 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  02:40:28
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 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 Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  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=           1  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=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  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 Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 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 Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (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: Na Mg Cu  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.985  0.983  0.366- 213 2.70
   2  0.367  0.004  0.986- 214 2.68
   3  0.985  0.365  0.985- 215 2.70
   4  0.862  0.999  0.504- 123 2.11 120 2.11 117 2.16 122 2.17 213 2.60
   5  0.138  0.999  0.504- 121 2.12 118 2.12 119 2.15 124 2.15 213 2.60  10 3.66
   6  0.502  0.138  0.003- 129 2.11 126 2.11 127 2.14 132 2.15 214 2.55  13 3.60  14 3.62
   7  0.000  0.503  0.864- 139 2.11 136 2.11 133 2.17 138 2.17 215 2.59
   8  0.001  0.503  0.140- 134 2.12 137 2.12 135 2.14 140 2.15 215 2.60
   9  0.000  0.862  0.504- 141 2.13 146 2.13 147 2.19 144 2.19 213 2.58
  10  0.001  0.136  0.504- 143 2.10 148 2.11 142 2.13 145 2.13 213 2.60   5 3.66
  11  0.863  0.501  0.002- 152 2.11 155 2.11 154 2.16 149 2.17 215 2.59
  12  0.138  0.501  0.002- 153 2.11 150 2.12 156 2.14 151 2.15 215 2.60
  13  0.501  0.001  0.135- 160 2.11 163 2.12 162 2.14 157 2.15 214 2.51   6 3.60
  14  0.502  0.001  0.869- 161 2.11 158 2.12 159 2.17 164 2.18 214 2.50   6 3.62
  15  0.502  0.855  0.002- 216 1.90 131 2.04 128 2.04 125 2.07 130 2.08
  16  0.891  0.731  0.270-  44 1.09
  17  0.109  0.271  0.731-  45 1.09
  18  0.105  0.267  0.270-  46 1.09
  19  0.888  0.729  0.731-  47 1.09
  20  0.113  0.729  0.731-  48 1.09
  21  0.896  0.267  0.270-  49 1.09
  22  0.891  0.270  0.730-  50 1.09
  23  0.109  0.733  0.270-  51 1.09
  24  0.272  0.892  0.735-  52 1.09
  25  0.732  0.108  0.271-  53 1.09
  26  0.267  0.107  0.269-  54 1.09
  27  0.727  0.891  0.734-  55 1.09
  28  0.727  0.112  0.729-  56 1.09
  29  0.269  0.896  0.265-  57 1.09
  30  0.730  0.893  0.267-  58 1.09
  31  0.271  0.111  0.731-  59 1.09
  32  0.729  0.272  0.892-  60 1.09
  33  0.271  0.731  0.108-  61 1.09
  34  0.267  0.268  0.108-  62 1.09
  35  0.728  0.729  0.895-  63 1.09
  36  0.729  0.729  0.108-  64 1.09
  37  0.269  0.271  0.894-  65 1.09
  38  0.273  0.728  0.894-  66 1.09
  39  0.732  0.270  0.110-  67 1.09
  40  0.428  0.685  0.991- 116 1.11
  41  0.387  0.628  0.928- 116 1.10
  42  0.335  0.667  0.998- 116 1.10
  43  0.399  0.600  0.019- 116 1.10
  44  0.843  0.755  0.246-  16 1.09 112 1.40  92 1.40
  45  0.157  0.248  0.754-  17 1.09 113 1.40  93 1.40
  46  0.153  0.244  0.247-  18 1.09 110 1.40  94 1.40
  47  0.841  0.752  0.755-  19 1.09 111 1.40  95 1.40
  48  0.160  0.752  0.755-  20 1.09 114 1.40  96 1.40
  49  0.848  0.245  0.247-  21 1.09  97 1.40 115 1.40
  50  0.843  0.248  0.753-  22 1.09  98 1.40 108 1.40
  51  0.156  0.756  0.246-  23 1.09 109 1.40  99 1.40
  52  0.249  0.844  0.757-  24 1.09  96 1.40 100 1.40
  53  0.755  0.155  0.248-  25 1.09 101 1.40  97 1.40
  54  0.244  0.154  0.246-  26 1.09 102 1.40  94 1.40
  55  0.750  0.843  0.756-  27 1.09  95 1.40 103 1.40
  56  0.751  0.159  0.752-  28 1.09 104 1.40  98 1.40
  57  0.246  0.848  0.243-  29 1.09  99 1.40 105 1.40
  58  0.753  0.846  0.245-  30 1.09  92 1.40 106 1.40
  59  0.248  0.158  0.754-  31 1.09 107 1.40  93 1.40
  60  0.752  0.249  0.844-  32 1.09 104 1.40 108 1.40
  61  0.247  0.755  0.155-  33 1.09 109 1.40 105 1.40
  62  0.244  0.245  0.156-  34 1.09 102 1.40 110 1.40
  63  0.751  0.752  0.847-  35 1.09 111 1.40 103 1.40
  64  0.752  0.753  0.155-  36 1.09 112 1.40 106 1.40
  65  0.247  0.248  0.846-  37 1.09 107 1.40 113 1.40
  66  0.250  0.752  0.847-  38 1.09 100 1.40 114 1.40
  67  0.756  0.246  0.157-  39 1.09 101 1.40 115 1.40
  68  0.847  0.848  0.338- 165 1.36 192 1.36  92 1.46
  69  0.156  0.155  0.661- 191 1.35 166 1.35  93 1.46
  70  0.151  0.150  0.339- 190 1.35 167 1.35  94 1.46
  71  0.843  0.845  0.662- 168 1.35 189 1.35  95 1.46
  72  0.157  0.845  0.663- 169 1.35 194 1.35  96 1.46
  73  0.851  0.150  0.338- 170 1.35 193 1.35  97 1.46
  74  0.844  0.155  0.660- 196 1.35 171 1.35  98 1.46
  75  0.152  0.851  0.336- 195 1.35 172 1.36  99 1.46
  76  0.340  0.847  0.854- 212 1.35 173 1.36 100 1.46
  77  0.661  0.155  0.157- 174 1.35 211 1.35 101 1.46
  78  0.336  0.152  0.153- 175 1.35 210 1.35 102 1.46
  79  0.658  0.845  0.851- 176 1.35 209 1.35 103 1.46
  80  0.658  0.157  0.846- 177 1.35 206 1.35 104 1.46
  81  0.338  0.849  0.149- 205 1.35 178 1.36 105 1.46
  82  0.660  0.846  0.151- 179 1.35 208 1.35 106 1.46
  83  0.338  0.154  0.849- 207 1.35 180 1.35 107 1.46
  84  0.847  0.339  0.847- 181 1.36 202 1.36 108 1.46
  85  0.155  0.662  0.155- 201 1.35 182 1.35 109 1.46
  86  0.150  0.337  0.154- 204 1.35 183 1.35 110 1.46
  87  0.844  0.659  0.847- 203 1.35 184 1.35 111 1.46
  88  0.845  0.660  0.155- 200 1.35 185 1.35 112 1.46
  89  0.152  0.338  0.850- 186 1.35 199 1.36 113 1.46
  90  0.157  0.659  0.847- 187 1.35 198 1.35 114 1.46
  91  0.851  0.336  0.153- 197 1.35 188 1.36 115 1.46
  92  0.813  0.816  0.275-  44 1.40  58 1.40  68 1.46
  93  0.188  0.188  0.724-  59 1.40  45 1.40  69 1.46
  94  0.183  0.184  0.277-  54 1.40  46 1.40  70 1.46
  95  0.810  0.813  0.725-  47 1.40  55 1.40  71 1.46
  96  0.190  0.813  0.725-  48 1.40  52 1.40  72 1.46
  97  0.817  0.184  0.277-  53 1.40  49 1.40  73 1.46
  98  0.812  0.188  0.722-  56 1.40  50 1.40  74 1.46
  99  0.186  0.818  0.275-  51 1.40  57 1.40  75 1.46
 100  0.279  0.813  0.818-  66 1.40  52 1.40  76 1.46
 101  0.725  0.186  0.188-  53 1.40  67 1.40  77 1.46
 102  0.274  0.184  0.186-  54 1.40  62 1.40  78 1.46
 103  0.720  0.813  0.817-  63 1.40  55 1.40  79 1.46
 104  0.721  0.189  0.813-  56 1.40  60 1.40  80 1.46
 105  0.276  0.817  0.183-  61 1.40  57 1.40  81 1.46
 106  0.722  0.815  0.184-  64 1.40  58 1.40  82 1.46
 107  0.277  0.188  0.816-  59 1.40  65 1.40  83 1.46
 108  0.813  0.278  0.814-  60 1.40  50 1.40  84 1.46
 109  0.187  0.725  0.186-  51 1.40  61 1.40  85 1.46
 110  0.183  0.275  0.186-  46 1.40  62 1.40  86 1.46
 111  0.811  0.722  0.816-  47 1.40  63 1.40  87 1.46
 112  0.813  0.723  0.186-  44 1.40  64 1.40  88 1.46
 113  0.186  0.278  0.815-  45 1.40  65 1.40  89 1.46
 114  0.190  0.721  0.815-  48 1.40  66 1.40  90 1.46
 115  0.817  0.275  0.187-  67 1.40  49 1.40  91 1.46
 116  0.387  0.644  0.984-  42 1.10  41 1.10  43 1.10  40 1.11
 117  0.868  0.919  0.422- 165 1.33 144 1.36   4 2.16
 118  0.135  0.083  0.578- 166 1.32 143 1.35   5 2.12
 119  0.131  0.079  0.423- 167 1.33 142 1.35   5 2.15
 120  0.865  0.915  0.578- 168 1.32 141 1.35   4 2.11
 121  0.136  0.915  0.577- 169 1.32 146 1.35   5 2.12
 122  0.875  0.076  0.419- 170 1.33 145 1.35   4 2.17
 123  0.864  0.085  0.575- 171 1.32 148 1.35   4 2.11
 124  0.132  0.921  0.422- 172 1.32 147 1.35   5 2.15
 125  0.424  0.865  0.925- 173 1.31 164 1.35  15 2.07
 126  0.575  0.137  0.087- 174 1.32 163 1.35   6 2.11
 127  0.420  0.130  0.081- 175 1.33 162 1.35   6 2.14
 128  0.575  0.865  0.923- 176 1.31 161 1.35  15 2.04
 129  0.574  0.136  0.917- 177 1.32 158 1.35   6 2.11
 130  0.422  0.868  0.077- 178 1.32 157 1.35  15 2.08
 131  0.575  0.865  0.081- 179 1.31 160 1.35  15 2.04
 132  0.420  0.132  0.923- 180 1.32 159 1.35   6 2.15
 133  0.920  0.421  0.870- 181 1.33 154 1.35   7 2.17
 134  0.085  0.576  0.137- 182 1.32 153 1.35   8 2.12
 135  0.080  0.422  0.134- 183 1.32 156 1.35   8 2.14
 136  0.916  0.576  0.867- 184 1.32 155 1.35   7 2.11
 137  0.915  0.575  0.137- 185 1.32 152 1.35   8 2.12
 138  0.078  0.418  0.875- 186 1.33 151 1.35   7 2.17
 139  0.087  0.574  0.866- 187 1.32 150 1.35   7 2.11
 140  0.922  0.421  0.134- 188 1.32 149 1.35   8 2.15
 141  0.915  0.865  0.578- 189 1.32 120 1.35   9 2.13
 142  0.080  0.129  0.423- 190 1.32 119 1.35  10 2.13
 143  0.084  0.133  0.577- 191 1.32 118 1.35  10 2.10
 144  0.919  0.869  0.421- 192 1.33 117 1.36   9 2.19
 145  0.922  0.129  0.422- 193 1.32 122 1.35  10 2.13
 146  0.087  0.864  0.577- 194 1.32 121 1.35   9 2.13
 147  0.079  0.873  0.419- 195 1.33 124 1.35   9 2.19
 148  0.916  0.134  0.576- 196 1.32 123 1.35  10 2.11
 149  0.875  0.417  0.079- 197 1.33 140 1.35  11 2.17
 150  0.136  0.574  0.917- 198 1.32 139 1.35  12 2.12
 151  0.131  0.421  0.923- 199 1.32 138 1.35  12 2.15
 152  0.864  0.573  0.087- 200 1.32 137 1.35  11 2.11
 153  0.135  0.576  0.086- 201 1.32 134 1.35  12 2.11
 154  0.869  0.421  0.921- 202 1.33 133 1.35  11 2.16
 155  0.865  0.575  0.918- 203 1.32 136 1.35  11 2.11
 156  0.130  0.421  0.082- 204 1.33 135 1.35  12 2.14
 157  0.421  0.922  0.125- 205 1.33 130 1.35  13 2.15
 158  0.574  0.086  0.867- 206 1.32 129 1.35  14 2.12
 159  0.418  0.079  0.875- 207 1.33 132 1.35  14 2.17
 160  0.574  0.916  0.132- 208 1.32 131 1.35  13 2.11
 161  0.573  0.915  0.872- 209 1.32 128 1.35  14 2.11
 162  0.420  0.080  0.132- 210 1.32 127 1.35  13 2.14
 163  0.576  0.085  0.137- 211 1.32 126 1.35  13 2.12
 164  0.419  0.922  0.882- 212 1.33 125 1.35  14 2.18
 165  0.822  0.907  0.370- 117 1.33  68 1.36
 166  0.181  0.096  0.630- 118 1.32  69 1.35
 167  0.176  0.091  0.370- 119 1.33  70 1.35
 168  0.819  0.904  0.630- 120 1.32  71 1.35
 169  0.181  0.904  0.631- 121 1.32  72 1.35
 170  0.829  0.088  0.366- 122 1.33  73 1.35
 171  0.819  0.097  0.628- 123 1.32  74 1.35
 172  0.178  0.908  0.371- 124 1.32  75 1.36
 173  0.376  0.818  0.908- 125 1.31  76 1.36
 174  0.628  0.181  0.099- 126 1.32  77 1.35
 175  0.367  0.175  0.092- 127 1.33  78 1.35
 176  0.628  0.821  0.912- 128 1.31  79 1.35
 177  0.626  0.181  0.905- 129 1.32  80 1.35
 178  0.372  0.823  0.091- 130 1.32  81 1.36
 179  0.627  0.821  0.092- 131 1.31  82 1.35
 180  0.371  0.179  0.908- 132 1.32  83 1.35
 181  0.907  0.370  0.824- 133 1.33  84 1.36
 182  0.096  0.630  0.180- 134 1.32  85 1.35
 183  0.092  0.370  0.179- 135 1.32  86 1.35
 184  0.903  0.628  0.822- 136 1.32  87 1.35
 185  0.904  0.629  0.180- 137 1.32  88 1.35
 186  0.090  0.367  0.829- 138 1.33  89 1.35
 187  0.099  0.626  0.821- 139 1.32  90 1.35
 188  0.907  0.371  0.181- 140 1.32  91 1.36
 189  0.903  0.820  0.630- 141 1.32  71 1.35
 190  0.091  0.174  0.371- 142 1.32  70 1.35
 191  0.096  0.179  0.629- 143 1.32  69 1.35
 192  0.907  0.824  0.369- 144 1.33  68 1.36
 193  0.908  0.176  0.372- 145 1.32  73 1.35
 194  0.099  0.819  0.630- 146 1.32  72 1.35
 195  0.090  0.829  0.366- 147 1.33  75 1.35
 196  0.905  0.178  0.629- 148 1.32  74 1.35
 197  0.831  0.364  0.090- 149 1.33  91 1.35
 198  0.181  0.627  0.907- 150 1.32  90 1.35
 199  0.178  0.371  0.908- 151 1.32  89 1.36
 200  0.819  0.626  0.098- 152 1.32  88 1.35
 201  0.180  0.629  0.096- 153 1.32  85 1.35
 202  0.823  0.370  0.908- 154 1.33  84 1.36
 203  0.820  0.627  0.907- 155 1.32  87 1.35
 204  0.174  0.368  0.094- 156 1.33  86 1.35
 205  0.368  0.911  0.170- 157 1.33  81 1.35
 206  0.626  0.098  0.821- 158 1.32  80 1.35
 207  0.367  0.092  0.828- 159 1.33  83 1.35
 208  0.627  0.905  0.176- 160 1.32  82 1.35
 209  0.625  0.903  0.826- 161 1.32  79 1.35
 210  0.368  0.093  0.178- 162 1.32  78 1.35
 211  0.629  0.096  0.181- 163 1.32  77 1.35
 212  0.365  0.911  0.837- 164 1.33  76 1.35
 213  0.000  0.998  0.508-   9 2.58   4 2.60   5 2.60  10 2.60   1 2.70
 214  0.508  0.004  0.002-  14 2.50  13 2.51   6 2.55   2 2.68
 215  0.000  0.506  0.002-  11 2.59   7 2.59  12 2.60   8 2.60   3 2.70
 216  0.503  0.755  0.004-  15 1.90
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    216
   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=  18013
   dimension x,y,z NGX =   140 NGY =  144 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  288 NGZF=  280
   support grid    NGXF=   280 NGYF=  288 NGZF=  280
   ions per type =               3  11   1  28  73  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.35, 12.63, 12.36 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.70, 25.25, 24.72 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  141 NGZ =  140
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg 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.  35.04 35.25 35.02*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=  -0.812E-26a.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 =  22.99 24.30 63.55  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 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 =     881.0000    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 =  0.45E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.16       210.25
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.831259  1.570852  9.401519  0.690992
  Thomas-Fermi vector in A             =   1.944116
 
