.002  -0.001   0.001  -0.000   0.001  -0.002  -0.001   0.001
 -0.000  -0.001  -0.001  -0.002  -0.000  -0.000  -0.001  -0.001
 -0.001  -0.000   0.001  -0.001  -0.002  -0.001  -0.000   0.001
 -0.002  -0.001   0.001   0.000   0.002  -0.002  -0.001   0.001
  0.000  -0.001  -0.002  -0.002   0.000   0.000  -0.001  -0.002
 -0.001   0.000   0.001  -0.001  -0.002  -0.001   0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.645  -0.051  -0.017  -1.986   0.049  -1.599   0.047   0.016   1.848  -0.046   0.016  -0.001  -0.019  -0.016  -0.027   0.003
 -0.051   5.041   0.010  -0.037  -1.969   0.047  -2.898  -0.009   0.034   1.832   0.010  -0.001  -0.015  -0.005  -0.016   0.001
 -0.017   0.010   2.191  -0.002  -0.018   0.016  -0.009  -0.246   0.002   0.017  -0.008   0.001   0.011   0.011   0.017  -0.002
 -1.986  -0.037  -0.002   5.009   0.046   1.848   0.034   0.002  -2.869  -0.044   0.006   0.001  -0.016  -0.007  -0.031   0.002
  0.049  -1.969  -0.018   0.046   3.567  -0.046   1.832   0.017  -0.044  -1.526   0.002   0.001  -0.004  -0.008  -0.018  -0.002
 -1.599   0.047   0.016   1.848  -0.046   1.553  -0.043  -0.016  -1.715   0.043  -0.014   0.002   0.017   0.014   0.022  -0.004
  0.047  -2.898  -0.009   0.034   1.832  -0.043   2.758   0.008  -0.031  -1.700  -0.009   0.001   0.012   0.005   0.014  -0.002
  0.016  -0.009  -0.246   0.002   0.017  -0.016   0.008   0.297  -0.002  -0.016   0.007  -0.001  -0.010  -0.006  -0.016   0.002
  1.848   0.034   0.002  -2.869  -0.044  -1.715  -0.031  -0.002   2.732   0.041  -0.006  -0.000   0.014   0.007   0.027  -0.003
 -0.046   1.832   0.017  -0.044  -1.526   0.043  -1.700  -0.016   0.041   1.485  -0.001  -0.001   0.000   0.007   0.018   0.002
  0.016   0.010  -0.008   0.006   0.002  -0.014  -0.009   0.007  -0.006  -0.001   2.269  -0.636   0.009   0.010   0.014  -0.003
 -0.001  -0.001   0.001   0.001   0.001   0.002   0.001  -0.001  -0.000  -0.001  -0.636   0.189  -0.003  -0.003  -0.006   0.001
 -0.019  -0.015   0.011  -0.016  -0.004   0.017   0.012  -0.010   0.014   0.000   0.009  -0.003   0.325  -0.001  -0.002  -0.070
 -0.016  -0.005   0.011  -0.007  -0.008   0.014   0.005  -0.006   0.007   0.007   0.010  -0.003  -0.001   0.327  -0.001   0.000
 -0.027  -0.016   0.017  -0.031  -0.018   0.022   0.014  -0.016   0.027   0.018   0.014  -0.006  -0.002  -0.001   0.325   0.000
  0.003   0.001  -0.002   0.002  -0.002  -0.004  -0.002   0.002  -0.003   0.002  -0.003   0.001  -0.070   0.000   0.000   0.016
  0.002   0.001   0.001   0.002   0.001  -0.003  -0.001  -0.001  -0.002  -0.001  -0.003   0.001   0.000  -0.071   0.000  -0.000
  0.002   0.002  -0.003   0.003   0.004  -0.003  -0.003   0.004  -0.004  -0.004  -0.005   0.002   0.000   0.000  -0.070  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.004  -0.002   0.003  -0.010   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
 -0.010  -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   0.003  -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  -0.008   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  -0.000  -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  -0.008  -0.002  -0.001   0.008  -0.001   0.001   0.000  -0.000   0.001   0.001   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  -0.000   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  -0.000  -0.000   0.001   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        0.377   0.377   9.867  10.621
  2        0.386   0.401   9.875  10.662
  3        0.392   0.498   7.157   8.048
  4        0.394   0.501   7.155   8.050
  5        0.392   0.496   7.157   8.045
  6        0.392   0.497   7.153   8.042
  7        0.394   0.501   7.157   8.051
  8        0.394   0.500   7.156   8.050
  9        0.363   0.360   9.295  10.018
 10        0.385   0.445   9.095   9.926
 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        0.627   0.048   0.000   0.675
 15        0.628   0.048   0.000   0.676
 16        0.628   0.048   0.000   0.676
 17        0.628   0.048   0.000   0.676
 18        0.629   0.048   0.000   0.677
 19        0.627   0.048   0.000   0.675
 20        0.628   0.048   0.000   0.676
 21        0.628   0.048   0.000   0.676
 22        0.628   0.048   0.000   0.676
 23        0.628   0.048   0.000   0.676
 24        0.628   0.048   0.000   0.676
 25        0.634   0.047   0.000   0.681
 26        0.632   0.047   0.000   0.679
 27        0.634   0.047   0.000   0.681
 28        0.632   0.047   0.000   0.679
 29        0.627   0.048   0.000   0.675
 30        0.627   0.048   0.000   0.675
 31        0.628   0.048   0.000   0.676
 32        0.628   0.048   0.000   0.676
 33        0.628   0.048   0.000   0.676
 34        0.628   0.048   0.000   0.676
 35        0.628   0.120   0.000   0.748
 36        0.867   1.800   0.000   2.667
 37        0.867   1.800   0.000   2.667
 38        0.867   1.802   0.000   2.669
 39        0.868   1.797   0.000   2.665
 40        0.867   1.799   0.000   2.666
 41        0.867   1.799   0.000   2.666
 42        0.866   1.799   0.000   2.665
 43        0.868   1.802   0.000   2.670
 44        0.867   1.800   0.000   2.667
 45        0.867   1.800   0.000   2.667
 46        0.867   1.799   0.000   2.666
 47        0.867   1.798   0.000   2.665
 48        0.866   1.798   0.000   2.664
 49        0.868   1.800   0.000   2.668
 50        0.867   1.802   0.000   2.669
 51        0.867   1.799   0.000   2.666
 52        0.867   1.802   0.000   2.669
 53        0.867   1.798   0.000   2.665
 54        0.867   1.800   0.000   2.667
 55        0.867   1.800   0.000   2.667
 56        0.867   1.799   0.000   2.667
 57        0.867   1.800   0.000   2.667
 58        0.866   1.799   0.000   2.665
 59        0.868   1.802   0.000   2.669
 60        0.863   1.798   0.000   2.661
 61        0.863   1.798   0.000   2.661
 62        0.861   1.800   0.000   2.661
 63        0.863   1.792   0.000   2.655
 64        0.862   1.797   0.000   2.660
 65        0.862   1.798   0.000   2.660
 66        0.862   1.796   0.000   2.658
 67        0.863   1.800   0.000   2.663
 68        0.863   1.798   0.000   2.661
 69        0.863   1.798   0.000   2.661
 70        0.862   1.797   0.000   2.660
 71        0.862   1.798   0.000   2.660
 72        0.862   1.795   0.000   2.657
 73        0.863   1.799   0.000   2.661
 74        0.861   1.799   0.000   2.660
 75        0.861   1.797   0.000   2.658
 76        0.861   1.799   0.000   2.660
 77        0.861   1.796   0.000   2.658
 78        0.863   1.798   0.000   2.661
 79        0.863   1.798   0.000   2.661
 80        0.863   1.798   0.000   2.661
 81        0.862   1.798   0.000   2.661
 82        0.862   1.796   0.000   2.658
 83        0.863   1.799   0.000   2.662
 84        0.851   1.736   0.000   2.587
 85        0.851   1.736   0.000   2.587
 86        0.851   1.737   0.000   2.589
 87        0.850   1.734   0.000   2.584
 88        0.851   1.735   0.000   2.586
 89        0.851   1.736   0.000   2.587
 90        0.851   1.735   0.000   2.586
 91        0.852   1.736   0.000   2.588
 92        0.851   1.736   0.000   2.587
 93        0.851   1.736   0.000   2.588
 94        0.851   1.735   0.000   2.587
 95        0.851   1.735   0.000   2.586
 96        0.851   1.735   0.000   2.585
 97        0.851   1.736   0.000   2.587
 98        0.851   1.737   0.000   2.588
 99        0.851   1.735   0.000   2.586
100        0.851   1.737   0.000   2.588
101        0.851   1.735   0.000   2.585
102        0.851   1.736   0.000   2.587
103        0.851   1.736   0.000   2.587
104        0.851   1.736   0.000   2.587
105        0.851   1.736   0.000   2.587
106        0.851   1.735   0.000   2.586
107        0.851   1.737   0.000   2.588
108        1.243   2.626   0.000   3.869
109        1.243   2.628   0.000   3.870
110        1.243   2.611   0.000   3.854
111        1.255   2.592   0.000   3.848
112        1.242   2.625   0.000   3.867
113        1.242   2.626   0.000   3.868
114        1.242   2.627   0.000   3.869
115        1.242   2.628   0.000   3.870
116        1.243   2.627   0.000   3.869
117        1.243   2.626   0.000   3.869
118        1.242   2.625   0.000   3.867
119        1.242   2.626   0.000   3.868
120        1.242   2.626   0.000   3.868
121        1.243   2.627   0.000   3.869
122        1.243   2.611   0.000   3.854
123        1.242   2.618   0.000   3.860
124        1.243   2.611   0.000   3.855
125        1.242   2.618   0.000   3.860
126        1.243   2.627   0.000   3.869
127        1.243   2.626   0.000   3.869
128        1.242   2.626   0.000   3.868
129        1.242   2.628   0.000   3.870
130        1.242   2.627   0.000   3.869
131        1.243   2.628   0.000   3.871
132        1.256   2.553   0.000   3.809
133        1.258   2.552   0.000   3.810
134        1.255   2.548   0.000   3.803
135        1.254   2.558   0.000   3.813
136        1.256   2.554   0.000   3.810
137        1.256   2.555   0.000   3.811
138        1.256   2.554   0.000   3.810
139        1.256   2.555   0.000   3.811
140        1.256   2.546   0.000   3.803
141        1.257   2.557   0.000   3.814
142        1.256   2.547   0.000   3.803
143        1.257   2.557   0.000   3.814
144        1.596   3.520   0.000   5.116
145        1.596   3.519   0.000   5.116
146        1.596   3.520   0.000   5.116
147        1.597   3.519   0.000   5.115
148        1.596   3.520   0.000   5.116
149        1.596   3.520   0.000   5.116
150        1.560   3.585   0.000   5.145
151        1.560   3.585   0.000   5.146
152        1.560   3.587   0.000   5.147
153        1.560   3.583   0.000   5.142
154        1.560   3.586   0.000   5.146
155        1.560   3.585   0.000   5.145
156        1.560   3.585   0.000   5.145
157        1.560   3.585   0.000   5.145
158        1.560   3.586   0.000   5.146
159        1.560   3.583   0.000   5.143
160        1.560   3.586   0.000   5.146
161        1.560   3.584   0.000   5.144
162        1.565   3.468   0.000   5.033
------------------------------------------------
tot      156.292 295.018  81.066 532.375
 


 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   2.344   2.430
  4        0.013   0.075   2.350   2.438
  5        0.013   0.074   2.345   2.431
  6        0.013   0.074   2.353   2.440
  7        0.013   0.075   2.346   2.434
  8        0.013   0.075   2.347   2.435
  9        0.001   0.001   0.028   0.030
 10       -0.003   0.003   0.494   0.494
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35       -0.004   0.004   0.000  -0.000
 36        0.002   0.006   0.000   0.007
 37        0.002   0.006   0.000   0.008
 38        0.001   0.002   0.000   0.002
 39        0.001   0.002   0.000   0.002
 40        0.002   0.006   0.000   0.008
 41        0.002   0.006   0.000   0.008
 42        0.001   0.004   0.000   0.005
 43        0.001   0.004   0.000   0.005
 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        0.002   0.006   0.000   0.008
 48        0.001   0.004   0.000   0.005
 49        0.002   0.006   0.000   0.008
 50        0.001   0.002   0.000   0.002
 51        0.002   0.005   0.000   0.006
 52        0.001   0.002   0.000   0.002
 53        0.002   0.005   0.000   0.006
 54        0.002   0.006   0.000   0.007
 55        0.002   0.006   0.000   0.007
 56        0.002   0.006   0.000   0.008
 57        0.002   0.006   0.000   0.008
 58        0.001   0.004   0.000   0.005
 59        0.002   0.006   0.000   0.008
 60        0.000   0.001   0.000   0.001
 61        0.000   0.001   0.000   0.001
 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   0.002   0.000   0.002
 68        0.000   0.001   0.000   0.001
 69        0.000   0.001   0.000   0.001
 70        0.000   0.001   0.000   0.001
 71        0.000   0.001   0.000   0.001
 72       -0.000   0.001   0.000   0.001
 73       -0.000   0.001   0.000   0.001
 74        0.000   0.000   0.000   0.000
 75       -0.000   0.001   0.000   0.001
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.001   0.000   0.001
 78        0.000   0.001   0.000   0.001
 79        0.000   0.001   0.000   0.001
 80        0.000   0.001   0.000   0.001
 81        0.000   0.001   0.000   0.001
 82       -0.000   0.001   0.000   0.001
 83       -0.000   0.001   0.000   0.001
 84       -0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000   0.000   0.000   0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000   0.000   0.000   0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000   0.000   0.000   0.000
108        0.013   0.044   0.000   0.056
109        0.013   0.046   0.000   0.058
110        0.001   0.009   0.000   0.010
111        0.000   0.010   0.000   0.011
112        0.013   0.044   0.000   0.056
113        0.013   0.045   0.000   0.058
114        0.012   0.041   0.000   0.052
115        0.012   0.042   0.000   0.053
116        0.013   0.044   0.000   0.057
117        0.013   0.044   0.000   0.057
118        0.012   0.043   0.000   0.056
119        0.013   0.044   0.000   0.057
120        0.012   0.039   0.000   0.050
121        0.012   0.039   0.000   0.052
122        0.001   0.008   0.000   0.009
123        0.011   0.043   0.000   0.054
124        0.001   0.008   0.000   0.009
125        0.011   0.043   0.000   0.054
126        0.013   0.044   0.000   0.057
127        0.013   0.044   0.000   0.057
128        0.013   0.044   0.000   0.056
129        0.013   0.045   0.000   0.057
130        0.012   0.039   0.000   0.051
131        0.012   0.040   0.000   0.052
132        0.005  -0.008   0.000  -0.003
133        0.005  -0.008   0.000  -0.003
134        0.002  -0.004   0.000  -0.001
135        0.002  -0.003   0.000  -0.001
136        0.005  -0.008   0.000  -0.003
137        0.005  -0.008   0.000  -0.002
138        0.005  -0.008   0.000  -0.003
139        0.005  -0.008   0.000  -0.003
140        0.002  -0.004   0.000  -0.001
141        0.003  -0.005   0.000  -0.002
142        0.002  -0.004   0.000  -0.001
143        0.003  -0.005   0.000  -0.002
144        0.003   0.140   0.000   0.144
145        0.003   0.143   0.000   0.147
146        0.003   0.141   0.000   0.144
147        0.003   0.144   0.000   0.148
148        0.003   0.142   0.000   0.146
149        0.003   0.141   0.000   0.144
150        0.000   0.001   0.000   0.001
151        0.000   0.001   0.000   0.001
152        0.000   0.000   0.000   0.000
153        0.000   0.001   0.000   0.001
154        0.000   0.000   0.000   0.000
155        0.000   0.001   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       -0.000   0.000   0.000   0.000
162        0.004   0.224   0.000   0.227
------------------------------------------------
tot        0.432   2.492  14.611  17.535
 