 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          109
 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 :     6729.62
      direct lattice vectors                 reciprocal lattice vectors
    18.846700000  0.000000000  0.000000000     0.053059687 -0.000018614 -0.000035832
     0.006651345 18.959898833  0.000000000     0.000000000  0.052742897 -0.000019503
     0.012720606  0.006963932 18.832994416     0.000000000  0.000000000  0.053098301

  length of vectors
    18.846700000 18.959900000 18.833000000     0.053059702  0.052742901  0.053098301


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6729.62
      direct lattice vectors                 reciprocal lattice vectors
    18.846700000  0.000000000  0.000000000     0.053059687 -0.000018614 -0.000035832
     0.006651345 18.959898833  0.000000000     0.000000000  0.052742897 -0.000019503
     0.012720606  0.006963932 18.832994416     0.000000000  0.000000000  0.053098301

  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) 
   0.98514858  0.98307793  0.36645633
   0.36718761  0.00433396  0.98630518
   0.98510691  0.36546362  0.98461188
   0.86246120  0.99913890  0.50366552
   0.13821015  0.99943795  0.50367614
   0.50194933  0.13827672  0.00250040
   0.00032386  0.50266840  0.86417325
   0.00069964  0.50257256  0.14002659
   0.00040965  0.86243599  0.50414766
   0.00071272  0.13561798  0.50356092
   0.86297333  0.50130097  0.00205384
   0.13798036  0.50129186  0.00245951
   0.50146781  0.00113497  0.13513624
   0.50156246  0.00072291  0.86930308
   0.50195360  0.85469631  0.00206605
   0.89066967  0.73133784  0.26976645
   0.10893386  0.27092823  0.73063899
   0.10503789  0.26711477  0.27009194
   0.88790102  0.72890262  0.73091245
   0.11300865  0.72858258  0.73061085
   0.89617091  0.26680900  0.26972397
   0.89119347  0.27045433  0.72992906
   0.10917643  0.73265852  0.26975317
   0.27221516  0.89185028  0.73507323
   0.73174497  0.10843311  0.27127709
   0.26748461  0.10674337  0.26946326
   0.72723599  0.89097044  0.73387533
   0.72737528  0.11174709  0.72897117
   0.26854435  0.89611198  0.26529929
   0.72963752  0.89337499  0.26716463
   0.27144507  0.11089033  0.73099422
   0.72874085  0.27157740  0.89174136
   0.27098104  0.73065100  0.10784849
   0.26723072  0.26845587  0.10826584
   0.72764222  0.72854979  0.89457309
   0.72861463  0.72948841  0.10821752
   0.26940453  0.27068940  0.89408299
   0.27283356  0.72782676  0.89435220
   0.73192891  0.26987662  0.11008605
   0.42825025  0.68504568  0.99126987
   0.38682655  0.62779367  0.92843919
   0.33525570  0.66746132  0.99814079
   0.39865018  0.59962387  0.01897202
   0.84332855  0.75450697  0.24616213
   0.15652697  0.24812518  0.75411640
   0.15256354  0.24414754  0.24659435
   0.84066530  0.75208333  0.75475836
   0.15998601  0.75192301  0.75471694
   0.84801168  0.24451396  0.24699152
   0.84326868  0.24795153  0.75303054
   0.15626789  0.75604718  0.24583345
   0.24936151  0.84394888  0.75742974
   0.75549741  0.15539448  0.24789526
   0.24397978  0.15391090  0.24626195
   0.75031692  0.84330048  0.75648777
   0.75102980  0.15867227  0.75242788
   0.24582160  0.84807555  0.24316898
   0.75275318  0.84568787  0.24461113
   0.24803621  0.15806400  0.75426136
   0.75186584  0.24857950  0.84404103
   0.24718982  0.75495306  0.15456650
   0.24381260  0.24485926  0.15553236
   0.75064307  0.75191655  0.84697790
   0.75221947  0.75341590  0.15518562
   0.24682245  0.24796062  0.84603275
   0.24971402  0.75164805  0.84706923
   0.75560825  0.24628640  0.15720814
   0.84655908  0.84820334  0.33751404
   0.15556220  0.15530380  0.66135314
   0.15073694  0.15037278  0.33850698
   0.84324377  0.84503123  0.66247033
   0.15732152  0.84500113  0.66255741
   0.85061887  0.15025423  0.33818095
   0.84432018  0.15536279  0.66014675
   0.15221353  0.85058613  0.33644411
   0.33966590  0.84658077  0.85356527
   0.66124872  0.15517539  0.15655981
   0.33616741  0.15169466  0.15287903
   0.65835792  0.84486438  0.85107921
   0.65847346  0.15666969  0.84557663
   0.33791279  0.84923001  0.14862214
   0.65956092  0.84605123  0.15138857
   0.33819707  0.15412182  0.84949741
   0.84668751  0.33885983  0.84749720
   0.15518247  0.66156472  0.15504810
   0.15043147  0.33677663  0.15354117
   0.84385187  0.65948760  0.84748605
   0.84470087  0.66026613  0.15521801
   0.15211062  0.33826466  0.84956113
   0.15729004  0.65857963  0.84676179
   0.85086046  0.33637426  0.15335851
   0.81333612  0.81556933  0.27542673
   0.18756512  0.18819989  0.72360665
   0.18310476  0.18368474  0.27654763
   0.81046336  0.81285088  0.72508915
   0.18977558  0.81309653  0.72546775
   0.81720608  0.18432005  0.27720605
   0.81212620  0.18821036  0.72239176
   0.18565951  0.81762293  0.27456069
   0.27906052  0.81329604  0.81839986
   0.72465627  0.18642511  0.18793984
   0.27413828  0.18440484  0.18565343
   0.72043041  0.81274998  0.81744303
   0.72092778  0.18884737  0.81319039
   0.27634708  0.81677261  0.18292311
   0.72225839  0.81452049  0.18435411
   0.27742505  0.18785231  0.81551715
   0.81308650  0.27795833  0.81393748
   0.18701018  0.72473411  0.18589662
   0.18293055  0.27464254  0.18599591
   0.81087743  0.72171322  0.81568919
   0.81270944  0.72341652  0.18609839
   0.18607922  0.27780482  0.81544866
   0.18986884  0.72119751  0.81536423
   0.81730937  0.27521665  0.18669893
   0.38674803  0.64446421  0.98417329
   0.86811831  0.91913990  0.42223291
   0.13549885  0.08347128  0.57770048
   0.13078218  0.07857149  0.42253398
   0.86465395  0.91544305  0.57759694
   0.13632670  0.91513142  0.57738508
   0.87468293  0.07577110  0.41894825
   0.86384400  0.08464199  0.57531106
   0.13191529  0.92071226  0.42199874
   0.42446981  0.86483956  0.92468407
   0.57504990  0.13660374  0.08713962
   0.41961253  0.12971685  0.08064251
   0.57546984  0.86543339  0.92340971
   0.57416667  0.13648827  0.91703208
   0.42249675  0.86828209  0.07745024
   0.57484142  0.86528076  0.08103703
   0.42042528  0.13208360  0.92309484
   0.91973030  0.42131509  0.86997849
   0.08478924  0.57648875  0.13664423
   0.08025080  0.42198374  0.13367285
   0.91563099  0.57559285  0.86701666
   0.91541332  0.57523964  0.13707326
   0.07754646  0.41842236  0.87512212
   0.08651128  0.57380116  0.86562337
   0.92165651  0.42126791  0.13397710
   0.91489436  0.86466741  0.57773872
   0.07989480  0.12852303  0.42308620
   0.08443221  0.13328019  0.57740738
   0.91931904  0.86892581  0.42139555
   0.92219382  0.12896372  0.42230565
   0.08671420  0.86376371  0.57688224
   0.07853480  0.87317195  0.41903480
   0.91572066  0.13362402  0.57612400
   0.87547824  0.41732543  0.07927682
   0.13612002  0.57406752  0.91728589
   0.13100133  0.42063638  0.92286864
   0.86393193  0.57331751  0.08731697
   0.13541400  0.57572835  0.08597305
   0.86899747  0.42096830  0.92097834
   0.86521881  0.57492383  0.91793475
   0.13009295  0.42104112  0.08228750
   0.42067477  0.92178239  0.12481871
   0.57412038  0.08587835  0.86664073
   0.41836587  0.07945767  0.87460016
   0.57356166  0.91583736  0.13159139
   0.57262368  0.91488198  0.87167020
   0.42030507  0.08029257  0.13225194
   0.57591424  0.08525243  0.13678388
   0.41856811  0.92198422  0.88202755
   0.82238841  0.90721700  0.37011215
   0.18061717  0.09619426  0.62988496
   0.17564031  0.09104609  0.36980577
   0.81936417  0.90417529  0.63010745
   0.18094702  0.90440035  0.63050250
   0.82938899  0.08806110  0.36623385
   0.81859058  0.09719830  0.62752315
   0.17829085  0.90772304  0.37090756
   0.37628953  0.81758578  0.90844555
   0.62797858  0.18088620  0.09850000
   0.36716035  0.17486413  0.09244042
   0.62781647  0.82134460  0.91176844
   0.62644462  0.18128993  0.90485504
   0.37155906  0.82264559  0.09088730
   0.62749317  0.82131021  0.09210962
   0.37069101  0.17909765  0.90848272
   0.90682717  0.37014615  0.82373836
   0.09613543  0.62979573  0.18044820
   0.09178733  0.36955499  0.17874481
   0.90329718  0.62807945  0.82239922
   0.90437604  0.62921094  0.18010413
   0.08974447  0.36687001  0.82879545
   0.09873618  0.62629675  0.82095495
   0.90742744  0.37119405  0.18068396
   0.90251377  0.82010828  0.63039205
   0.09117119  0.17392907  0.37082420
   0.09591046  0.17877350  0.62931416
   0.90686002  0.82428780  0.36858239
   0.90834223  0.17591112  0.37234759
   0.09884644  0.81937855  0.62975487
   0.09022202  0.82888125  0.36551383
   0.90455547  0.17838025  0.62873910
   0.83074003  0.36416653  0.09037437
   0.18087413  0.62665878  0.90651330
   0.17797181  0.37101075  0.90805900
   0.81917701  0.62608720  0.09765680
   0.17999875  0.62853755  0.09644882
   0.82304707  0.36965371  0.90797669
   0.81982074  0.62694139  0.90675649
   0.17446200  0.36796181  0.09352204
   0.36759982  0.91078272  0.16969049
   0.62649500  0.09752004  0.82135106
   0.36696089  0.09225433  0.82814712
   0.62656986  0.90459735  0.17601025
   0.62459610  0.90290602  0.82614637
   0.36845223  0.09292248  0.17793081
   0.62947425  0.09588505  0.18080184
   0.36506925  0.91127388  0.83708675
   0.00027089  0.99831920  0.50819322
   0.50830163  0.00378670  0.00207774
   0.00034870  0.50594929  0.00180534
   0.50263773  0.75452899  0.00384219
 