    FORLOC:  cpu time    0.2766: real time    0.2768
    FORNL :  cpu time    8.2124: real time    8.2168
    STRESS:  cpu time   11.8703: real time   11.8756
    FORCOR:  cpu time    1.2413: real time    1.2444
    OFIELD:  cpu time    0.0028: real time    0.0033

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

         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)  -10.23944

 E6    (eV) :    -6.9657
 E8    (eV) :    -3.2738
 % E8        : 31.97
    FORVDW:  cpu time    0.8537: real time    0.9191

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   323.04335   323.04335   323.04335
  Ewald   21898.31814 24028.73597 24588.68036 -1388.76144  -733.49843  -896.93379
  Hartree 33570.49543 35390.17536 35920.63260 -1177.43981  -656.07411  -799.39001
  E(xc)   -3028.46858 -3027.39277 -3027.09306    -0.73335    -0.31939    -0.44547
  Local  -64699.36761-68622.27364-69705.55285  2547.24734  1385.30333  1691.40870
  n-local  -729.88482  -726.97772  -729.86196    -2.37726    -1.09270    -1.63608
  augment  1190.01254  1185.64241  1190.38402     3.61031     1.78692     2.87578
  Kinetic 11477.06294 11449.71943 11440.00761    18.33238     3.95922     4.04734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.71365    -4.78664    -4.79044     0.05505     0.02398     0.03780
  -------------------------------------------------------------------------------------
  Total      -3.50227    -4.11424    -4.55036    -0.06678     0.08882    -0.03572
  in kB      -0.73128    -0.85906    -0.95012    -0.01394     0.01854    -0.00746
  external pressure =       -0.85 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
 -----------------------------------------------------------------------------------------------
   0.186E+02 0.114E+02 0.811E+01   -.183E+02 -.112E+02 -.789E+01   -.321E+00 -.197E+00 -.220E+00
   0.169E+02 0.782E+01 0.233E+02   -.159E+02 -.724E+01 -.234E+02   -.108E+01 -.589E+00 0.101E+00
   -.508E+00 -.668E+03 0.226E+03   0.460E+00 0.668E+03 -.226E+03   0.507E-01 -.172E+00 0.936E-01
   0.203E+01 0.685E+03 -.227E+03   -.204E+01 -.685E+03 0.227E+03   0.757E-02 0.130E+00 -.277E-01
   -.585E+03 0.322E+03 0.229E+03   0.585E+03 -.323E+03 -.229E+03   -.168E+00 0.149E+00 0.112E+00
   0.601E+03 -.329E+03 -.230E+03   -.601E+03 0.329E+03 0.230E+03   0.223E+00 -.102E+00 -.901E-01
   0.458E-01 -.917E+00 -.705E+03   -.133E+00 0.869E+00 0.705E+03   0.911E-01 0.502E-01 -.153E+00
   0.719E+00 0.106E+01 0.721E+03   -.526E+00 -.965E+00 -.722E+03   -.197E+00 -.100E+00 0.106E+00
   0.890E+03 0.521E+03 0.370E+03   -.888E+03 -.520E+03 -.369E+03   -.211E+01 -.123E+01 -.975E+00
   -.645E+03 -.378E+03 -.326E+03   0.647E+03 0.379E+03 0.327E+03   -.202E+01 -.118E+01 -.149E+01
   0.237E+02 -.102E+03 0.211E+02   -.267E+02 0.107E+03 -.211E+02   0.297E+01 -.511E+01 0.115E-02
   -.242E+02 0.102E+03 -.212E+02   0.272E+02 -.107E+03 0.212E+02   -.298E+01 0.510E+01 0.229E-02
   0.746E+02 0.439E+02 0.716E+02   -.777E+02 -.457E+02 -.762E+02   0.306E+01 0.181E+01 0.461E+01
   -.782E+02 -.461E+02 -.565E+02   0.812E+02 0.478E+02 0.613E+02   -.295E+01 -.174E+01 -.483E+01
   -.775E+02 0.701E+02 0.215E+02   0.805E+02 -.752E+02 -.215E+02   -.305E+01 0.507E+01 0.408E-01
   0.778E+02 -.707E+02 -.217E+02   -.809E+02 0.757E+02 0.217E+02   0.306E+01 -.506E+01 -.533E-01
   -.237E+02 -.140E+02 -.102E+03   0.266E+02 0.157E+02 0.107E+03   -.294E+01 -.173E+01 -.482E+01
   0.218E+02 0.129E+02 0.105E+03   -.247E+02 -.146E+02 -.110E+03   0.291E+01 0.171E+01 0.484E+01
   0.325E+00 0.271E+02 -.103E+03   -.327E+00 -.305E+02 0.108E+03   0.162E-02 0.342E+01 -.483E+01
   -.482E+00 -.274E+02 0.103E+03   0.491E+00 0.308E+02 -.108E+03   -.906E-02 -.341E+01 0.483E+01
   -.776E+02 0.431E+02 0.592E+02   0.806E+02 -.448E+02 -.640E+02   -.306E+01 0.169E+01 0.477E+01
   0.776E+02 -.435E+02 -.600E+02   -.807E+02 0.452E+02 0.647E+02   0.306E+01 -.170E+01 -.476E+01
   -.997E+02 0.281E+02 0.201E+02   0.106E+03 -.280E+02 -.200E+02   -.591E+01 -.735E-01 -.568E-01
   0.101E+03 -.322E+02 -.209E+02   -.107E+03 0.322E+02 0.208E+02   0.591E+01 0.248E-01 0.111E+00
   0.746E+02 0.820E+02 0.181E+02   -.777E+02 -.870E+02 -.183E+02   0.306E+01 0.496E+01 0.193E+00
   -.792E+02 -.702E+02 -.250E+02   0.823E+02 0.752E+02 0.251E+02   -.305E+01 -.500E+01 -.104E+00
   0.108E+03 0.252E+02 0.180E+02   -.114E+03 -.255E+02 -.182E+02   0.582E+01 0.252E+00 0.176E+00
   -.999E+02 -.350E+02 -.248E+02   0.106E+03 0.352E+02 0.249E+02   -.585E+01 -.220E+00 -.852E-01
   0.236E+02 -.129E+02 -.103E+03   -.266E+02 0.145E+02 0.108E+03   0.299E+01 -.166E+01 -.482E+01
   -.242E+02 0.129E+02 0.103E+03   0.272E+02 -.146E+02 -.108E+03   -.299E+01 0.166E+01 0.482E+01
   -.114E+00 -.887E+02 0.590E+02   0.131E+00 0.922E+02 -.638E+02   -.179E-01 -.350E+01 0.477E+01
   -.448E-01 0.891E+02 -.595E+02   0.391E-01 -.926E+02 0.642E+02   0.959E-02 0.349E+01 -.477E+01
   -.238E+02 -.101E+03 0.198E+02   0.267E+02 0.106E+03 -.198E+02   -.294E+01 -.513E+01 -.704E-01
   0.209E+02 0.104E+03 -.210E+02   -.238E+02 -.109E+03 0.208E+02   0.291E+01 0.514E+01 0.134E+00
   -.949E+02 -.558E+02 -.110E+03   0.976E+02 0.574E+02 0.118E+03   -.263E+01 -.156E+01 -.756E+01
   -.119E+03 -.198E+03 0.139E+03   0.122E+03 0.199E+03 -.141E+03   -.320E+01 -.110E+01 0.240E+01
   0.121E+03 0.201E+03 -.140E+03   -.124E+03 -.202E+03 0.143E+03   0.320E+01 0.110E+01 -.243E+01
   0.242E+03 0.142E+03 -.312E+02   -.244E+03 -.144E+03 0.340E+02   0.222E+01 0.133E+01 -.276E+01
   -.233E+03 -.137E+03 0.608E+02   0.235E+03 0.138E+03 -.631E+02   -.212E+01 -.127E+01 0.225E+01
   -.231E+03 -.650E+01 0.140E+03   0.234E+03 0.878E+01 -.142E+03   -.250E+01 -.227E+01 0.239E+01
   0.235E+03 0.695E+01 -.141E+03   -.238E+03 -.923E+01 0.143E+03   0.249E+01 0.226E+01 -.242E+01
   0.123E+03 0.723E+02 -.224E+03   -.127E+03 -.742E+02 0.226E+03   0.322E+01 0.192E+01 -.182E+01
   -.123E+03 -.720E+02 0.240E+03   0.126E+03 0.740E+02 -.241E+03   -.334E+01 -.199E+01 0.152E+01
   0.157E+01 -.136E+03 -.233E+03   -.167E+01 0.140E+03 0.235E+03   0.103E+00 -.373E+01 -.184E+01
   0.254E+00 0.138E+03 0.236E+03   -.127E+00 -.141E+03 -.238E+03   -.126E+00 0.371E+01 0.184E+01
   -.232E+03 0.130E+03 -.513E+02   0.234E+03 -.132E+03 0.542E+02   -.250E+01 0.153E+01 -.293E+01
   0.235E+03 -.131E+03 0.517E+02   -.237E+03 0.133E+03 -.547E+02   0.250E+01 -.154E+01 0.295E+01
   -.106E+03 0.199E+03 0.142E+03   0.105E+03 -.202E+03 -.145E+03   0.631E+00 0.326E+01 0.233E+01
   0.122E+03 -.209E+03 -.144E+03   -.121E+03 0.212E+03 0.146E+03   -.643E+00 -.333E+01 -.230E+01
   0.242E+03 0.166E+02 0.145E+03   -.244E+03 -.145E+02 -.147E+03   0.216E+01 -.215E+01 0.211E+01
   -.234E+03 0.172E+02 -.155E+03   0.236E+03 -.193E+02 0.157E+03   -.233E+01 0.214E+01 -.216E+01