 position of ions in cartesian coordinates  (Angst):
  18.57800000 18.64161000  6.90147000
   6.93285000  0.08904000 18.57508000
  18.58097000  6.93601000 18.54319000
  16.26760000 18.94708000  9.48553000
   2.61786000 18.95275000  9.48573000
   9.46104000  2.62173000  0.04709000
   0.02044000  9.53656000 16.27497000
   0.01831000  9.52970000  2.63712000
   0.01987000 16.35521000  9.49461000
   0.02074000  2.57481000  9.48356000
  16.26756000  9.50463000  0.03868000
   2.60384000  9.50446000  0.04632000
   9.45274000  0.02246000  2.54502000
   9.46386000  0.01976000 16.37158000
   9.46588000 16.20497000  0.03891000
  16.79448000 13.86797000  5.08051000
   2.06414000  5.14186000 13.76012000
   1.98483000  5.06635000  5.08664000
  16.74815000 13.82501000 13.76527000
   2.14398000 13.81894000 13.75959000
  16.89507000  5.06055000  5.07971000
  16.80714000  5.13287000 13.74675000
   2.06592000 13.89301000  5.08026000
   5.14564000 16.91451000 13.84363000
  13.79515000  2.05777000  5.10896000
   5.04534000  2.02572000  5.07480000
  13.72126000 16.89782000 13.82107000
  13.71864000  2.12379000 13.72871000
   5.07051000 16.99204000  4.99638000
  13.76060000 16.94016000  5.03151000
   5.12588000  2.10756000 13.76681000
  13.74751000  5.15529000 16.79416000
   5.11333000 13.85382000  2.03111000
   5.03958000  5.09065000  2.03897000
  13.72988000 13.81946000 16.84749000
  13.73821000 13.83178000  2.03806000
   5.09056000  5.13847000 16.83826000
   5.15823000 13.80575000 16.84333000
  13.79764000  5.11760000  2.07325000
   8.08827000 12.99530000 18.66858000
   7.30639000 11.90937000 17.48529000
   6.33560000 12.66195000 18.79798000
   7.51747000 11.36894000  0.35730000
  15.90211000 14.30709000  4.63597000
   2.96126000  4.70968000 14.20227000
   2.88008000  4.63073000  4.64411000
  15.85837000 14.26468000 14.21436000
   3.02981000 14.26164000 14.21358000
  15.98699000  4.63768000  4.65159000
  15.90406000  4.70638000 14.18182000
   2.95329000 14.33629000  4.62978000
   4.71489000 16.00646000 14.26467000
  14.24282000  2.94799000  4.66861000
   4.60237000  2.91985000  4.63785000
  14.15623000 15.99416000 14.24693000
  14.16506000  3.01365000 14.17047000
   4.64166000 16.08112000  4.57960000
  14.19565000 16.03586000  4.60676000
   4.68531000  3.00213000 14.20500000
  14.18258000  4.71892000 15.89582000
   4.66570000 14.31491000  2.91095000
   4.59867000  4.64359000  2.92914000
  14.16292000 14.26216000 15.95113000
  14.18384000 14.28577000  2.92261000
   4.66420000  4.70720000 15.93333000
   4.72206000 14.25707000 15.95285000
  14.24436000  4.67066000  2.96070000
  15.96478000 16.08420000  6.35640000
   2.94128000  2.94915000 12.45526000
   2.84620000  2.85341000  6.37510000
  15.90641000 16.02632000 12.47630000
   2.97904000 16.02575000 12.47794000
  16.03666000  2.85116000  6.36896000
  15.92208000  2.95026000 12.43254000
   2.87866000 16.12937000  6.33625000
   6.41807000 16.05703000 16.07519000
  12.46538000  2.94320000  2.94849000
   6.33860000  2.87718000  2.87917000
  12.42432000 16.02447000 16.02837000
  12.42185000  2.97633000 15.92474000
   6.37608000 16.10235000  2.79900000
  12.43810000 16.04210000  2.85110000
   6.38573000  2.92805000 15.99858000
  15.97030000  6.43065000 15.96091000
   2.93105000 12.54428000  2.92002000
   2.83933000  6.38632000  2.89164000
  15.91899000 12.50972000 15.96070000
  15.92619000 12.51966000  2.92322000
   2.87984000  6.41938000 15.99978000
   2.97955000 12.49250000 15.94706000
  16.04010000  6.37869000  2.88820000
  15.33763000 15.46503000  5.18711000
   3.54544000  3.57329000 13.62768000
   3.45566000  3.48457000  5.20822000
  15.28919000 15.41662000 13.65560000
   3.59128000 15.42128000 13.66273000
  15.40639000  3.49662000  5.22062000
  15.31634000  3.57348000 13.60480000
   3.50800000 15.50396000  5.17080000
   5.27519000 15.42571000 15.41292000
  13.66101000  3.53591000  3.53947000
   5.17019000  3.49759000  3.49641000
  13.59354000 15.41535000 15.39490000
  13.59871000  3.58619000 15.31481000
   5.21599000 15.48720000  3.44499000
  13.61995000 15.44451000  3.47194000
   5.24017000  3.56734000 15.35863000
  15.33620000  5.27573000 15.32888000
   3.53171000 13.74218000  3.50099000
   3.45183000  5.20849000  3.50286000
  15.29754000 13.68929000 15.36187000
  15.32407000 13.71720000  3.50479000
   3.51920000  5.27283000 15.35734000
   3.59357000 13.67951000 15.35575000
  15.40779000  5.21938000  3.51610000
   7.30573000 12.22583000 18.53493000
  16.37265000 17.42974000  7.95191000
   2.56161000  1.58663000 10.87983000
   2.47071000  1.49265000  7.95758000
  16.30931000 17.36073000 10.87788000
   2.58274000 17.35482000 10.87389000
  16.49072000  1.43953000  7.89005000
  16.28849000  1.60881000 10.83483000
   2.49766000 17.45955000  7.94750000
   8.01737000 16.40371000 17.41457000
  10.83981000  2.59060000  1.64110000
   7.91020000  2.45998000  1.51874000
  10.86321000 16.41496000 17.39057000
  10.83372000  2.59419000 17.27046000
   7.96943000 16.46308000  1.45862000
  10.84065000 16.40620000  1.52617000
   7.93625000  2.51072000 17.38464000
  17.34775000  7.99415000 16.38430000
   1.60357000 10.93112000  2.57342000
   1.51697000  8.00170000  2.51746000
  17.27148000 10.91922000 16.32852000
  17.25809000 10.90744000  2.58150000
   1.47541000  7.93934000 16.48117000
   1.64528000 10.88524000 16.30228000
  17.37469000  7.98813000  2.52319000
  17.25584000 16.39803000 10.88055000
   1.51199000  2.43973000  7.96798000
   1.59950000  2.53100000 10.87431000
  17.33727000 16.47768000  7.93614000
  17.38654000  2.44808000  7.95328000
   1.64736000 16.38089000 10.86442000
   1.49126000 16.55817000  7.89168000
  17.26653000  2.53751000 10.85014000
  16.50366000  7.91300000  1.49302000
   2.58090000 10.89065000 17.27524000
   2.48348000  7.98165000 17.38038000
  16.28719000 10.87065000  1.64444000
   2.55703000 10.91635000  1.61913000
  16.39225000  7.98793000 17.34478000
  16.32202000 10.90689000 17.28746000
   2.45567000  7.98347000  1.54972000
   7.93605000 17.47777000  2.35071000
  10.83187000  1.63428000 16.32144000
   7.89647000  1.51260000 16.47134000
  10.81751000 17.36510000  2.47826000
  10.80924000 17.35214000 16.41616000
   7.92358000  1.52326000  2.49070000
  10.85639000  1.61733000  2.57605000
   7.90598000 17.48687000 16.61122000
  15.51005000 17.20332000  6.97032000
   3.41269000  1.82822000 11.86262000
   3.31555000  1.72880000  6.96455000
  15.45634000 17.14746000 11.86681000
   3.42429000 17.15173000 11.87425000
  15.63649000  1.67218000  6.89728000
  15.43636000  1.84724000 11.81814000
   3.37095000 17.21292000  6.98530000
   7.10881000 15.50767000 17.10875000
  11.83778000  3.43027000  1.85505000
   6.92210000  3.31605000  1.74093000
  11.84933000 15.57896000 17.17133000
  11.81913000  3.44354000 17.04113000
   7.00929000 15.59791000  1.71168000
  11.83281000 15.57260000  1.73470000
   6.99905000  3.40200000 17.10945000
  17.10364000  7.02367000 15.51346000
   1.81832000 11.94212000  3.39838000
   1.73462000  7.00797000  3.36630000
  17.03881000 11.91405000 15.48824000
  17.05098000 11.93103000  3.39190000
   1.70437000  6.96159000 15.60870000
   1.87546000 11.88024000 15.46104000
  17.10678000  7.03906000  3.40282000
  17.02288000 15.55356000 11.87217000
   1.72415000  3.30026000  6.98373000
   1.81679000  3.39391000 11.85187000
  17.10149000 15.63098000  6.94151000
  17.12516000  3.33785000  7.01242000
   1.87639000 15.53972000 11.86017000
   1.71055000 15.71805000  6.88372000
  17.05707000  3.38645000 11.84104000
  15.66028000  6.90519000  1.70202000
   3.42458000 11.88770000 17.07236000
   3.36820000  7.04065000 17.10147000
  15.44419000 11.87123000  1.83917000
   3.39779000 11.91768000  1.81642000
  15.52573000  7.01492000 17.09992000
  15.46662000 11.89306000 17.07694000
   3.29167000  6.97717000  1.76130000
   6.93626000 17.26953000  3.19578000
  11.81846000  1.85469000 15.46850000
   6.92715000  1.75490000 15.59649000
  11.81703000 17.15230000  3.31480000
  11.78809000 17.12476000 15.55881000
   6.94699000  1.76304000  3.35097000
  11.86645000  1.81923000  3.40504000
   6.89706000 17.28349000 15.76485000
   0.01821000 18.93157000  9.57080000
   9.57986000  0.07181000  0.03913000
   0.00996000  9.59276000  0.03400000
   9.47813000 14.30582000  0.07236000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90601

 maximum and minimum number of plane-waves per node :      9066     9056

 maximum number of plane-waves:     90601
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 WARNING: aliasing errors must be expected set NGX to 142 to avoid them
 NGY is ok and might be reduce to 142
 WARNING: aliasing errors must be expected set NGZ to 142 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   188381. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41794. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48390. kBytes
 
     INWAV:  cpu time    6.2122: real time    6.2132
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          814 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.094
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0138: real time    0.0138


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


    POTLOK:  cpu time    0.7915: real time    0.7987
    SETDIJ:  cpu time    0.0409: real time    0.0410
    TRIAL :  cpu time   12.0025: real time   12.0557
    CORREC:  cpu time    4.2386: real time    4.2517
    CHARGE:  cpu time    1.1293: real time    1.1322
    --------------------------------------------
      LOOP:  cpu time   18.2236: real time   18.3003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1591769E+04  (-0.3591043E-08)
 number of electron     881.0000022 magnetization       3.0000001
 augmentation part       44.8671535 magnetization       1.1240702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       549.11420249
  Ewald energy   TEWEN  =     51177.60137942
  -Hartree energ DENC   =    -87774.73057347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2713.19409870
  PAW double counting   =     84901.36563833   -84888.56793062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10360.75056184
  atomic energy  EATOM  =     42091.00436813
  ---------------------------------------------------
  free energy    TOTEN  =     -1591.76937887 eV

  energy without entropy =    -1591.76937887  energy(sigma->0) =    -1591.76937887


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




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


    POTLOK:  cpu time    0.8094: real time    0.8110
    SETDIJ:  cpu time    0.0460: real time    0.0460
    TRIAL :  cpu time   11.6484: real time   11.6762
    CORREC:  cpu time    4.3146: real time    4.3266
    CHARGE:  cpu time    1.1211: real time    1.1293
    --------------------------------------------
      LOOP:  cpu time   17.9404: real time   17.9902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8003553E-10  (-0.2966833E-08)
 number of electron     881.0000022 magnetization       3.0000001
 augmentation part       44.8671572 magnetization       1.1240693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       549.11420249
  Ewald energy   TEWEN  =     51177.60137942
  -Hartree energ DENC   =    -87774.72911075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2713.19406305
  PAW double counting   =     84901.37388034   -84888.57582424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10360.75233731
  atomic energy  EATOM  =     42091.00436813
  ---------------------------------------------------
  free energy    TOTEN  =     -1591.76937887 eV

  energy without entropy =    -1591.76937887  energy(sigma->0) =    -1591.76937887


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


  average scaling for gradient   1.0264


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  0.9430  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -54.0187       2 -53.9256       3 -53.9924       4 -44.1959       5 -44.0966
       6 -44.0043       7 -44.1909       8 -44.0730       9 -44.2973      10 -44.0148
      11 -44.1651      12 -44.0574      13 -44.0626      14 -44.1934      15 -75.6849
      16 -39.9962      17 -40.0780      18 -40.1292      19 -39.7702      20 -39.8778
      21 -40.1152      22 -39.9900      23 -40.0453      24 -40.0023      25 -40.0594
      26 -40.1229      27 -39.8165      28 -39.8994      29 -40.1268      30 -40.0359
      31 -40.0730      32 -39.9760      33 -40.0341      34 -40.1314      35 -39.7644
      36 -39.9011      37 -40.1275      38 -39.9496      39 -40.0539      40 -38.6642
      41 -38.7903      42 -38.7443      43 -38.7988      44 -56.9408      45 -57.0402
      46 -57.0800      47 -56.7257      48 -56.8608      49 -57.0503      50 -56.9215
      51 -57.0083      52 -56.9364      53 -57.0108      54 -57.0674      55 -56.7617
      56 -56.8676      57 -57.0650      58 -56.9765      59 -57.0278      60 -56.9145
      61 -57.0061      62 -57.0782      63 -56.7293      64 -56.9033      65 -57.0647
      66 -56.9034      67 -57.0170      68 -58.5758      69 -58.2079      70 -58.4162
      71 -58.0921      72 -58.1649      73 -58.5014      74 -58.1612      75 -58.5093
      76 -58.5894      77 -58.1889      78 -58.4545      79 -58.2456      80 -58.1428
      81 -58.5325      82 -58.3070      83 -58.5469      84 -58.5467      85 -58.1796
      86 -58.4097      87 -58.0623      88 -58.1528      89 -58.5069      90 -58.1352
      91 -58.4916      92 -57.3954      93 -57.3940      94 -57.4683      95 -57.1357
      96 -57.2802      97 -57.4401      98 -57.2688      99 -57.4545     100 -57.3621
     101 -57.3755     102 -57.4735     103 -57.1630     104 -57.2636     105 -57.4528
     106 -57.3320     107 -57.4595     108 -57.3551     109 -57.3696     110 -57.4749
     111 -57.1171     112 -57.2929     113 -57.4621     114 -57.2573     115 -57.4449
     116 -55.1764     117 -73.5677     118 -73.1760     119 -73.3679     120 -73.0986
     121 -73.1405     122 -73.4713     123 -73.1661     124 -73.4687     125 -73.9125
     126 -73.1466     127 -73.4014     128 -73.6497     129 -73.1229     130 -73.8064
     131 -73.6859     132 -73.5204     133 -73.5510     134 -73.1441     135 -73.3500
     136 -73.0800     137 -73.1373     138 -73.4649     139 -73.1325     140 -73.4558
     141 -73.1103     142 -73.3602     143 -73.1686     144 -73.5741     145 -73.4711
     146 -73.1602     147 -73.4753     148 -73.1499     149 -73.4502     150 -73.1180
     151 -73.4718     152 -73.1423     153 -73.1409     154 -73.5529     155 -73.0742
     156 -73.3508     157 -73.4987     158 -73.1379     159 -73.5282     160 -73.3090
     161 -73.2891     162 -73.4134     163 -73.1512     164 -73.5813     165 -72.4207
     166 -72.0467     167 -72.2404     168 -71.9450     169 -72.0086     170 -72.3416
     171 -72.0100     172 -72.3348     173 -72.4419     174 -72.0311     175 -72.2896
     176 -72.1197     177 -71.9983     178 -72.3711     179 -72.1725     180 -72.3903
     181 -72.3991     182 -72.0176     183 -72.2303     184 -71.9202     185 -72.0004
     186 -72.3446     187 -71.9821     188 -72.3194     189 -71.9400     190 -72.2441
     191 -72.0496     192 -72.4152     193 -72.3360     194 -71.9993     195 -72.3380
     196 -72.0153     197 -72.3285     198 -71.9788     199 -72.3355     200 -71.9924
     201 -72.0144     202 -72.3967     203 -71.9135     204 -72.2314     205 -72.3784
     206 -71.9938     207 -72.3912     208 -72.1812     209 -72.1383     210 -72.2795
     211 -72.0290     212 -72.4529     213 -99.4828     214 -99.2589     215 -99.4475
     216 -78.4593
 
 
 
 E-fermi :  -3.5267     XC(G=0):  -3.8840     alpha+bet : -2.9174


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2076      1.00000
      2     -28.1994      1.00000
      3     -28.1884      1.00000
      4     -28.1820      1.00000
      5     -28.1737      1.00000
      6     -28.1619      1.00000
      7     -28.1137      1.00000
      8     -28.1090      1.00000
      9     -28.0961      1.00000
     10     -26.7279      1.00000
     11     -26.6523      1.00000
     12     -26.5936      1.00000
     13     -26.5895      1.00000
     14     -26.5874      1.00000
     15     -26.5387      1.00000
     16     -26.5253      1.00000
     17     -26.5076      1.00000
     18     -26.5075      1.00000
     19     -26.4859      1.00000
     20     -26.4762      1.00000
     21     -26.4511      1.00000
     22     -26.4267      1.00000
     23     -26.4259      1.00000
     24     -26.2478      1.00000
     25     -26.2176      1.00000
     26     -26.2146      1.00000
     27     -26.2069      1.00000
     28     -26.1894      1.00000
     29     -26.1864      1.00000
     30     -26.1758      1.00000
     31     -26.1696      1.00000
     32     -26.1234      1.00000
     33     -26.1127      1.00000
     34     -21.7365      1.00000
     35     -21.6371      1.00000
     36     -21.6096      1.00000
     37     -21.6036      1.00000
     38     -21.5889      1.00000
     39     -21.5241      1.00000
     40     -21.5170      1.00000
     41     -21.5161      1.00000
     42     -21.5038      1.00000
     43     -21.4989      1.00000
     44     -21.4671      1.00000
     45     -21.4404      1.00000
     46     -21.4181      1.00000
     47     -21.3991      1.00000
     48     -21.2599      1.00000
     49     -21.2361      1.00000
     50     -21.2280      1.00000
     51     -21.2173      1.00000
     52     -21.1974      1.00000
     53     -21.1952      1.00000
     54     -21.1888      1.00000
     55     -21.1780      1.00000
     56     -21.1767      1.00000
     57     -21.1284      1.00000
     58     -21.1149      1.00000
     59     -20.3661      1.00000
     60     -20.3387      1.00000
     61     -20.3170      1.00000
     62     -20.3125      1.00000
     63     -20.2443      1.00000
     64     -20.2306      1.00000
     65     -20.2243      1.00000
     66     -20.0176      1.00000
     67     -19.9413      1.00000
     68     -19.9240      1.00000
     69     -19.8830      1.00000
     70     -19.8329      1.00000
     71     -19.8144      1.00000
     72     -19.7913      1.00000
     73     -19.7730      1.00000
     74     -19.7565      1.00000
     75     -19.6787      1.00000
     76     -19.6662      1.00000
     77     -19.6549      1.00000
     78     -19.5724      1.00000
     79     -19.5479      1.00000
     80     -19.5181      1.00000
     81     -19.5007      1.00000
     82     -19.4360      1.00000
     83     -19.3125      1.00000
     84     -19.1719      1.00000
     85     -19.0612      1.00000
     86     -18.9562      1.00000
     87     -18.9405      1.00000
     88     -18.9206      1.00000
     89     -18.8675      1.00000
     90     -18.8410      1.00000
     91     -18.7994      1.00000
     92     -18.7736      1.00000
     93     -18.6522      1.00000
     94     -17.0975      1.00000
     95     -17.0940      1.00000
     96     -17.0913      1.00000
     97     -17.0762      1.00000
     98     -17.0706      1.00000
     99     -17.0234      1.00000
    100     -17.0018      1.00000
    101     -16.9968      1.00000
    102     -16.9850      1.00000
    103     -16.9631      1.00000
    104     -16.9615      1.00000
    105     -16.9145      1.00000
    106     -16.8797      1.00000
    107     -16.8596      1.00000
    108     -16.7768      1.00000
    109     -16.7293      1.00000
    110     -14.7346      1.00000
    111     -14.7301      1.00000
    112     -14.6993      1.00000
    113     -14.6897      1.00000
    114     -14.6813      1.00000
    115     -14.6736      1.00000
    116     -14.6657      1.00000
    117     -14.6616      1.00000
    118     -14.6151      1.00000
    119     -14.6028      1.00000
    120     -14.5934      1.00000
    121     -14.5769      1.00000
    122     -14.5752      1.00000
    123     -14.5666      1.00000
    124     -14.4142      1.00000
    125     -14.3977      1.00000
    126     -14.3959      1.00000
    127     -14.3480      1.00000
    128     -14.3269      1.00000
    129     -14.3048      1.00000
    130     -14.2496      1.00000
    131     -14.1996      1.00000
    132     -14.1904      1.00000
    133     -14.1643      1.00000
    134     -14.1325      1.00000
    135     -14.0946      1.00000
    136     -14.0735      1.00000
    137     -14.0680      1.00000
    138     -14.0348      1.00000
    139     -13.9792      1.00000
    140     -13.9560      1.00000
    141     -13.9242      1.00000
    142     -13.8108      1.00000
    143     -13.8009      1.00000
    144     -13.7926      1.00000
    145     -13.7397      1.00000
    146     -13.7047      1.00000
    147     -13.6866      1.00000
    148     -13.6771      1.00000
    149     -13.6653      1.00000
    150     -13.6575      1.00000
    151     -13.6106      1.00000
    152     -13.5833      1.00000
    153     -13.5637      1.00000
    154     -13.5526      1.00000
    155     -13.5433      1.00000
    156     -13.5399      1.00000
    157     -13.4545      1.00000
    158     -13.4238      1.00000
    159     -12.6331      1.00000
    160     -12.6153      1.00000
    161     -12.5606      1.00000
    162     -12.5397      1.00000
    163     -12.5326      1.00000
    164     -12.5188      1.00000
    165     -12.4912      1.00000
    166     -12.4840      1.00000
    167     -12.4489      1.00000
    168     -12.4328      1.00000
    169     -12.4194      1.00000
    170     -12.3988      1.00000
    171     -12.3691      1.00000
    172     -12.3581      1.00000
    173     -12.2938      1.00000
    174     -12.2250      1.00000
    175     -11.7597      1.00000
    176     -11.6190      1.00000
    177     -11.5939      1.00000
    178     -11.5684      1.00000
    179     -11.4623      1.00000
    180     -11.4395      1.00000
    181     -11.4212      1.00000
    182     -11.3079      1.00000
    183     -10.7599      1.00000
    184     -10.6709      1.00000
    185     -10.5877      1.00000
    186     -10.5745      1.00000
    187     -10.5541      1.00000
    188     -10.5340      1.00000
    189     -10.5115      1.00000
    190     -10.4904      1.00000
    191     -10.4863      1.00000
    192     -10.4253      1.00000
    193     -10.4191      1.00000
    194     -10.4015      1.00000
    195     -10.3886      1.00000
    196     -10.3598      1.00000
    197     -10.3476      1.00000
    198     -10.2901      1.00000
    199     -10.2696      1.00000
    200     -10.2431      1.00000
    201     -10.2088      1.00000
    202     -10.1645      1.00000
    203     -10.0931      1.00000
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    550       3.2923      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2076      1.00000
      2     -28.1994      1.00000
      3     -28.1884      1.00000
      4     -28.1820      1.00000
      5     -28.1737      1.00000
      6     -28.1619      1.00000
      7     -28.1137      1.00000
      8     -28.1091      1.00000
      9     -28.0961      1.00000
     10     -26.6827      1.00000
     11     -26.6073      1.00000
     12     -26.5936      1.00000
     13     -26.5895      1.00000
     14     -26.5870      1.00000
     15     -26.5387      1.00000
     16     -26.5253      1.00000
     17     -26.5076      1.00000
     18     -26.5075      1.00000
     19     -26.4857      1.00000
     20     -26.4511      1.00000
     21     -26.4259      1.00000
     22     -26.4182      1.00000
     23     -26.3680      1.00000
     24     -26.2478      1.00000
     25     -26.2174      1.00000
     26     -26.2146      1.00000
     27     -26.2068      1.00000
     28     -26.1892      1.00000
     29     -26.1864      1.00000
     30     -26.1758      1.00000
     31     -26.1696      1.00000
     32     -26.1234      1.00000
     33     -26.1125      1.00000
     34     -21.6948      1.00000
     35     -21.6096      1.00000
     36     -21.6036      1.00000
     37     -21.6013      1.00000
     38     -21.5865      1.00000
     39     -21.5241      1.00000
     40     -21.5170      1.00000
     41     -21.5038      1.00000
     42     -21.4989      1.00000
     43     -21.4661      1.00000
     44     -21.4570      1.00000
     45     -21.4181      1.00000
     46     -21.3991      1.00000
     47     -21.3943      1.00000
     48     -21.2599      1.00000
     49     -21.2355      1.00000
     50     -21.2280      1.00000
     51     -21.2173      1.00000
     52     -21.1970      1.00000
     53     -21.1952      1.00000
     54     -21.1887      1.00000
     55     -21.1779      1.00000
     56     -21.1284      1.00000
     57     -21.1148      1.00000
     58     -20.3656      1.00000
     59     -20.3385      1.00000
     60     -20.3165      1.00000
     61     -20.3043      1.00000
     62     -20.2393      1.00000
     63     -20.2251      1.00000
     64     -20.2126      1.00000
     65     -20.0052      1.00000
     66     -19.9320      1.00000
     67     -19.9204      1.00000
     68     -19.8757      1.00000
     69     -19.8315      1.00000
     70     -19.8134      1.00000
     71     -19.7764      1.00000
     72     -19.7581      1.00000
     73     -19.7522      1.00000
     74     -19.6785      1.00000
     75     -19.6635      1.00000
     76     -19.6508      1.00000
     77     -19.5549      1.00000
     78     -19.5276      1.00000
     79     -19.5053      1.00000
     80     -19.5004      1.00000
     81     -19.4357      1.00000
     82     -19.3104      1.00000
     83     -19.1717      1.00000
     84     -19.0494      1.00000
     85     -18.9541      1.00000
     86     -18.9393      1.00000
     87     -18.9167      1.00000
     88     -18.8630      1.00000
     89     -18.8299      1.00000
     90     -18.7965      1.00000
     91     -18.7756      1.00000
     92     -18.7633      1.00000
     93     -18.6392      1.00000
     94     -17.0974      1.00000
     95     -17.0939      1.00000
     96     -17.0911      1.00000
     97     -17.0716      1.00000
     98     -17.0685      1.00000
     99     -17.0233      1.00000
    100     -17.0017      1.00000
    101     -16.9927      1.00000
    102     -16.9811      1.00000
    103     -16.9629      1.00000
    104     -16.9535      1.00000
    105     -16.9075      1.00000
    106     -16.8796      1.00000
    107     -16.8589      1.00000
    108     -16.7642      1.00000
    109     -16.7279      1.00000
    110     -14.7307      1.00000
    111     -14.7284      1.00000
    112     -14.6957      1.00000
    113     -14.6853      1.00000
    114     -14.6760      1.00000
    115     -14.6669      1.00000
    116     -14.6641      1.00000
    117     -14.6572      1.00000
    118     -14.6045      1.00000
    119     -14.5892      1.00000
    120     -14.5837      1.00000
    121     -14.5747      1.00000
    122     -14.5669      1.00000
    123     -14.5591      1.00000
    124     -14.3962      1.00000
    125     -14.3946      1.00000
    126     -14.3814      1.00000
    127     -14.3445      1.00000
    128     -14.3226      1.00000
    129     -14.3006      1.00000
    130     -14.2383      1.00000
    131     -14.1985      1.00000
    132     -14.1850      1.00000
    133     -14.1547      1.00000
    134     -14.0824      1.00000
    135     -14.0634      1.00000
    136     -14.0613      1.00000
    137     -14.0524      1.00000
    138     -14.0273      1.00000
    139     -13.9634      1.00000
    140     -13.9378      1.00000
    141     -13.9211      1.00000
    142     -13.8061      1.00000
    143     -13.7978      1.00000
    144     -13.7647      1.00000
    145     -13.7347      1.00000
    146     -13.6938      1.00000
    147     -13.6812      1.00000
    148     -13.6704      1.00000
    149     -13.6623      1.00000
    150     -13.6529      1.00000
    151     -13.5998      1.00000
    152     -13.5761      1.00000
    153     -13.5612      1.00000
    154     -13.5482      1.00000
    155     -13.5393      1.00000
    156     -13.5358      1.00000
    157     -13.4384      1.00000
    158     -13.4151      1.00000
    159     -12.6269      1.00000
    160     -12.6143      1.00000
    161     -12.5518      1.00000
    162     -12.5346      1.00000
    163     -12.5214      1.00000
    164     -12.5162      1.00000
    165     -12.4881      1.00000
    166     -12.4828      1.00000
    167     -12.4354      1.00000
    168     -12.4217      1.00000
    169     -12.4100      1.00000
    170     -12.3980      1.00000
    171     -12.3655      1.00000
    172     -12.3536      1.00000
    173     -12.2724      1.00000
    174     -12.2193      1.00000
    175     -11.7496      1.00000
    176     -11.6074      1.00000
    177     -11.5860      1.00000
    178     -11.5601      1.00000
    179     -11.4500      1.00000
    180     -11.4256      1.00000
    181     -11.4160      1.00000
    182     -11.2849      1.00000
    183     -10.6718      1.00000
    184     -10.6406      1.00000
    185     -10.5827      1.00000
    186     -10.5731      1.00000
    187     -10.5393      1.00000
    188     -10.5315      1.00000
    189     -10.5025      1.00000
    190     -10.4873      1.00000
    191     -10.4799      1.00000
    192     -10.4213      1.00000
    193     -10.4105      1.00000
    194     -10.3938      1.00000
    195     -10.3870      1.00000
    196     -10.3578      1.00000
    197     -10.3405      1.00000
    198     -10.2830      1.00000
    199     -10.2532      1.00000
    200     -10.2338      1.00000
    201     -10.1949      1.00000
    202     -10.1567      1.00000
    203     -10.0724      1.00000
    204     -10.0489      1.00000
    205     -10.0081      1.00000
    206      -9.9926      1.00000
    207      -9.9762      1.00000
    208      -9.9602      1.00000
    209      -9.9315      1.00000
    210      -9.9211      1.00000
    211      -9.9143      1.00000
    212      -9.8973      1.00000
    213      -9.8844      1.00000
    214      -9.8809      1.00000
    215      -9.8757      1.00000
    216      -9.8613      1.00000
    217      -9.8513      1.00000
    218      -9.8265      1.00000
    219      -9.8070      1.00000
    220      -9.7970      1.00000
    221      -9.7760      1.00000
    222      -9.7682      1.00000
    223      -9.7546      1.00000
    224      -9.7397      1.00000
    225      -9.7225      1.00000
    226      -9.7144      1.00000
    227      -9.6841      1.00000
    228      -9.6613      1.00000
    229      -9.6238      1.00000
    230      -9.5780      1.00000
    231      -9.4404      1.00000
    232      -9.3313      1.00000
    233      -9.3209      1.00000
    234      -9.3144      1.00000
    235      -9.2918      1.00000
    236      -9.2604      1.00000
    237      -9.2367      1.00000
    238      -9.2244      1.00000
    239      -9.1968      1.00000
    240      -9.1848      1.00000
    241      -9.1661      1.00000
    242      -9.0428      1.00000
    243      -8.6721      1.00000
    244      -8.6509      1.00000
    245      -8.5975      1.00000
    246      -8.5523      1.00000
    247      -8.5438      1.00000
    248      -8.5295      1.00000
    249      -8.4390      1.00000
    250      -8.4034      1.00000
    251      -8.3967      1.00000
    252      -8.2923      1.00000
    253      -8.2344      1.00000
    254      -8.1913      1.00000
    255      -8.1052      1.00000
    256      -8.0676      1.00000
    257      -8.0408      1.00000
    258      -8.0316      1.00000
    259      -8.0023      1.00000
    260      -7.9676      1.00000
    261      -7.9500      1.00000
    262      -7.9352      1.00000
    263      -7.9279      1.00000
    264      -7.8965      1.00000
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    267      -7.8484      1.00000
    268      -7.8137      1.00000
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    270      -7.7528      1.00000
    271      -7.7382      1.00000
    272      -7.7109      1.00000
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    274      -7.6198      1.00000
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    280      -7.4709      1.00000
    281      -7.4395      1.00000
    282      -7.3138      1.00000
    283      -7.2927      1.00000
    284      -7.2876      1.00000
    285      -7.2743      1.00000
    286      -7.2462      1.00000
    287      -7.1720      1.00000
    288      -7.1712      1.00000
    289      -7.1267      1.00000
    290      -7.1097      1.00000
    291      -7.1005      1.00000
    292      -7.0847      1.00000
    293      -7.0370      1.00000
    294      -6.9875      1.00000
    295      -6.9759      1.00000
    296      -6.9557      1.00000
    297      -6.9319      1.00000
    298      -6.9183      1.00000
    299      -6.8926      1.00000
    300      -6.8832      1.00000
    301      -6.8515      1.00000
    302      -6.8424      1.00000
    303      -6.8185      1.00000
    304      -6.8105      1.00000
    305      -6.8038      1.00000
    306      -6.7745      1.00000
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    308      -6.7505      1.00000
    309      -6.7346      1.00000
    310      -6.7259      1.00000
    311      -6.7133      1.00000
    312      -6.6996      1.00000
    313      -6.6467      1.00000
    314      -6.6223      1.00000
    315      -6.5898      1.00000
    316      -6.5655      1.00000
    317      -6.5474      1.00000
    318      -6.5314      1.00000
    319      -6.5055      1.00000
    320      -6.4937      1.00000
    321      -6.4821      1.00000
    322      -6.4645      1.00000
    323      -6.4524      1.00000
    324      -6.4276      1.00000
    325      -6.4033      1.00000
    326      -6.3898      1.00000
    327      -6.3776      1.00000
    328      -6.3700      1.00000
    329      -6.3484      1.00000
    330      -6.3459      1.00000
    331      -6.3168      1.00000
    332      -6.2816      1.00000
    333      -6.2661      1.00000
    334      -6.2486      1.00000
    335      -6.2328      1.00000
    336      -6.2219      1.00000
    337      -6.2127      1.00000
    338      -6.1985      1.00000
    339      -6.1917      1.00000
    340      -6.1704      1.00000
    341      -6.1567      1.00000
    342      -6.1453      1.00000
    343      -6.1393      1.00000
    344      -6.1257      1.00000
    345      -6.1162      1.00000
    346      -6.0845      1.00000
    347      -6.0221      1.00000
    348      -6.0168      1.00000
    349      -6.0030      1.00000
    350      -5.9761      1.00000
    351      -5.9567      1.00000
    352      -5.9562      1.00000
    353      -5.9435      1.00000
    354      -5.9151      1.00000
    355      -5.9107      1.00000
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    357      -5.8832      1.00000
    358      -5.8580      1.00000
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    361      -5.8213      1.00000
    362      -5.7979      1.00000
    363      -5.7869      1.00000
    364      -5.7778      1.00000
    365      -5.7689      1.00000
    366      -5.7476      1.00000
    367      -5.7062      1.00000
    368      -5.6928      1.00000
    369      -5.6605      1.00000
    370      -5.6352      1.00000
    371      -5.5455      1.00000
    372      -5.5328      1.00000
    373      -5.5196      1.00000
    374      -5.4990      1.00000
    375      -5.4960      1.00000
    376      -5.4568      1.00000
    377      -5.3982      1.00000
    378      -5.3708      1.00000
    379      -5.3591      1.00000
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    381      -5.3381      1.00000