   0.132E+03 0.203E+03 0.145E+03   -.131E+03 -.205E+03 -.147E+03   -.833E+00 0.294E+01 0.210E+01
   -.981E+02 -.213E+03 -.154E+03   0.974E+02 0.216E+03 0.156E+03   0.737E+00 -.308E+01 -.216E+01
   -.119E+03 0.677E+02 -.232E+03   0.122E+03 -.696E+02 0.234E+03   -.321E+01 0.192E+01 -.183E+01
   0.121E+03 -.679E+02 0.235E+03   -.124E+03 0.698E+02 -.237E+03   0.318E+01 -.193E+01 0.184E+01
   0.123E+01 -.265E+03 -.525E+02   -.133E+01 0.268E+03 0.554E+02   0.102E+00 -.293E+01 -.294E+01
   0.134E+00 0.268E+03 0.536E+02   -.161E-01 -.271E+03 -.565E+02   -.117E+00 0.295E+01 0.297E+01
   0.123E+03 -.189E+03 0.141E+03   -.126E+03 0.190E+03 -.144E+03   0.316E+01 -.104E+01 0.235E+01
   -.124E+03 0.207E+03 -.144E+03   0.127E+03 -.208E+03 0.147E+03   -.323E+01 0.107E+01 -.232E+01
   0.279E+02 -.252E+03 0.691E+02   -.297E+02 0.255E+03 -.691E+02   0.179E+01 -.315E+01 0.215E-01
   -.278E+02 0.254E+03 -.703E+02   0.296E+02 -.257E+03 0.703E+02   -.177E+01 0.312E+01 -.207E-01
   0.205E+03 0.121E+03 0.146E+03   -.207E+03 -.121E+03 -.149E+03   0.138E+01 0.812E+00 0.227E+01
   -.208E+03 -.122E+03 -.107E+03   0.210E+03 0.123E+03 0.110E+03   -.164E+01 -.962E+00 -.307E+01
   -.207E+03 0.147E+03 0.702E+02   0.209E+03 -.150E+03 -.703E+02   -.189E+01 0.308E+01 0.448E-01
   0.209E+03 -.148E+03 -.715E+02   -.211E+03 0.151E+03 0.715E+02   0.189E+01 -.305E+01 -.506E-01
   -.265E+02 -.161E+02 -.253E+03   0.282E+02 0.171E+02 0.255E+03   -.173E+01 -.102E+01 -.291E+01
   0.224E+02 0.136E+02 0.269E+03   -.241E+02 -.147E+02 -.272E+03   0.175E+01 0.103E+01 0.281E+01
   -.951E-01 0.325E+02 -.261E+03   0.920E-01 -.346E+02 0.264E+03   0.251E-02 0.206E+01 -.300E+01
   0.425E+00 -.324E+02 0.263E+03   -.436E+00 0.344E+02 -.266E+03   0.115E-01 -.205E+01 0.299E+01
   -.208E+03 0.114E+03 0.116E+03   0.209E+03 -.115E+03 -.119E+03   -.190E+01 0.104E+01 0.289E+01
   0.209E+03 -.116E+03 -.117E+03   -.210E+03 0.117E+03 0.120E+03   0.188E+01 -.104E+01 -.285E+01
   -.227E+03 0.948E+02 0.678E+02   0.231E+03 -.948E+02 -.678E+02   -.354E+01 -.729E-01 -.625E-01
   0.238E+03 -.109E+03 -.722E+02   -.242E+03 0.109E+03 0.722E+02   0.357E+01 -.402E-02 0.688E-01
   0.205E+03 0.178E+03 0.662E+02   -.206E+03 -.180E+03 -.661E+02   0.135E+01 0.247E+01 -.176E-01
   -.210E+03 -.142E+03 -.856E+02   0.212E+03 0.145E+03 0.856E+02   -.155E+01 -.271E+01 -.459E-01
   0.255E+03 0.926E+02 0.663E+02   -.257E+03 -.925E+02 -.662E+02   0.281E+01 -.278E-01 -.216E-01
   -.226E+03 -.114E+03 -.848E+02   0.229E+03 0.114E+03 0.848E+02   -.311E+01 -.340E-01 -.288E-01
   0.275E+02 -.159E+02 -.260E+03   -.293E+02 0.169E+02 0.263E+03   0.181E+01 -.101E+01 -.300E+01
   -.279E+02 0.157E+02 0.262E+03   0.297E+02 -.167E+02 -.265E+03   -.179E+01 0.101E+01 0.299E+01
   -.970E+00 -.237E+03 0.115E+03   0.976E+00 0.239E+03 -.118E+03   -.700E-02 -.217E+01 0.289E+01
   0.100E+01 0.238E+03 -.116E+03   -.102E+01 -.241E+03 0.119E+03   0.159E-01 0.216E+01 -.287E+01
   -.271E+02 -.244E+03 0.668E+02   0.288E+02 0.247E+03 -.668E+02   -.179E+01 -.307E+01 -.753E-01
   0.199E+02 0.261E+03 -.724E+02   -.217E+02 -.264E+03 0.723E+02   0.176E+01 0.314E+01 0.739E-01
   0.229E+02 -.801E+02 0.114E+02   -.265E+02 0.754E+02 -.740E+01   0.360E+01 0.474E+01 -.403E+01
   -.229E+02 0.812E+02 -.129E+02   0.264E+02 -.765E+02 0.891E+01   -.355E+01 -.471E+01 0.404E+01
   0.549E+02 0.319E+02 0.684E+02   -.491E+02 -.284E+02 -.703E+02   -.584E+01 -.349E+01 0.198E+01
   -.631E+02 -.367E+02 -.454E+02   0.572E+02 0.332E+02 0.477E+02   0.591E+01 0.353E+01 -.233E+01
   -.596E+02 0.602E+02 0.117E+02   0.538E+02 -.611E+02 -.767E+01   0.586E+01 0.910E+00 -.405E+01
   0.599E+02 -.598E+02 -.131E+02   -.541E+02 0.607E+02 0.905E+01   -.584E+01 -.890E+00 0.407E+01
   -.248E+02 -.151E+02 -.702E+02   0.284E+02 0.173E+02 0.646E+02   -.362E+01 -.218E+01 0.566E+01
   0.178E+02 0.110E+02 0.892E+02   -.214E+02 -.132E+02 -.833E+02   0.369E+01 0.222E+01 -.592E+01
   -.189E+01 0.277E+02 -.799E+02   0.210E+01 -.319E+02 0.742E+02   -.215E+00 0.425E+01 0.578E+01
   0.114E+01 -.270E+02 0.803E+02   -.141E+01 0.312E+02 -.746E+02   0.269E+00 -.425E+01 -.578E+01
   -.598E+02 0.306E+02 0.528E+02   0.539E+02 -.271E+02 -.550E+02   0.586E+01 -.354E+01 0.218E+01
   0.596E+02 -.317E+02 -.529E+02   -.538E+02 0.282E+02 0.551E+02   -.584E+01 0.355E+01 -.217E+01
   -.754E+02 0.128E+02 0.966E+01   0.731E+02 -.726E+01 -.574E+01   0.232E+01 -.554E+01 -.396E+01
   0.869E+02 -.276E+02 -.183E+02   -.846E+02 0.221E+02 0.144E+02   -.235E+01 0.554E+01 0.393E+01
   0.553E+02 0.758E+02 0.841E+01   -.495E+02 -.766E+02 -.445E+01   -.587E+01 0.793E+00 -.399E+01
   -.625E+02 -.542E+02 -.210E+02   0.566E+02 0.550E+02 0.171E+02   0.589E+01 -.856E+00 0.392E+01
   0.928E+02 0.116E+02 0.859E+01   -.906E+02 -.611E+01 -.466E+01   -.219E+01 -.552E+01 -.396E+01
   -.776E+02 -.282E+02 -.209E+02   0.755E+02 0.226E+02 0.170E+02   0.214E+01 0.555E+01 0.391E+01
   0.225E+02 -.150E+02 -.798E+02   -.261E+02 0.172E+02 0.740E+02   0.359E+01 -.228E+01 0.579E+01
   -.229E+02 0.142E+02 0.802E+02   0.265E+02 -.164E+02 -.745E+02   -.357E+01 0.230E+01 -.578E+01
   -.227E+01 -.666E+02 0.522E+02   0.247E+01 0.598E+02 -.544E+02   -.202E+00 0.684E+01 0.217E+01
   0.146E+01 0.677E+02 -.522E+02   -.171E+01 -.609E+02 0.543E+02   0.252E+00 -.683E+01 -.216E+01
   -.251E+02 -.715E+02 0.933E+01   0.288E+02 0.668E+02 -.538E+01   -.369E+01 0.473E+01 -.398E+01
   0.176E+02 0.891E+02 -.184E+02   -.213E+02 -.844E+02 0.145E+02   0.369E+01 -.476E+01 0.392E+01
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   -.198E+03 0.108E+03 0.315E+03   0.222E+03 -.121E+03 -.353E+03   -.238E+02 0.131E+02 0.377E+02
   0.400E+03 -.112E+02 -.568E+01   -.446E+03 0.106E+02 0.500E+01   0.463E+02 0.677E+00 0.677E+00
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   -.552E+03 -.322E+03 -.122E+03   0.555E+03 0.324E+03 0.860E+02   -.357E+01 -.197E+01 0.360E+02
 -----------------------------------------------------------------------------------------------
   0.122E+02 0.691E+01 -.200E+02   -.568E-12 0.625E-12 0.313E-12   -.123E+02 -.693E+01 0.200E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.74892      6.35346      4.55003        -0.007536     -0.005451     -0.005034
     32.33718     19.10245     13.65138         0.013506      0.007897      0.010283
     10.77367      9.67072      3.42236        -0.000277     -0.003090      0.000725
     32.31659     15.79972     14.79716        -0.001885      0.003952     -0.002391
     13.65896      4.76725      3.41310        -0.001711      0.000220      0.000669
     29.44625     20.67815     14.80600         0.000551     -0.002612     -0.001881
     10.77095      6.36286      8.04982        -0.000706     -0.001082     -0.002320
     32.31920     19.09291     10.19120        -0.001277     -0.000371      0.000045
      8.17210      4.83832      3.46911        -0.001754     -0.002028     -0.001148
     35.19871     20.78250     15.06317         0.016070      0.009900     -0.007573
     13.33032     10.82892      1.40236        -0.001805     -0.000891      0.000322
     29.76188     14.62040     16.83286        -0.002019      0.001067      0.001733
      5.64189      3.32528      5.74743         0.001041      0.001083      0.002175
     37.40782     22.10296     12.59371        -0.007376     -0.004997      0.005786
     15.91448      6.46286      1.38529        -0.000321      0.000903     -0.001230
     27.17190     18.98269     16.85477        -0.000357      0.000568      0.001352
      8.20419      4.83587      9.84879        -0.001569     -0.001145      0.001634
     34.88007     20.61460      8.45266         0.003127      0.001549     -0.002646
     10.68352      9.33872      9.80617        -0.001007      0.002271      0.000025
     32.40488     16.10260      8.41614         0.000255     -0.000513     -0.000961
     15.91410      3.39810      5.68116        -0.000516     -0.000487      0.000899
     27.16629     22.06810     12.53573         0.000815      0.001023     -0.000936
     13.45257      1.92543      1.37762         0.001449     -0.001489     -0.001094
     29.69571     23.49728     16.79717        -0.007102      0.006630      0.005011
      5.64367      6.49892      1.29713        -0.000074      0.001412     -0.003213
     37.40452     19.04475     16.90120        -0.009219      0.005538      0.001334
      8.38770      1.82194      1.30147         0.000716     -0.000415     -0.003368
     34.76274     23.55845     16.89396        -0.001188     -0.011577      0.000764
     13.32109      4.83446      9.79885         0.001525     -0.001606      0.000104
     29.75879     20.62885      8.41895        -0.000821      0.000818      0.000173
     10.69145     12.30103      5.68683        -0.001245     -0.001386     -0.001157
     32.39884     13.14542     12.53923         0.003859     -0.000194     -0.002842
      8.20231     10.87140      1.38637         0.001367      0.001165      0.000353
     34.87633     14.65273     16.78849         0.005068     -0.009216      0.003456
     37.07686     21.88373     16.14965         0.018930      0.009588     -0.013519
     13.42050      8.75525      2.10666        -0.003171     -0.001336      0.001760
     29.66361     16.69194     16.12446        -0.002027      0.002684     -0.003881
      7.41476      4.37860      6.50548         0.003267      0.002049     -0.001148
     35.64877     21.05901     11.80505        -0.000055      0.000125      0.000243
     14.14175      7.53477      2.10242        -0.001713     -0.001432      0.000942
     28.94169     17.91211     16.12929        -0.001232     -0.001808     -0.002611
      8.12644      4.79777      7.65844         0.001544      0.000667     -0.001457
     34.94618     20.64553     10.64383        -0.003540     -0.001938      0.001044
     10.71795      9.42517      7.61657        -0.001158     -0.002046     -0.001881
     32.36271     16.01908     10.60535         0.001489      0.000883      0.000484
     14.13988      4.42548      6.45763        -0.003121      0.000747     -0.000212
     28.93816     21.03559     11.76016         0.002914     -0.001470     -0.000434
     11.59898      2.87823      2.05747         0.002202     -0.000036     -0.001237
     31.54494     22.52771     16.13843        -0.007797     -0.000351      0.004858
      7.41637      7.56102      2.04268        -0.000540     -0.001394      0.001307
     35.62850     17.97784     16.17495         0.008280     -0.001259      0.004762
     10.18092      2.85418      2.03930        -0.001562     -0.000671      0.000635
     32.96203     22.52990     16.17305         0.001121      0.005363      0.004776
     13.41712      4.82581      7.60969        -0.001780     -0.000391     -0.002251
     29.66056     20.63388     10.60788         0.001016     -0.000493      0.002433
     10.71955     10.25155      6.46468        -0.000754     -0.002608     -0.001313
     32.36288     15.19312     11.75783         0.002204      0.003336     -0.001362
      8.12760      8.78796      2.06439         0.001975      0.001039     -0.000894
     34.93662     16.74150     16.13615        -0.001736     -0.006491      0.003141
     13.87468      9.88495      1.40626        -0.003042      0.001775      0.000836
     29.21552     15.56322     16.83001        -0.002524     -0.002172      0.000890
      6.21151      3.66161      6.61251        -0.002762     -0.001222     -0.000247
     36.85631     21.77809     11.71131        -0.001371     -0.001063      0.004602
     15.34874      7.39414      1.39659        -0.001048     -0.000098      0.000150
     27.73930     18.05259     16.84149        -0.002832      0.003648     -0.000733
      7.66476      4.51817      8.95689         0.000445      0.000096      0.004429
     35.41259     20.92795      9.35016         0.000411      0.000117     -0.003926
     10.68448      9.96381      8.91357        -0.000813     -0.000278      0.000151
     32.40277     15.47895      9.30965         0.000758      0.003118     -0.002825
     15.34630      3.71194      6.55668         0.001115     -0.001081     -0.002224
     27.73414     21.75284     11.66085        -0.001033      0.001226      0.001949
     12.36290      1.91728      1.37085        -0.000011     -0.000930     -0.001720
     30.78518     23.49630     16.81399        -0.003697      0.001508      0.002704
      6.21213      7.42711      1.33118         0.000511      0.002289     -0.001351
     36.83868     18.11446     16.87741        -0.007440      0.000027     -0.000428
      9.47533      1.86585      1.33241         0.001296     -0.000756     -0.001887
     33.67444     23.51955     16.87360        -0.005839     -0.006676      0.000067
     13.86835      4.53079      8.90677        -0.001709      0.000203      0.002477
     29.21130     20.93226      9.31094         0.001964     -0.000690     -0.001580
     10.68879     11.65256      6.56251        -0.000719     -0.000494     -0.003434
     32.40018     13.79217     11.66229         0.002628     -0.001323     -0.000847
      7.66427      9.92383      1.37710         0.001310      0.000446     -0.000278
     35.40828     15.60348     16.80937         0.003697     -0.002820      0.002062
     15.05953      9.73755      0.71091        -0.000158      0.000285      0.000365
     28.03318     15.70980     17.53051        -0.001630      0.002152      0.000217
      5.76208      3.38871      7.89050         0.001597      0.001178      0.004888