    382      -5.3229      1.00000
    383      -5.3174      1.00000
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    389      -5.1779      1.00000
    390      -5.1748      1.00000
    391      -5.1526      1.00000
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    393      -5.0864      1.00000
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    395      -5.0729      1.00000
    396      -5.0652      1.00000
    397      -5.0630      1.00000
    398      -5.0531      1.00000
    399      -5.0136      1.00000
    400      -4.9912      1.00000
    401      -4.9900      1.00000
    402      -4.9610      1.00000
    403      -4.9478      1.00000
    404      -4.9441      1.00000
    405      -4.9222      1.00000
    406      -4.9179      1.00000
    407      -4.8933      1.00000
    408      -4.8510      1.00000
    409      -4.8435      1.00000
    410      -4.8417      1.00000
    411      -4.8224      1.00000
    412      -4.8182      1.00000
    413      -4.8066      1.00000
    414      -4.7964      1.00000
    415      -4.7805      1.00000
    416      -4.7634      1.00000
    417      -4.7555      1.00000
    418      -4.7275      1.00000
    419      -4.6443      1.00000
    420      -4.6183      1.00000
    421      -4.6003      1.00000
    422      -4.5644      1.00000
    423      -4.1157      1.00000
    424      -4.1069      1.00000
    425      -4.0630      1.00000
    426      -4.0425      1.00000
    427      -4.0358      1.00000
    428      -3.9346      1.00000
    429      -3.9211      1.00000
    430      -3.9131      1.00000
    431      -3.9096      1.00000
    432      -3.8969      1.00000
    433      -3.8918      1.00000
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    435      -3.7865      1.00000
    436      -3.7822      1.00000
    437      -3.6787      1.00000
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    439      -3.6507      1.00000
    440      -3.3556      0.00000
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    442      -2.7879      0.00000
    443      -0.6217      0.00000
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    447      -0.4022      0.00000
    448      -0.3674      0.00000
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    450      -0.3466      0.00000
    451      -0.3272      0.00000
    452      -0.2298      0.00000
    453      -0.2209      0.00000
    454      -0.2161      0.00000
    455      -0.2083      0.00000
    456      -0.2063      0.00000
    457      -0.1758      0.00000
    458      -0.1308      0.00000
    459      -0.1083      0.00000
    460      -0.0621      0.00000
    461      -0.0530      0.00000
    462      -0.0291      0.00000
    463      -0.0127      0.00000
    464       0.0064      0.00000
    465       0.0119      0.00000
    466       0.0177      0.00000
    467       0.0350      0.00000
    468       0.0474      0.00000
    469       0.0726      0.00000
    470       0.0911      0.00000
    471       0.2073      0.00000
    472       0.2217      0.00000
    473       0.2379      0.00000
    474       0.3097      0.00000
    475       0.3391      0.00000
    476       0.3497      0.00000
    477       0.4723      0.00000
    478       0.4892      0.00000
    479       0.4963      0.00000
    480       0.5461      0.00000
    481       0.5684      0.00000
    482       0.5876      0.00000
    483       0.7214      0.00000
    484       0.7697      0.00000
    485       0.7914      0.00000
    486       0.9027      0.00000
    487       1.0407      0.00000
    488       1.0627      0.00000
    489       1.0857      0.00000
    490       1.1972      0.00000
    491       1.2259      0.00000
    492       1.2313      0.00000
    493       1.2416      0.00000
    494       1.3556      0.00000
    495       1.3795      0.00000
    496       1.4106      0.00000
    497       1.4510      0.00000
    498       1.4635      0.00000
    499       1.4738      0.00000
    500       1.4871      0.00000
    501       1.5002      0.00000
    502       1.5771      0.00000
    503       1.6217      0.00000
    504       1.6688      0.00000
    505       1.8795      0.00000
    506       1.9331      0.00000
    507       1.9497      0.00000
    508       1.9650      0.00000
    509       2.1126      0.00000
    510       2.1534      0.00000
    511       2.2835      0.00000
    512       2.3379      0.00000
    513       2.3583      0.00000
    514       2.3973      0.00000
    515       2.4207      0.00000
    516       2.4441      0.00000
    517       2.4570      0.00000
    518       2.4732      0.00000
    519       2.4780      0.00000
    520       2.5113      0.00000
    521       2.5337      0.00000
    522       2.6037      0.00000
    523       2.6389      0.00000
    524       2.6817      0.00000
    525       2.6980      0.00000
    526       2.7133      0.00000
    527       2.8397      0.00000
    528       2.8520      0.00000
    529       2.8751      0.00000
    530       2.9971      0.00000
    531       3.0014      0.00000
    532       3.0153      0.00000
    533       3.0231      0.00000
    534       3.0427      0.00000
    535       3.0549      0.00000
    536       3.0823      0.00000
    537       3.0858      0.00000
    538       3.1043      0.00000
    539       3.1089      0.00000
    540       3.1428      0.00000
    541       3.1544      0.00000
    542       3.1635      0.00000
    543       3.1750      0.00000
    544       3.1873      0.00000
    545       3.1886      0.00000
    546       3.2108      0.00000
    547       3.2427      0.00000
    548       3.2618      0.00000
    549       3.2743      0.00000
    550       3.3033      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
-30.539   0.000  -0.002   5.085  -0.000   0.001   0.004   0.013
  0.000 -30.539   0.000  -0.000   5.085  -0.000  -0.020  -0.064
 -0.002   0.000 -30.540   0.001  -0.000   5.085   0.004   0.012
  5.085  -0.000   0.001   5.665   0.000  -0.000  -0.000   0.000
 -0.000   5.085  -0.000   0.000   5.665   0.000   0.002   0.000
  0.001  -0.000   5.085  -0.000   0.000   5.665  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.112
  0.013  -0.064   0.012   0.000   0.000   0.000   7.112  35.173
 pseudopotential strength for first ion, spin component:           2
-30.539   0.000  -0.002   5.085  -0.000   0.001   0.004   0.013
  0.000 -30.539   0.000  -0.000   5.085  -0.000  -0.020  -0.064
 -0.002   0.000 -30.540   0.001  -0.000   5.085   0.004   0.012
  5.085  -0.000   0.001   5.665   0.000  -0.000  -0.000   0.000
 -0.000   5.085  -0.000   0.000   5.665   0.000   0.002   0.000
  0.001  -0.000   5.085  -0.000   0.000   5.665  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.112
  0.013  -0.064   0.012   0.000   0.000   0.000   7.112  35.173
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.000  -0.013   0.005
  0.000   2.000   0.000  -0.000  -0.005  -0.000   0.066  -0.022
  0.000   0.000   2.000   0.000  -0.000  -0.005  -0.013   0.004
 -0.005  -0.000   0.000   0.007  -0.000   0.000  -0.007   0.000
 -0.000  -0.005  -0.000  -0.000   0.013  -0.000   0.046  -0.000
  0.000  -0.000  -0.005   0.000  -0.000   0.007  -0.007   0.000
 -0.013   0.066  -0.013  -0.007   0.046  -0.007   0.220  -0.001
  0.005  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.963   0.000   5.989
  3        0.025   5.963   0.000   5.987
  4        0.142   0.147   0.052   0.341
  5        0.143   0.148   0.053   0.344
  6        0.144   0.152   0.055   0.351
  7        0.142   0.146   0.052   0.340
  8        0.143   0.148   0.053   0.344
  9        0.139   0.142   0.050   0.331
 10        0.145   0.153   0.055   0.353
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.142   0.150   0.054   0.347
 14        0.141   0.148   0.053   0.343
 15        0.382   0.440   8.991   9.812
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.621   0.045   0.000   0.666
 41        0.640   0.043   0.000   0.684
 42        0.640   0.044   0.000   0.683
 43        0.641   0.043   0.000   0.684
 44        0.870   1.772   0.000   2.641
 45        0.870   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.771   0.000   2.641
 48        0.870   1.771   0.000   2.641
 49        0.869   1.772   0.000   2.641
 50        0.869   1.772   0.000   2.641
 51        0.870   1.771   0.000   2.641
 52        0.868   1.768   0.000   2.636
 53        0.870   1.773   0.000   2.643
 54        0.870   1.774   0.000   2.644
 55        0.868   1.768   0.000   2.636
 56        0.871   1.773   0.000   2.644
 57        0.868   1.768   0.000   2.636
 58        0.868   1.769   0.000   2.637
 59        0.871   1.773   0.000   2.644
 60        0.869   1.772   0.000   2.642
 61        0.870   1.771   0.000   2.641
 62        0.869   1.772   0.000   2.641
 63        0.869   1.771   0.000   2.640
 64        0.870   1.770   0.000   2.640
 65        0.869   1.772   0.000   2.642
 66        0.870   1.771   0.000   2.640
 67        0.870   1.771   0.000   2.640
 68        0.875   1.764   0.000   2.638
 69        0.874   1.777   0.000   2.652
 70        0.875   1.774   0.000   2.649
 71        0.873   1.769   0.000   2.643
 72        0.873   1.771   0.000   2.644
 73        0.875   1.771   0.000   2.646
 74        0.875   1.776   0.000   2.650
 75        0.874   1.767   0.000   2.641
 76        0.873   1.763   0.000   2.636
 77        0.874   1.777   0.000   2.651
 78        0.875   1.773   0.000   2.648
 79        0.871   1.767   0.000   2.639
 80        0.875   1.776   0.000   2.651
 81        0.873   1.767   0.000   2.640
 82        0.871   1.770   0.000   2.642
 83        0.876   1.771   0.000   2.646
 84        0.875   1.766   0.000   2.642
 85        0.874   1.776   0.000   2.650
 86        0.874   1.773   0.000   2.647
 87        0.874   1.772   0.000   2.646
 88        0.874   1.775   0.000   2.649
 89        0.875   1.770   0.000   2.645
 90        0.874   1.774   0.000   2.648
 91        0.875   1.769   0.000   2.644
 92        0.861   1.786   0.000   2.646
 93        0.863   1.787   0.000   2.651
 94        0.863   1.788   0.000   2.651
 95        0.861   1.784   0.000   2.645
 96        0.861   1.783   0.000   2.644
 97        0.862   1.789   0.000   2.651
 98        0.863   1.788   0.000   2.651
 99        0.861   1.784   0.000   2.645
100        0.860   1.785   0.000   2.646
101        0.863   1.787   0.000   2.650
102        0.863   1.789   0.000   2.652
103        0.861   1.784   0.000   2.645
104        0.863   1.789   0.000   2.652
105        0.861   1.784   0.000   2.645
106        0.861   1.783   0.000   2.645
107        0.862   1.791   0.000   2.653
108        0.861   1.789   0.000   2.650
109        0.863   1.786   0.000   2.649
110        0.862   1.786   0.000   2.648
111        0.862   1.786   0.000   2.648
112        0.863   1.786   0.000   2.648
113        0.862   1.787   0.000   2.649
114        0.862   1.786   0.000   2.648
115        0.862   1.787   0.000   2.648
116        0.843   1.797   0.000   2.640
117        1.266   2.575   0.000   3.841
118        1.264   2.584   0.000   3.847
119        1.266   2.579   0.000   3.845
120        1.263   2.584   0.000   3.847
121        1.263   2.582   0.000   3.845
122        1.265   2.576   0.000   3.841
123        1.263   2.585   0.000   3.848
124        1.267   2.575   0.000   3.842
125        1.260   2.565   0.000   3.825
126        1.264   2.585   0.000   3.849
127        1.267   2.579   0.000   3.845
128        1.255   2.569   0.000   3.824
129        1.264   2.585   0.000   3.849
130        1.259   2.564   0.000   3.823
131        1.255   2.569   0.000   3.824
132        1.268   2.577   0.000   3.845
133        1.266   2.575   0.000   3.841
134        1.264   2.583   0.000   3.847
135        1.266   2.578   0.000   3.844
136        1.263   2.585   0.000   3.847
137        1.264   2.583   0.000   3.846
138        1.265   2.575   0.000   3.840
139        1.263   2.584   0.000   3.846
140        1.267   2.576   0.000   3.844
141        1.262   2.582   0.000   3.844
142        1.266   2.582   0.000   3.848
143        1.264   2.586   0.000   3.850
144        1.266   2.571   0.000   3.837
145        1.268   2.580   0.000   3.848
146        1.262   2.580   0.000   3.843
147        1.265   2.572   0.000   3.836
148        1.264   2.586   0.000   3.850
149        1.265   2.575   0.000   3.840
150        1.264   2.583   0.000   3.847
151        1.267   2.577   0.000   3.844
152        1.263   2.585   0.000   3.847
153        1.264   2.584   0.000   3.847
154        1.266   2.576   0.000   3.843
155        1.263   2.585   0.000   3.848
156        1.266   2.579   0.000   3.845
157        1.268   2.572   0.000   3.840
158        1.263   2.583   0.000   3.846
159        1.266   2.577   0.000   3.842
160        1.266   2.578   0.000   3.844
161        1.264   2.579   0.000   3.843
162        1.266   2.578   0.000   3.845
163        1.264   2.581   0.000   3.845
164        1.266   2.572   0.000   3.838
165        1.280   2.561   0.000   3.841
166        1.279   2.567   0.000   3.846
167        1.279   2.565   0.000   3.844
168        1.278   2.565   0.000   3.844
169        1.278   2.566   0.000   3.844
170        1.279   2.562   0.000   3.841
171        1.279   2.566   0.000   3.845
172        1.280   2.564   0.000   3.843
173        1.280   2.565   0.000   3.845
174        1.279   2.568   0.000   3.847
175        1.279   2.566   0.000   3.845
176        1.279   2.570   0.000   3.848
177        1.279   2.569   0.000   3.848
178        1.279   2.566   0.000   3.845
179        1.278   2.569   0.000   3.847
180        1.280   2.565   0.000   3.845
181        1.280   2.561   0.000   3.841
182        1.279   2.567   0.000   3.845
183        1.279   2.565   0.000   3.844
184        1.279   2.566   0.000   3.844
185        1.279   2.567   0.000   3.846
186        1.279   2.562   0.000   3.841
187        1.279   2.565   0.000   3.844
188        1.280   2.564   0.000   3.844
189        1.278   2.565   0.000   3.843
190        1.279   2.567   0.000   3.846
191        1.279   2.568   0.000   3.847
192        1.280   2.559   0.000   3.839
193        1.280   2.566   0.000   3.846
194        1.279   2.564   0.000   3.843
195        1.279   2.560   0.000   3.839
196        1.279   2.568   0.000   3.847
197        1.279   2.562   0.000   3.841
198        1.279   2.567   0.000   3.846
199        1.280   2.565   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.280   2.561   0.000   3.842
203        1.279   2.566   0.000   3.845
204        1.279   2.566   0.000   3.844
205        1.279   2.563   0.000   3.843
206        1.279   2.566   0.000   3.845
207        1.280   2.561   0.000   3.841
208        1.279   2.566   0.000   3.845
209        1.279   2.564   0.000   3.843
210        1.279   2.565   0.000   3.844
211        1.279   2.567   0.000   3.845
212        1.279   2.559   0.000   3.838
213        1.591   3.626   0.000   5.216
214        1.593   3.622   0.000   5.215
215        1.591   3.626   0.000   5.217
216        1.607   3.099   0.000   4.706
------------------------------------------------
tot      211.692 411.838   9.573 633.103
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000   0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6        0.000   0.000   0.000   0.001
  7       -0.000  -0.000   0.000  -0.000
  8       -0.000   0.000   0.000   0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000   0.000  -0.000
 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       -0.012   0.029   0.771   0.789
 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        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000  -0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.008   0.005   0.000   0.013
 41        0.000   0.000   0.000   0.001
 42        0.001   0.000   0.000   0.001
 43        0.000   0.000   0.000   0.001
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.002   0.000   0.002
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.002   0.000   0.002
 56        0.000   0.000   0.000   0.000
 57        0.000   0.001   0.000   0.001
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000   0.000   0.000   0.000
 62       -0.000   0.000   0.000   0.000
 63       -0.000   0.000   0.000   0.000
 64       -0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000  -0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.002   0.004   0.000   0.007
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.003   0.006   0.000   0.010
 80        0.000   0.000   0.000   0.000
 81        0.002   0.004   0.000   0.007
 82        0.003   0.005   0.000   0.009
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90       -0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.001   0.000   0.001
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106        0.000   0.001   0.000   0.001
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000   0.000   0.000   0.000
111       -0.000   0.000   0.000   0.000
112       -0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114       -0.000   0.000   0.000   0.000
115       -0.000  -0.000   0.000  -0.000
116        0.003   0.036   0.000   0.040
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.021   0.072   0.000   0.093
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.024   0.089   0.000   0.112
129        0.000   0.000   0.000   0.000
130        0.020   0.070   0.000   0.090
131        0.024   0.089   0.000   0.113
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000  -0.000   0.000   0.000
135       -0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140        0.000   0.000   0.000   0.000
141        0.000  -0.000   0.000  -0.000
142       -0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150        0.000   0.000   0.000   0.000
151       -0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156       -0.000   0.000   0.000   0.000
157        0.001   0.006   0.000   0.007
158       -0.000   0.000   0.000   0.000
159       -0.000  -0.000   0.000  -0.000
160        0.001   0.009   0.000   0.010
161        0.001   0.010   0.000   0.011
162       -0.000  -0.000   0.000  -0.000
163       -0.000   0.000   0.000   0.000
164        0.001   0.006   0.000   0.007
165        0.000  -0.000   0.000  -0.000
166        0.000   0.000   0.000   0.000
167        0.000   0.000   0.000   0.000
168       -0.000  -0.000   0.000  -0.000
169        0.000   0.000   0.000   0.000
170        0.000  -0.000   0.000  -0.000
171        0.000  -0.000   0.000  -0.000
172        0.000  -0.000   0.000  -0.000
173        0.004   0.003   0.000   0.008
174        0.000  -0.000   0.000   0.000
175        0.000   0.000   0.000   0.000
176        0.005   0.004   0.000   0.009
177        0.000  -0.000   0.000   0.000
178        0.004   0.003   0.000   0.007
179        0.005   0.005   0.000   0.011
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183        0.000  -0.000   0.000  -0.000
184        0.000   0.000   0.000   0.000
185        0.000   0.000   0.000   0.000
186        0.000  -0.000   0.000  -0.000
187        0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191       -0.000  -0.000   0.000  -0.000
192        0.000   0.000   0.000   0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000   0.000   0.000   0.000
195        0.000   0.000   0.000   0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.000   0.000   0.000
201        0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.000
203        0.000   0.000   0.000   0.000
204       -0.000  -0.000   0.000  -0.000
205        0.000   0.014   0.000   0.014
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.001   0.018   0.000   0.019
209        0.001   0.020   0.000   0.020
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212        0.000   0.012   0.000   0.012
213       -0.000  -0.000   0.000  -0.000
214        0.001   0.014   0.000   0.015
215        0.000   0.000   0.000   0.000
216        0.014   1.135   0.000   1.150
------------------------------------------------
tot        0.144   1.683   0.772   2.598
 