     37.31028     22.05379     10.43454         0.000566      0.000167      0.000428
     15.78724      8.50851      0.70608        -0.001560      0.001377      0.000707
     27.30513     16.93863     17.53560        -0.001820     -0.001552      0.001917
      6.47939      3.81163      9.05185        -0.000765     -0.000486     -0.000545
     36.59698     21.63347      9.27134         0.001130      0.000635      0.001439
     10.64932     11.34236      9.00170        -0.000432      0.000438     -0.002372
     32.44590     14.10059      9.22348         0.000437     -0.002202     -0.001542
     15.78199      3.42090      7.83594         0.000169     -0.000292      0.002388
     27.29989     22.04625     10.38149         0.000885      0.000101     -0.001405
     11.65800      0.95011      0.67803         0.001782      0.000841      0.000038
     31.49436     24.45507     17.51185        -0.004057      0.003112      0.001570
      5.76215      8.54579      0.65667         0.003499      0.001675     -0.000260
     37.30169     16.99034     17.53657         0.004630     -0.000792      0.006387
     10.23070      0.92534      0.65885         0.002442      0.001300     -0.001718
     32.92214     24.47205     17.53666         0.000322      0.002254      0.004748
     15.05279      3.82504      8.99587         0.001836     -0.001256     -0.001217
     28.02891     21.64161      9.22157        -0.001176      0.001234      0.000936
     10.65199     12.17533      7.84126        -0.000855      0.000394     -0.000070
     32.44365     13.26786     10.38418         0.001260      0.001315     -0.002068
      6.47972      9.77980      0.67921         0.002303      0.001837      0.001377
     36.59029     15.75231     17.50841         0.001292     -0.004277      0.000682
     12.30767      8.55231      2.87220        -0.001139      0.000155     -0.000417
     30.77015     16.89411     15.34964        -0.002037     -0.000814     -0.000187
      8.12120      4.80232      5.41797        -0.004106     -0.002735      0.001374
     34.93460     20.63113     12.88829         0.003771      0.002739      0.002398
     13.42835      6.65419      2.86614         0.000185     -0.001900     -0.000284
     29.64957     18.79000     15.35666        -0.002355     -0.000193     -0.000134
      9.23504      5.45803      7.21314        -0.000804     -0.001244      0.001077
     33.83567     19.98445     11.07678        -0.000325      0.000431     -0.002984
     10.74718      8.13361      7.17373        -0.001468     -0.000622      0.000133
     32.32727     17.31100     11.04688         0.001796      0.000707     -0.001166
     13.42792      4.86178      5.37573         0.000407     -0.001618     -0.000536
     29.64848     20.59543     12.84156         0.000199      0.000416     -0.000224
     11.96146      3.94880      2.82353         0.001076     -0.000407     -0.000950
     31.17351     21.45822     15.37513        -0.007092     -0.003344      0.002815
      8.12383      6.67091      2.79653        -0.004819     -0.000661      0.000157
     34.89536     18.86413     15.43646         0.008006      0.007751      0.000191
      9.74933      3.90701      2.79181        -0.002540     -0.004819     -0.000198
     33.37673     21.45680     15.43476         0.009102      0.002024      0.000456
     12.30519      5.48381      7.16775        -0.000709     -0.001960      0.000613
     30.76974     19.97096     11.04978         0.000895      0.000279      0.000026
     10.74902      9.41797      5.38272        -0.000570     -0.000685     -0.000621
     32.32957     16.02820     12.83810         0.002458     -0.000085     -0.000855
      9.23637      8.58314      2.83349         0.001025     -0.000684     -0.000974
     33.82509     16.93917     15.36976        -0.004343     -0.004773      0.001114
     12.33745      7.28891      3.31001         0.000245     -0.000533     -0.001470
     30.73667     18.15479     14.90660        -0.001463     -0.000373      0.000218
      9.20699      5.44557      5.87235        -0.002487     -0.002364      0.001296
     33.86324     19.99675     12.42127        -0.000930      0.000309     -0.001344
     10.76309      8.15963      5.83673        -0.001261     -0.000294      0.000642
     32.31038     17.28576     12.38288         0.002222      0.000324     -0.000165
     12.33657      5.48798      5.83091         0.000011     -0.002614      0.000826
     30.73734     19.96566     12.38565         0.000841      0.000351      0.000695
     10.83720      4.54388      3.24783        -0.001480     -0.003755     -0.000093
     32.29006     20.84139     14.97089        -0.002193      0.002195      0.003474
      9.20841      7.31111      3.25623        -0.003060     -0.001047     -0.000051
     33.83014     18.21524     14.96817         0.002708     -0.002976      0.002831
     10.79940     11.72358      2.73293        -0.002480     -0.003386      0.000112
     32.34609     13.75397     15.50385         0.003455      0.010765      0.005436
     15.46618      3.79540      2.72104        -0.003583     -0.000740     -0.000398
     27.66626     21.67386     15.53027         0.010686      0.005395      0.002218
     10.80757      6.37983     10.21389         0.001052      0.001082     -0.002768
     32.31227     19.08497      8.02582         0.000817      0.002496      0.001936
     16.96742      8.39339      0.00098        -0.001332     -0.000326      0.001707
     15.52121     10.83287      0.01128        -0.002570      0.001075      0.002162
     37.07242     21.92154      8.00661        -0.001285     -0.000530      0.003143
      6.00618      3.52456     10.31377        -0.002032     -0.001357      0.003726
     10.61691     13.54848      7.96098        -0.001090      0.000176     -0.002531
     10.61047     11.89482     10.26494         0.000041     -0.000393     -0.000961
     15.51269      3.51893     10.25983        -0.000535      0.000431      0.000561
     16.96100      2.71583      7.95785         0.000564     -0.000128     -0.000991
     30.76696     25.40966     18.19183         0.000687      0.001267     -0.003349
     33.60356     25.45278     18.22888         0.000268     -0.003040     -0.000852
     37.06797     14.64912     18.18458         0.002553      0.000840     -0.002298
     16.61257     17.10386     18.22783        -0.001576      0.002518      0.001302
     36.77741     21.70581     15.24040         0.001258      0.002181     -0.024804
 -----------------------------------------------------------------------------------
    total drift:                               -0.016882     -0.017499      0.003300