    FORLOC:  cpu time    0.2495: real time    0.2503
    FORNL :  cpu time   14.2895: real time   14.3228
    STRESS:  cpu time   17.9838: real time   18.0076
    FORCOR:  cpu time    1.0103: real time    1.0140
    OFIELD:  cpu time    0.0020: real time    0.0020

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

         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)  -14.60241

 E6    (eV) :    -9.9854
 E8    (eV) :    -4.6170
 % E8        : 31.62
    FORVDW:  cpu time    1.9636: real time    1.9676

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   549.11420   549.11420   549.11420
  Ewald   20629.97253 18226.86471 12320.44959   358.25867   341.79948   307.52840
  Hartree 32835.48352 30232.49372 24706.75234   374.63873   250.69998   235.80525
  E(xc)   -3590.15497 -3589.34912 -3590.27034    -0.10407     0.47402     0.31117
  Local  -64423.70699-59410.94634-48010.64290  -736.76847  -585.18882  -536.90793
  n-local -1266.67506 -1269.67997 -1269.41587     0.32785    -1.67541    -0.73238
  augment   230.41823   232.78911   233.60893    -0.26867     0.11361    -0.33250
  Kinetic 15042.49454 15036.91774 15067.29370     3.95485    -6.23679    -5.60575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.03828    -7.08619    -6.93768    -0.03011     0.00863    -0.01202
  -------------------------------------------------------------------------------------
  Total      -0.09227     1.11786    -0.04803     0.00879    -0.00530     0.05424
  in kB      -0.02197     0.26614    -0.01144     0.00209    -0.00126     0.01291
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6729.62
      direct lattice vectors                 reciprocal lattice vectors
    18.846700000  0.000000000  0.000000000     0.053059687 -0.000018614 -0.000035832
     0.006651345 18.959898833  0.000000000     0.000000000  0.052742897 -0.000019503
     0.012720606  0.006963932 18.832994416     0.000000000  0.000000000  0.053098301

  length of vectors
    18.846700000 18.959900000 18.833000000     0.053059702  0.052742901  0.053098301