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1189.46155324 eV

  energy  without entropy=    -1189.46013190  energy(sigma->0) =    -1189.46084257
 


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


    POTLOK:  cpu time    1.2461: real time    1.2473


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


 stress matrix after NEB project (eV)
     -3.50227     -0.06678     -0.03572
     -0.06678     -4.11424      0.08882
     -0.03572      0.08882     -4.55036
  FORCES: max atom, RMS     0.025161    0.005632
  FORCE total and by dimension    0.071682    0.024804
  Stress total and by dimension    7.065825    4.550359
 writing wavefunctions
     LOOP+:  cpu time  165.1496: real time  165.8461
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.377   0.377   9.867  10.621
  2        0.386   0.401   9.875  10.662
  3        0.392   0.498   7.157   8.048
  4        0.394   0.501   7.155   8.050
  5        0.392   0.496   7.157   8.045
  6        0.392   0.497   7.153   8.042
  7        0.394   0.501   7.157   8.051
  8        0.394   0.500   7.156   8.050
  9        0.363   0.360   9.295  10.018
 10        0.385   0.445   9.095   9.926
 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        0.627   0.048   0.000   0.675
 15        0.628   0.048   0.000   0.676
 16        0.628   0.048   0.000   0.676
 17        0.628   0.048   0.000   0.676
 18        0.629   0.048   0.000   0.677
 19        0.627   0.048   0.000   0.675
 20        0.628   0.048   0.000   0.676
 21        0.628   0.048   0.000   0.676
 22        0.628   0.048   0.000   0.676
 23        0.628   0.048   0.000   0.676
 24        0.628   0.048   0.000   0.676
 25        0.634   0.047   0.000   0.681
 26        0.632   0.047   0.000   0.679
 27        0.634   0.047   0.000   0.681
 28        0.632   0.047   0.000   0.679
 29        0.627   0.048   0.000   0.675
 30        0.627   0.048   0.000   0.675
 31        0.628   0.048   0.000   0.676
 32        0.628   0.048   0.000   0.676
 33        0.628   0.048   0.000   0.676
 34        0.628   0.048   0.000   0.676
 35        0.628   0.120   0.000   0.748
 36        0.867   1.800   0.000   2.667
 37        0.867   1.800   0.000   2.667
 38        0.867   1.802   0.000   2.669
 39        0.868   1.797   0.000   2.665
 40        0.867   1.799   0.000   2.666
 41        0.867   1.799   0.000   2.666
 42        0.866   1.799   0.000   2.665
 43        0.868   1.802   0.000   2.670
 44        0.867   1.800   0.000   2.667
 45        0.867   1.800   0.000   2.667
 46        0.867   1.799   0.000   2.666
 47        0.867   1.798   0.000   2.665
 48        0.866   1.798   0.000   2.664
 49        0.868   1.800   0.000   2.668
 50        0.867   1.802   0.000   2.669
 51        0.867   1.799   0.000   2.666
 52        0.867   1.802   0.000   2.669
 53        0.867   1.798   0.000   2.665
 54        0.867   1.800   0.000   2.667
 55        0.867   1.800   0.000   2.667
 56        0.867   1.799   0.000   2.667
 57        0.867   1.800   0.000   2.667
 58        0.866   1.799   0.000   2.665
 59        0.868   1.802   0.000   2.669
 60        0.863   1.798   0.000   2.661
 61        0.863   1.798   0.000   2.661
 62        0.861   1.800   0.000   2.661
 63        0.863   1.792   0.000   2.655
 64        0.862   1.797   0.000   2.660
 65        0.862   1.798   0.000   2.660
 66        0.862   1.796   0.000   2.658
 67        0.863   1.800   0.000   2.663
 68        0.863   1.798   0.000   2.661
 69        0.863   1.798   0.000   2.661
 70        0.862   1.797   0.000   2.660
 71        0.862   1.798   0.000   2.660
 72        0.862   1.795   0.000   2.657
 73        0.863   1.799   0.000   2.661
 74        0.861   1.799   0.000   2.660
 75        0.861   1.797   0.000   2.658
 76        0.861   1.799   0.000   2.660
 77        0.861   1.796   0.000   2.658
 78        0.863   1.798   0.000   2.661
 79        0.863   1.798   0.000   2.661
 80        0.863   1.798   0.000   2.661
 81        0.862   1.798   0.000   2.661
 82        0.862   1.796   0.000   2.658
 83        0.863   1.799   0.000   2.662
 84        0.851   1.736   0.000   2.587
 85        0.851   1.736   0.000   2.587
 86        0.851   1.737   0.000   2.589
 87        0.850   1.734   0.000   2.584
 88        0.851   1.735   0.000   2.586
 89        0.851   1.736   0.000   2.587
 90        0.851   1.735   0.000   2.586
 91        0.852   1.736   0.000   2.588
 92        0.851   1.736   0.000   2.587
 93        0.851   1.736   0.000   2.588
 94        0.851   1.735   0.000   2.587
 95        0.851   1.735   0.000   2.586
 96        0.851   1.735   0.000   2.585
 97        0.851   1.736   0.000   2.587
 98        0.851   1.737   0.000   2.588
 99        0.851   1.735   0.000   2.586
100        0.851   1.737   0.000   2.588
101        0.851   1.735   0.000   2.585
102        0.851   1.736   0.000   2.587
103        0.851   1.736   0.000   2.587
104        0.851   1.736   0.000   2.587
105        0.851   1.736   0.000   2.587
106        0.851   1.735   0.000   2.586
107        0.851   1.737   0.000   2.588
108        1.243   2.626   0.000   3.869
109        1.243   2.628   0.000   3.870
110        1.243   2.611   0.000   3.854
111        1.255   2.592   0.000   3.848
112        1.242   2.625   0.000   3.867
113        1.242   2.626   0.000   3.868
114        1.242   2.627   0.000   3.869
115        1.242   2.628   0.000   3.870
116        1.243   2.627   0.000   3.869
117        1.243   2.626   0.000   3.869
118        1.242   2.625   0.000   3.867
119        1.242   2.626   0.000   3.868
120        1.242   2.626   0.000   3.868
121        1.243   2.627   0.000   3.869
122        1.243   2.611   0.000   3.854
123        1.242   2.618   0.000   3.860
124        1.243   2.611   0.000   3.855
125        1.242   2.618   0.000   3.860
126        1.243   2.627   0.000   3.869
127        1.243   2.626   0.000   3.869
128        1.242   2.626   0.000   3.868
129        1.242   2.628   0.000   3.870
130        1.242   2.627   0.000   3.869
131        1.243   2.628   0.000   3.871
132        1.256   2.553   0.000   3.809
133        1.258   2.552   0.000   3.810
134        1.255   2.548   0.000   3.803
135        1.254   2.558   0.000   3.813
136        1.256   2.554   0.000   3.810
137        1.256   2.555   0.000   3.811
138        1.256   2.554   0.000   3.810
139        1.256   2.555   0.000   3.811
140        1.256   2.546   0.000   3.803
141        1.257   2.557   0.000   3.814
142        1.256   2.547   0.000   3.803
143        1.257   2.557   0.000   3.814
144        1.596   3.520   0.000   5.116
145        1.596   3.519   0.000   5.116
146        1.596   3.520   0.000   5.116
147        1.597   3.519   0.000   5.115
148        1.596   3.520   0.000   5.116
149        1.596   3.520   0.000   5.116
150        1.560   3.585   0.000   5.145
151        1.560   3.585   0.000   5.146
152        1.560   3.587   0.000   5.147
153        1.560   3.583   0.000   5.142
154        1.560   3.586   0.000   5.146
155        1.560   3.585   0.000   5.145
156        1.560   3.585   0.000   5.145
157        1.560   3.585   0.000   5.145
158        1.560   3.586   0.000   5.146
159        1.560   3.583   0.000   5.143
160        1.560   3.586   0.000   5.146
161        1.560   3.584   0.000   5.144
162        1.565   3.468   0.000   5.033
------------------------------------------------
tot      156.292 295.018  81.066 532.375
 


 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   2.344   2.430
  4        0.013   0.075   2.350   2.438
  5        0.013   0.074   2.345   2.431
  6        0.013   0.074   2.353   2.440
  7        0.013   0.075   2.346   2.434
  8        0.013   0.075   2.347   2.435
  9        0.001   0.001   0.028   0.030
 10       -0.003   0.003   0.494   0.494
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35       -0.004   0.004   0.000  -0.000
 36        0.002   0.006   0.000   0.007
 37        0.002   0.006   0.000   0.008
 38        0.001   0.002   0.000   0.002
 39        0.001   0.002   0.000   0.002
 40        0.002   0.006   0.000   0.008
 41        0.002   0.006   0.000   0.008
 42        0.001   0.004   0.000   0.005
 43        0.001   0.004   0.000   0.005
 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        0.002   0.006   0.000   0.008
 48        0.001   0.004   0.000   0.005
 49        0.002   0.006   0.000   0.008
 50        0.001   0.002   0.000   0.002
 51        0.002   0.005   0.000   0.006
 52        0.001   0.002   0.000   0.002
 53        0.002   0.005   0.000   0.006
 54        0.002   0.006   0.000   0.007
 55        0.002   0.006   0.000   0.007
 56        0.002   0.006   0.000   0.008
 57        0.002   0.006   0.000   0.008
 58        0.001   0.004   0.000   0.005
 59        0.002   0.006   0.000   0.008
 60        0.000   0.001   0.000   0.001
 61        0.000   0.001   0.000   0.001
 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   0.002   0.000   0.002
 68        0.000   0.001   0.000   0.001
 69        0.000   0.001   0.000   0.001
 70        0.000   0.001   0.000   0.001
 71        0.000   0.001   0.000   0.001
 72       -0.000   0.001   0.000   0.001
 73       -0.000   0.001   0.000   0.001
 74        0.000   0.000   0.000   0.000
 75       -0.000   0.001   0.000   0.001
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.001   0.000   0.001
 78        0.000   0.001   0.000   0.001
 79        0.000   0.001   0.000   0.001
 80        0.000   0.001   0.000   0.001
 81        0.000   0.001   0.000   0.001
 82       -0.000   0.001   0.000   0.001
 83       -0.000   0.001   0.000   0.001
 84       -0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000   0.000   0.000   0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000   0.000   0.000   0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000   0.000   0.000   0.000
108        0.013   0.044   0.000   0.056
109        0.013   0.046   0.000   0.058
110        0.001   0.009   0.000   0.010
111        0.000   0.010   0.000   0.011
112        0.013   0.044   0.000   0.056
113        0.013   0.045   0.000   0.058
114        0.012   0.041   0.000   0.052
115        0.012   0.042   0.000   0.053
116        0.013   0.044   0.000   0.057
117        0.013   0.044   0.000   0.057
118        0.012   0.043   0.000   0.056
119        0.013   0.044   0.000   0.057
120        0.012   0.039   0.000   0.050
121        0.012   0.039   0.000   0.052
122        0.001   0.008   0.000   0.009
123        0.011   0.043   0.000   0.054
124        0.001   0.008   0.000   0.009
125        0.011   0.043   0.000   0.054
126        0.013   0.044   0.000   0.057
127        0.013   0.044   0.000   0.057
128        0.013   0.044   0.000   0.056
129        0.013   0.045   0.000   0.057
130        0.012   0.039   0.000   0.051
131        0.012   0.040   0.000   0.052
132        0.005  -0.008   0.000  -0.003
133        0.005  -0.008   0.000  -0.003
134        0.002  -0.004   0.000  -0.001
135        0.002  -0.003   0.000  -0.001
136        0.005  -0.008   0.000  -0.003
137        0.005  -0.008   0.000  -0.002
138        0.005  -0.008   0.000  -0.003
139        0.005  -0.008   0.000  -0.003
140        0.002  -0.004   0.000  -0.001
141        0.003  -0.005   0.000  -0.002
142        0.002  -0.004   0.000  -0.001
143        0.003  -0.005   0.000  -0.002
144        0.003   0.140   0.000   0.144
145        0.003   0.143   0.000   0.147
146        0.003   0.141   0.000   0.144
147        0.003   0.144   0.000   0.148
148        0.003   0.142   0.000   0.146
149        0.003   0.141   0.000   0.144
150        0.000   0.001   0.000   0.001
151        0.000   0.001   0.000   0.001
152        0.000   0.000   0.000   0.000
153        0.000   0.001   0.000   0.001
154        0.000   0.000   0.000   0.000
155        0.000   0.001   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       -0.000   0.000   0.000   0.000
162        0.004   0.224   0.000   0.227
------------------------------------------------
tot        0.432   2.492  14.611  17.535
 

 total amount of memory used by VASP on root node   194837. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32273. kBytes
   fftplans  :      19586. kBytes
   grid      :      75264. kBytes
   one-center:        217. kBytes
   wavefun   :      37497. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      344.208
                            User time (sec):      339.984
                          System time (sec):        4.224
                         Elapsed time (sec):      347.887
  
                   Maximum memory used (kb):      381196.
                   Average memory used (kb):           0.
  
                          Minor page faults:       157408
                          Major page faults:            8
                 Voluntary context switches:        12877