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.207E+02 -.210E+02 0.309E+03   0.197E+02 0.200E+02 -.304E+03   0.931E+00 0.968E+00 -.493E+01
   0.375E+03 -.720E+02 -.166E+02   -.370E+03 0.721E+02 0.151E+02   -.522E+01 -.172E+00 0.147E+01
   -.173E+02 0.324E+03 -.197E+02   0.164E+02 -.319E+03 0.187E+02   0.956E+00 -.499E+01 0.999E+00
   0.112E+03 -.170E+01 -.154E+02   -.111E+03 0.164E+01 0.159E+02   -.157E+01 0.777E-01 -.588E+00
   -.109E+03 -.464E+00 -.130E+02   0.108E+03 0.463E+00 0.132E+02   0.149E+01 -.727E-03 -.261E+00
   -.150E+02 -.124E+03 -.210E+01   0.153E+02 0.123E+03 0.210E+01   -.381E+00 0.175E+01 -.186E-02
   0.538E+00 -.133E+02 0.116E+03   -.566E+00 0.138E+02 -.114E+03   0.365E-01 -.603E+00 -.158E+01
   0.113E+01 -.106E+02 -.114E+03   -.111E+01 0.108E+02 0.113E+03   -.287E-01 -.233E+00 0.149E+01
   -.116E+01 0.114E+03 -.153E+02   0.114E+01 -.113E+03 0.158E+02   0.314E-01 -.161E+01 -.614E+00
   -.248E+00 -.110E+03 -.134E+02   0.272E+00 0.108E+03 0.136E+02   -.255E-01 0.151E+01 -.235E+00
   0.110E+03 -.103E+02 -.260E+01   -.109E+03 0.108E+02 0.254E+01   -.161E+01 -.627E+00 0.685E-01
   -.102E+03 -.547E+01 -.191E+01   0.101E+03 0.574E+01 0.192E+01   0.155E+01 -.309E+00 -.167E-01
   -.134E+02 -.210E+02 -.129E+03   0.136E+02 0.210E+02 0.128E+03   -.243E+00 -.660E-01 0.172E+01
   -.164E+02 -.203E+02 0.131E+03   0.169E+02 0.204E+02 -.130E+03   -.617E+00 -.105E+00 -.180E+01
   -.809E+02 0.335E+03 -.903E+01   0.822E+02 -.341E+03 0.913E+01   -.126E+01 0.563E+01 -.990E-01
   -.425E+02 0.486E+02 -.473E+02   0.474E+02 -.510E+02 0.497E+02   -.489E+01 0.242E+01 -.242E+01
   0.430E+02 -.460E+02 0.503E+02   -.479E+02 0.483E+02 -.528E+02   0.491E+01 -.235E+01 0.243E+01
   0.421E+02 -.476E+02 -.487E+02   -.470E+02 0.500E+02 0.511E+02   0.489E+01 -.239E+01 -.243E+01
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   0.412E+03 -.488E+02 0.424E+02   -.443E+03 0.680E+02 -.532E+02   0.319E+02 -.192E+02 0.108E+02
   -.377E+03 0.650E+02 -.508E+02   0.409E+03 -.839E+02 0.623E+02   -.315E+02 0.190E+02 -.115E+02
   -.395E+03 0.507E+02 0.481E+02   0.426E+03 -.698E+02 -.596E+02   -.315E+02 0.191E+02 0.115E+02
   0.374E+03 -.741E+02 -.576E+02   -.405E+03 0.937E+02 0.690E+02   0.311E+02 -.196E+02 -.113E+02
   -.367E+03 -.754E+02 -.523E+02   0.398E+03 0.954E+02 0.639E+02   -.307E+02 -.200E+02 -.117E+02
   0.386E+03 0.597E+02 0.692E+02   -.416E+03 -.801E+02 -.819E+02   0.301E+02 0.204E+02 0.126E+02
   0.386E+03 0.629E+02 -.515E+02   -.418E+03 -.815E+02 0.626E+02   0.319E+02 0.187E+02 -.111E+02
   -.409E+03 -.433E+02 0.294E+02   0.442E+03 0.612E+02 -.390E+02   -.329E+02 -.179E+02 0.966E+01
   0.117E+03 0.406E+03 0.712E+02   -.125E+03 -.442E+03 -.564E+02   0.835E+01 0.360E+02 -.148E+02
   -.608E+02 -.399E+03 0.571E+02   0.719E+02 0.431E+03 -.762E+02   -.111E+02 -.316E+02 0.191E+02
   0.629E+02 -.411E+03 0.473E+02   -.743E+02 0.442E+03 -.670E+02   0.114E+02 -.310E+02 0.198E+02
   -.182E+03 0.369E+03 0.594E+01   0.196E+03 -.401E+03 0.137E+02   -.131E+02 0.318E+02 -.197E+02
   -.675E+02 -.395E+03 -.578E+02   0.789E+02 0.426E+03 0.770E+02   -.114E+02 -.314E+02 -.192E+02
   0.142E+03 0.387E+03 -.441E+02   -.152E+03 -.421E+03 0.267E+02   0.105E+02 0.338E+02 0.175E+02
   -.173E+03 0.376E+03 -.867E+01   0.185E+03 -.408E+03 -.107E+02   -.124E+02 0.322E+02 0.194E+02
   0.463E+02 -.432E+03 -.313E+02   -.562E+02 0.465E+03 0.491E+02   0.988E+01 -.330E+02 -.178E+02
   -.488E+02 0.543E+02 0.422E+03   0.678E+02 -.652E+02 -.454E+03   -.191E+02 0.110E+02 0.319E+02
   0.837E+02 -.533E+02 -.391E+03   -.103E+03 0.652E+02 0.422E+03   0.195E+02 -.120E+02 -.310E+02
   0.572E+02 0.496E+02 -.410E+03   -.763E+02 -.603E+02 0.441E+03   0.191E+02 0.108E+02 -.317E+02
   -.744E+02 -.626E+02 0.391E+03   0.935E+02 0.744E+02 -.422E+03   -.191E+02 -.118E+02 0.313E+02
   -.755E+02 -.606E+02 -.382E+03   0.954E+02 0.733E+02 0.412E+03   -.199E+02 -.127E+02 -.305E+02
   0.690E+02 0.721E+02 0.401E+03   -.894E+02 -.840E+02 -.431E+03   0.205E+02 0.119E+02 0.303E+02
   0.835E+02 -.531E+02 0.402E+03   -.102E+03 0.645E+02 -.433E+03   0.189E+02 -.114E+02 0.316E+02
   -.344E+02 0.334E+02 -.427E+03   0.513E+02 -.425E+02 0.461E+03   -.169E+02 0.916E+01 -.336E+02
   -.718E+02 0.380E+03 -.576E+02   0.907E+02 -.412E+03 0.692E+02   -.190E+02 0.314E+02 -.116E+02
   0.584E+02 -.401E+03 0.466E+02   -.780E+02 0.433E+03 -.575E+02   0.196E+02 -.314E+02 0.109E+02
   0.750E+02 -.381E+03 -.518E+02   -.946E+02 0.412E+03 0.630E+02   0.197E+02 -.312E+02 -.111E+02
   -.527E+02 0.411E+03 0.505E+02   0.720E+02 -.442E+03 -.622E+02   -.193E+02 0.314E+02 0.117E+02
   -.398E+02 -.420E+03 0.332E+02   0.574E+02 0.453E+03 -.425E+02   -.176E+02 -.333E+02 0.935E+01
   0.742E+02 0.384E+03 -.491E+02   -.930E+02 -.415E+03 0.604E+02   0.189E+02 0.316E+02 -.113E+02
   0.679E+02 0.389E+03 0.632E+02   -.883E+02 -.419E+03 -.758E+02   0.205E+02 0.300E+02 0.126E+02
   -.738E+02 -.376E+03 -.597E+02   0.938E+02 0.406E+03 0.715E+02   -.201E+02 -.307E+02 -.118E+02
   0.378E+03 0.816E+02 0.643E+02   -.407E+03 -.946E+02 -.854E+02   0.293E+02 0.130E+02 0.212E+02
   -.333E+03 -.469E+02 -.520E+02   0.364E+03 0.586E+02 0.720E+02   -.308E+02 -.117E+02 -.200E+02
   -.405E+03 0.481E+02 -.346E+02   0.438E+03 -.580E+02 0.520E+02   -.331E+02 0.986E+01 -.175E+02
   0.372E+03 -.410E+02 0.577E+02   -.403E+03 0.517E+02 -.771E+02   0.317E+02 -.107E+02 0.194E+02
   -.343E+03 -.412E+02 0.497E+02   0.374E+03 0.524E+02 -.695E+02   -.312E+02 -.112E+02 0.198E+02
   0.409E+03 0.578E+02 -.454E+02   -.441E+03 -.691E+02 0.646E+02   0.317E+02 0.113E+02 -.192E+02
   0.364E+03 -.515E+02 -.611E+02   -.395E+03 0.627E+02 0.807E+02   0.313E+02 -.112E+02 -.196E+02
   -.383E+03 0.644E+02 0.528E+02   0.414E+03 -.761E+02 -.726E+02   -.308E+02 0.118E+02 0.198E+02
   0.103E+03 -.934E+02 -.434E+03   -.115E+03 0.114E+03 0.464E+03   0.123E+02 -.206E+02 -.297E+02
   -.717E+02 0.582E+02 0.401E+03   0.831E+02 -.777E+02 -.432E+03   -.114E+02 0.195E+02 0.312E+02
   0.739E+02 0.439E+02 0.420E+03   -.858E+02 -.640E+02 -.451E+03   0.120E+02 0.201E+02 0.308E+02
   -.971E+02 -.896E+02 -.429E+03   0.108E+03 0.109E+03 0.460E+03   -.113E+02 -.192E+02 -.308E+02
   -.972E+02 -.876E+02 0.439E+03   0.108E+03 0.106E+03 -.471E+03   -.106E+02 -.186E+02 0.315E+02
   0.543E+02 0.342E+02 -.424E+03   -.652E+02 -.530E+02 0.456E+03   0.109E+02 0.188E+02 -.320E+02
   -.703E+02 0.577E+02 -.392E+03   0.823E+02 -.777E+02 0.423E+03   -.120E+02 0.201E+02 -.306E+02
   0.129E+03 -.105E+03 0.422E+03   -.143E+03 0.127E+03 -.450E+03   0.140E+02 -.221E+02 0.277E+02
   -.609E+01 -.339E+01 -.134E+03   0.613E+01 0.346E+01 0.135E+03   -.353E-01 -.654E-01 -.967E+00
   -.145E+03 -.156E+03 -.794E+01   0.146E+03 0.156E+03 0.799E+01   -.110E+01 0.210E+00 -.503E-01
   0.518E+00 -.119E+03 -.846E+01   -.473E+00 0.120E+03 0.851E+01   -.454E-01 -.947E+00 -.526E-01
   -.638E+02 0.654E+03 -.198E+02   0.652E+02 -.666E+03 0.203E+02   -.146E+01 0.124E+02 -.453E+00
 -----------------------------------------------------------------------------------------------
   0.112E+02 -.128E+02 0.107E+02   -.114E-11 -.568E-12 -.380E-12   -.112E+02 0.128E+02 -.107E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.57800     18.64161      6.90147        -0.003989     -0.007221     -0.001362
      6.93285      0.08904     18.57508        -0.000650      0.003109     -0.007056
     18.58097      6.93601     18.54319        -0.007818      0.001553     -0.006296
     16.26760     18.94708      9.48553         0.006322     -0.001408      0.000990
      2.61786     18.95275      9.48573        -0.001920     -0.001432     -0.000065
      9.46104      2.62173      0.04709         0.002360     -0.010961      0.002439
      0.02044      9.53656     16.27497         0.001594     -0.000449      0.005078
      0.01831      9.52970      2.63712         0.002018     -0.000702     -0.002999
      0.01987     16.35521      9.49461         0.002841      0.001300      0.000760
      0.02074      2.57481      9.48356         0.001667      0.000149      0.000196
     16.26756      9.50463      0.03868         0.001506      0.002554      0.000602
      2.60384      9.50446      0.04632        -0.000038      0.002946      0.000418
      9.45274      0.02246      2.54502        -0.009598     -0.002186     -0.006376
      9.46386      0.01976     16.37158        -0.012817     -0.000532      0.004842
      9.46588     16.20497      0.03891         0.014673      0.016254      0.000972
     16.79448     13.86797      5.08051        -0.005232      0.000792      0.001284
      2.06414      5.14186     13.76012         0.000147     -0.004684      0.006360
      1.98483      5.06635      5.08664         0.001302     -0.002279     -0.004063
     16.74815     13.82501     13.76527        -0.002959      0.002946      0.001771
      2.14398     13.81894     13.75959         0.003778     -0.000824     -0.001835
     16.89507      5.06055      5.07971         0.003428     -0.003143     -0.003184
     16.80714      5.13287     13.74675        -0.002481     -0.001722      0.001177
      2.06592     13.89301      5.08026         0.000698      0.004350     -0.000543
      5.14564     16.91451     13.84363        -0.008774      0.003797      0.008097
     13.79515      2.05777      5.10896         0.005136      0.000692     -0.004442
      5.04534      2.02572      5.07480        -0.005245     -0.001468     -0.004073
     13.72126     16.89782     13.82107         0.002351      0.001533      0.006889
     13.71864      2.12379     13.72871         0.001225     -0.002121     -0.000574
      5.07051     16.99204      4.99638        -0.007259      0.004238     -0.009399
     13.76060     16.94016      5.03151        -0.001126     -0.002607     -0.009212
      5.12588      2.10756     13.76681        -0.002813     -0.002935      0.001899
     13.74751      5.15529     16.79416         0.001895     -0.001899     -0.004021
      5.11333     13.85382      2.03111        -0.006077      0.003313     -0.002163
      5.03958      5.09065      2.03897        -0.003490     -0.003110     -0.003678
     13.72988     13.81946     16.84749         0.005887     -0.000690      0.002423
     13.73821     13.83178      2.03806         0.004427     -0.004772     -0.002965
      5.09056      5.13847     16.83826        -0.004461     -0.002665      0.000617
      5.15823     13.80575     16.84333        -0.004357      0.006215      0.002079
     13.79764      5.11760      2.07325         0.003403      0.000055      0.000868
      8.08827     12.99530     18.66858        -0.002735      0.002051      0.011510
      7.30639     11.90937     17.48529        -0.021871     -0.014648      0.008674
      6.33560     12.66195     18.79798        -0.010256     -0.024331     -0.000112
      7.51747     11.36894      0.35730        -0.016760     -0.009260     -0.012549
     15.90211     14.30709      4.63597        -0.000577     -0.002433     -0.000936
      2.96126      4.70968     14.20227        -0.008830      0.002294      0.003346
      2.88008      4.63073      4.64411        -0.007410     -0.002822      0.000094
     15.85837     14.26468     14.21436         0.006079      0.001120      0.003500
      3.02981     14.26164     14.21358        -0.004499     -0.006034     -0.000762
     15.98699      4.63768      4.65159         0.010170     -0.000331     -0.002799
     15.90406      4.70638     14.18182         0.005136      0.002629     -0.004402
      2.95329     14.33629      4.62978        -0.002510      0.007525      0.000824
      4.71489     16.00646     14.26467        -0.000116      0.011287     -0.000770
     14.24282      2.94799      4.66861         0.004063     -0.008670      0.004839
      4.60237      2.91985      4.63785         0.000065     -0.008033     -0.001346
     14.15623     15.99416     14.24693         0.003313      0.003713     -0.003718
     14.16506      3.01365     14.17047        -0.003718      0.002956     -0.007650
      4.64166     16.08112      4.57960        -0.003519      0.003278     -0.002551
     14.19565     16.03586      4.60676        -0.002336      0.004974      0.000924
      4.68531      3.00213     14.20500        -0.001009     -0.002681      0.001198
     14.18258      4.71892     15.89582        -0.007228      0.005397      0.005950
      4.66570     14.31491      2.91095         0.002825      0.004458     -0.006011
      4.59867      4.64359      2.92914        -0.002135     -0.003360     -0.002093
     14.16292     14.26216     15.95113         0.001973     -0.005036      0.007620
     14.18384     14.28577      2.92261        -0.006822     -0.003663     -0.005362
      4.66420      4.70720     15.93333        -0.000453     -0.003210      0.009625
      4.72206     14.25707     15.95285        -0.001190     -0.004053      0.006107
     14.24436      4.67066      2.96070         0.000251     -0.002908     -0.004966
     15.96478     16.08420      6.35640         0.003088     -0.000915      0.003786
      2.94128      2.94915     12.45526        -0.008090     -0.006860     -0.001426
      2.84620      2.85341      6.37510        -0.007511     -0.003781      0.003750
     15.90641     16.02632     12.47630         0.006972      0.007318      0.002099
      2.97904     16.02575     12.47794        -0.006849      0.006477     -0.002726
     16.03666      2.85116      6.36896         0.005354     -0.002979     -0.002299
     15.92208      2.95026     12.43254         0.004061     -0.009902     -0.017397
      2.87866     16.12937      6.33625        -0.009719      0.007994      0.001525
      6.41807     16.05703     16.07519         0.003540      0.010040      0.002861
     12.46538      2.94320      2.94849        -0.004436     -0.005357     -0.006448
      6.33860      2.87718      2.87917         0.003665     -0.003071     -0.009018
     12.42432     16.02447     16.02837        -0.005532      0.011772     -0.003451
     12.42185      2.97633     15.92474        -0.007614     -0.009175      0.000731
      6.37608     16.10235      2.79900         0.000086      0.007384      0.000527
     12.43810     16.04210      2.85110        -0.006727      0.013994      0.004378
      6.38573      2.92805     15.99858         0.000787     -0.007172      0.005328
     15.97030      6.43065     15.96091         0.003853      0.009310      0.006581
      2.93105     12.54428      2.92002        -0.003354     -0.007468     -0.000819
      2.83933      6.38632      2.89164        -0.010294      0.007481     -0.005142
     15.91899     12.50972     15.96070         0.003383     -0.002411      0.014237
     15.92619     12.51966      2.92322        -0.000621     -0.008966      0.002881
      2.87984      6.41938     15.99978        -0.012338      0.007065      0.010278
      2.97955     12.49250     15.94706         0.000770     -0.001790      0.003594
     16.04010      6.37869      2.88820         0.002663      0.003924     -0.005082
     15.33763     15.46503      5.18711         0.006515     -0.006161     -0.000359
      3.54544      3.57329     13.62768        -0.002961     -0.001063      0.005968
      3.45566      3.48457      5.20822         0.001823      0.000379     -0.010570
     15.28919     15.41662     13.65560        -0.002937      0.003977      0.005996
      3.59128     15.42128     13.66273        -0.001541     -0.000878      0.005790
     15.40639      3.49662      5.22062        -0.004952     -0.000891     -0.008557
     15.31634      3.57348     13.60480         0.004056     -0.005068      0.002376
      3.50800     15.50396      5.17080        -0.001477      0.002359     -0.007206
      5.27519     15.42571     15.41292        -0.010330     -0.004253     -0.001960
     13.66101      3.53591      3.53947         0.011230      0.005637     -0.000405
      5.17019      3.49759      3.49641        -0.014417     -0.000511     -0.000029
     13.59354     15.41535     15.39490         0.010829     -0.001334     -0.003646
     13.59871      3.58619     15.31481         0.009668     -0.000600      0.004771
      5.21599     15.48720      3.44499        -0.010347     -0.002261      0.004531
     13.61995     15.44451      3.47194         0.002962     -0.004293      0.006205
      5.24017      3.56734     15.35863        -0.009126      0.002296      0.002685
     15.33620      5.27573     15.32888         0.001142     -0.004069     -0.002155
      3.53171     13.74218      3.50099        -0.002112      0.007900      0.003082
      3.45183      5.20849      3.50286         0.006102     -0.008122     -0.003858
     15.29754     13.68929     15.36187        -0.001845      0.008055     -0.004019
     15.32407     13.71720      3.50479         0.003673      0.002757     -0.000297
      3.51920      5.27283     15.35734         0.001247     -0.007697      0.003356
      3.59357     13.67951     15.35575        -0.000375      0.009927     -0.006253
     15.40779      5.21938      3.51610        -0.003587     -0.003604     -0.004521
      7.30573     12.22583     18.53493        -0.000690      0.007350      0.006445
     16.37265     17.42974      7.95191        -0.001971     -0.004510      0.002472
      2.56161      1.58663     10.87983         0.000539      0.000332      0.003625
      2.47071      1.49265      7.95758         0.004047      0.001771      0.000945
     16.30931     17.36073     10.87788         0.003855      0.001358      0.001811
      2.58274     17.35482     10.87389        -0.000265      0.001135     -0.000765
     16.49072      1.43953      7.89005         0.006285     -0.002924     -0.002261
     16.28849      1.60881     10.83483        -0.001765      0.001998      0.000554
      2.49766     17.45955      7.94750         0.003427      0.001146      0.001459
      8.01737     16.40371     17.41457        -0.000337     -0.001172     -0.001059
     10.83981      2.59060      1.64110        -0.000092     -0.001963      0.000146
      7.91020      2.45998      1.51874         0.000493     -0.007020     -0.000172
     10.86321     16.41496     17.39057         0.007224     -0.000225     -0.006267
     10.83372      2.59419     17.27046         0.003797     -0.004847      0.002300
      7.96943     16.46308      1.45862         0.001840      0.005087     -0.002365
     10.84065     16.40620      1.52617         0.010188     -0.001044      0.006061
      7.93625      2.51072     17.38464         0.003030      0.000586     -0.002388
     17.34775      7.99415     16.38430        -0.002431      0.004482     -0.004204
      1.60357     10.93112      2.57342         0.001611      0.001240     -0.000021
      1.51697      8.00170      2.51746         0.002754      0.002227      0.001260
     17.27148     10.91922     16.32852         0.003817      0.002361      0.002748
     17.25809     10.90744      2.58150         0.000067     -0.000764     -0.000328
      1.47541      7.93934     16.48117        -0.002492     -0.000722      0.007008
      1.64528     10.88524     16.30228         0.001788     -0.002477      0.000957
     17.37469      7.98813      2.52319         0.001851      0.003201      0.001908
     17.25584     16.39803     10.88055         0.005056      0.002541      0.001056
      1.51199      2.43973      7.96798         0.002657      0.001404     -0.000287
      1.59950      2.53100     10.87431        -0.000324     -0.000145      0.003922
     17.33727     16.47768      7.93614        -0.002125     -0.004879      0.001485
     17.38654      2.44808      7.95328         0.000479      0.001928      0.000580
      1.64736     16.38089     10.86442        -0.000414      0.001822     -0.004353
      1.49126     16.55817      7.89168        -0.001957      0.006291      0.001144
     17.26653      2.53751     10.85014         0.000585     -0.000168      0.002415
     16.50366      7.91300      1.49302         0.006378      0.000843     -0.002328
      2.58090     10.89065     17.27524         0.001155      0.001681      0.000270
      2.48348      7.98165     17.38038         0.001955      0.002400      0.001934
     16.28719     10.87065      1.64444        -0.000211     -0.002670      0.001839
      2.55703     10.91635      1.61913         0.002000      0.002667      0.000706
     16.39225      7.98793     17.34478        -0.002717      0.003592     -0.004055
     16.32202     10.90689     17.28746         0.001713      0.003108      0.001963
      2.45567      7.98347      1.54972         0.002726      0.003966      0.002050
      7.93605     17.47777      2.35071         0.006840     -0.000542      0.004501
     10.83187      1.63428     16.32144         0.003363     -0.003908      0.001463
      7.89647      1.51260     16.47134         0.004258      0.002510     -0.006554
     10.81751     17.36510      2.47826         0.008416      0.001609      0.002233
     10.80924     17.35214     16.41616         0.000703     -0.000816     -0.005222
      7.92358      1.52326      2.49070         0.001828     -0.001388      0.005358
     10.85639      1.61733      2.57605         0.001344     -0.002519     -0.000471
      7.90598     17.48687     16.61122         0.001866      0.001539      0.000511
     15.51005     17.20332      6.97032        -0.000711      0.001047      0.003219
      3.41269      1.82822     11.86262        -0.001862     -0.000706     -0.001212
      3.31555      1.72880      6.96455         0.001583     -0.000581      0.003250
     15.45634     17.14746     11.86681         0.004480      0.003033     -0.003283
      3.42429     17.15173     11.87425        -0.004002      0.001931     -0.003947
     15.63649      1.67218      6.89728         0.008572     -0.006851     -0.002004
     15.43636      1.84724     11.81814        -0.000166      0.000134     -0.004280
      3.37095     17.21292      6.98530         0.001541      0.002108      0.004857
      7.10881     15.50767     17.10875        -0.000662      0.005571      0.000362
     11.83778      3.43027      1.85505        -0.004237     -0.002374     -0.003868
      6.92210      3.31605      1.74093        -0.000544     -0.010788     -0.006141
     11.84933     15.57896     17.17133         0.009056      0.005622     -0.003462
     11.81913      3.44354     17.04113        -0.002686     -0.004604      0.007725
      7.00929     15.59791      1.71168        -0.000332      0.009658     -0.004593
     11.83281     15.57260      1.73470         0.008270      0.000594      0.005808
      6.99905      3.40200     17.10945         0.005619     -0.001684      0.003813
     17.10364      7.02367     15.51346         0.001137      0.005552     -0.003343
      1.81832     11.94212      3.39838        -0.004256     -0.000251     -0.004060
      1.73462      7.00797      3.36630        -0.000549      0.002459     -0.001838
     17.03881     11.91405     15.48824         0.006253     -0.004743      0.002992
     17.05098     11.93103      3.39190         0.005286     -0.002603     -0.005267
      1.70437      6.96159     15.60870        -0.006076     -0.001513      0.007804
      1.87546     11.88024     15.46104        -0.001914     -0.006629     -0.000026
     17.10678      7.03906      3.40282         0.004929      0.006058     -0.000137
     17.02288     15.55356     11.87217         0.006813      0.002536     -0.003140
      1.72415      3.30026      6.98373        -0.001743     -0.002566      0.001268
      1.81679      3.39391     11.85187        -0.003220     -0.001111     -0.001224
     17.10149     15.63098      6.94151        -0.000342     -0.001786      0.000439
     17.12516      3.33785      7.01242         0.002404      0.000230      0.004668
      1.87639     15.53972     11.86017        -0.005023      0.000615     -0.009047
      1.71055     15.71805      6.88372        -0.007035      0.007432     -0.000050
     17.05707      3.38645     11.84104         0.004577     -0.001506     -0.001235
     15.66028      6.90519      1.70202         0.010034     -0.001009     -0.005594
      3.42458     11.88770     17.07236        -0.002658     -0.002442      0.002092
      3.36820      7.04065     17.10147         0.001773      0.006695      0.002732
     15.44419     11.87123      1.83917         0.002262     -0.005364     -0.003287
      3.39779     11.91768      1.81642        -0.003404      0.000666     -0.004069
     15.52573      7.01492     17.09992        -0.001386      0.005257     -0.000479
     15.46662     11.89306     17.07694         0.002986     -0.001991      0.001875
      3.29167      6.97717      1.76130         0.002013      0.006558     -0.003950
      6.93626     17.26953      3.19578         0.011767      0.003356      0.006629
     11.81846      1.85469     15.46850        -0.000199     -0.003625      0.003909
      6.92715      1.75490     15.59649         0.004892      0.003143     -0.003386
     11.81703     17.15230      3.31480         0.000942      0.007903      0.003764
     11.78809     17.12476     15.55881        -0.005532      0.006574     -0.006959
      6.94699      1.76304      3.35097         0.003019     -0.004601      0.001499
     11.86645      1.81923      3.40504        -0.002112     -0.003012     -0.003077
      6.89706     17.28349     15.76485         0.000650      0.009298      0.000696
      0.01821     18.93157      9.57080         0.001477      0.003443     -0.003335
      9.57986      0.07181      0.03913        -0.005594     -0.015549     -0.000741
      0.00996      9.59276      0.03400         0.000258     -0.001156      0.001227
      9.47813     14.30582      0.07236         0.007672     -0.007491      0.013062
 -----------------------------------------------------------------------------------
    total drift:                               -0.005647      0.003379      0.000361


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1606.37178443 eV

  energy  without entropy=    -1606.37178443  energy(sigma->0) =    -1606.37178443
 


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


    POTLOK:  cpu time    0.8852: real time    0.8860


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


 stress matrix after NEB project (eV)
     -0.09227      0.00879      0.05424
      0.00879      1.11786     -0.00530
      0.05424     -0.00530     -0.04803
  FORCES: max atom, RMS     0.027715    0.008672
  FORCE total and by dimension    0.127453    0.024331
  Stress total and by dimension    1.125402    1.117862
 writing wavefunctions
     LOOP+:  cpu time  125.8390: real time  126.2887
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.963   0.000   5.989
  3        0.025   5.963   0.000   5.987
  4        0.142   0.147   0.052   0.341
  5        0.143   0.148   0.053   0.344
  6        0.144   0.152   0.055   0.351
  7        0.142   0.146   0.052   0.340
  8        0.143   0.148   0.053   0.344
  9        0.139   0.142   0.050   0.331
 10        0.145   0.153   0.055   0.353
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.142   0.150   0.054   0.347
 14        0.141   0.148   0.053   0.343
 15        0.382   0.440   8.991   9.812
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.621   0.045   0.000   0.666
 41        0.640   0.043   0.000   0.684
 42        0.640   0.044   0.000   0.683
 43        0.641   0.043   0.000   0.684
 44        0.870   1.772   0.000   2.641
 45        0.870   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.771   0.000   2.641
 48        0.870   1.771   0.000   2.641
 49        0.869   1.772   0.000   2.641
 50        0.869   1.772   0.000   2.641
 51        0.870   1.771   0.000   2.641
 52        0.868   1.768   0.000   2.636
 53        0.870   1.773   0.000   2.643
 54        0.870   1.774   0.000   2.644
 55        0.868   1.768   0.000   2.636
 56        0.871   1.773   0.000   2.644
 57        0.868   1.768   0.000   2.636
 58        0.868   1.769   0.000   2.637
 59        0.871   1.773   0.000   2.644
 60        0.869   1.772   0.000   2.642
 61        0.870   1.771   0.000   2.641
 62        0.869   1.772   0.000   2.641
 63        0.869   1.771   0.000   2.640
 64        0.870   1.770   0.000   2.640
 65        0.869   1.772   0.000   2.642
 66        0.870   1.771   0.000   2.640
 67        0.870   1.771   0.000   2.640
 68        0.875   1.764   0.000   2.638
 69        0.874   1.777   0.000   2.652
 70        0.875   1.774   0.000   2.649
 71        0.873   1.769   0.000   2.643
 72        0.873   1.771   0.000   2.644
 73        0.875   1.771   0.000   2.646
 74        0.875   1.776   0.000   2.650
 75        0.874   1.767   0.000   2.641
 76        0.873   1.763   0.000   2.636
 77        0.874   1.777   0.000   2.651
 78        0.875   1.773   0.000   2.648
 79        0.871   1.767   0.000   2.639
 80        0.875   1.776   0.000   2.651
 81        0.873   1.767   0.000   2.640
 82        0.871   1.770   0.000   2.642
 83        0.876   1.771   0.000   2.646
 84        0.875   1.766   0.000   2.642
 85        0.874   1.776   0.000   2.650
 86        0.874   1.773   0.000   2.647
 87        0.874   1.772   0.000   2.646
 88        0.874   1.775   0.000   2.649
 89        0.875   1.770   0.000   2.645
 90        0.874   1.774   0.000   2.648
 91        0.875   1.769   0.000   2.644
 92        0.861   1.786   0.000   2.646
 93        0.863   1.787   0.000   2.651
 94        0.863   1.788   0.000   2.651
 95        0.861   1.784   0.000   2.645
 96        0.861   1.783   0.000   2.644
 97        0.862   1.789   0.000   2.651
 98        0.863   1.788   0.000   2.651
 99        0.861   1.784   0.000   2.645
100        0.860   1.785   0.000   2.646
101        0.863   1.787   0.000   2.650
102        0.863   1.789   0.000   2.652
103        0.861   1.784   0.000   2.645
104        0.863   1.789   0.000   2.652
105        0.861   1.784   0.000   2.645
106        0.861   1.783   0.000   2.645
107        0.862   1.791   0.000   2.653
108        0.861   1.789   0.000   2.650
109        0.863   1.786   0.000   2.649
110        0.862   1.786   0.000   2.648
111        0.862   1.786   0.000   2.648
112        0.863   1.786   0.000   2.648
113        0.862   1.787   0.000   2.649
114        0.862   1.786   0.000   2.648
115        0.862   1.787   0.000   2.648
116        0.843   1.797   0.000   2.640
117        1.266   2.575   0.000   3.841
118        1.264   2.584   0.000   3.847
119        1.266   2.579   0.000   3.845
120        1.263   2.584   0.000   3.847
121        1.263   2.582   0.000   3.845
122        1.265   2.576   0.000   3.841
123        1.263   2.585   0.000   3.848
124        1.267   2.575   0.000   3.842
125        1.260   2.565   0.000   3.825
126        1.264   2.585   0.000   3.849
127        1.267   2.579   0.000   3.845
128        1.255   2.569   0.000   3.824
129        1.264   2.585   0.000   3.849
130        1.259   2.564   0.000   3.823
131        1.255   2.569   0.000   3.824
132        1.268   2.577   0.000   3.845
133        1.266   2.575   0.000   3.841
134        1.264   2.583   0.000   3.847
135        1.266   2.578   0.000   3.844
136        1.263   2.585   0.000   3.847
137        1.264   2.583   0.000   3.846
138        1.265   2.575   0.000   3.840
139        1.263   2.584   0.000   3.846
140        1.267   2.576   0.000   3.844
141        1.262   2.582   0.000   3.844
142        1.266   2.582   0.000   3.848
143        1.264   2.586   0.000   3.850
144        1.266   2.571   0.000   3.837
145        1.268   2.580   0.000   3.848
146        1.262   2.580   0.000   3.843
147        1.265   2.572   0.000   3.836
148        1.264   2.586   0.000   3.850
149        1.265   2.575   0.000   3.840
150        1.264   2.583   0.000   3.847
151        1.267   2.577   0.000   3.844
152        1.263   2.585   0.000   3.847
153        1.264   2.584   0.000   3.847
154        1.266   2.576   0.000   3.843
155        1.263   2.585   0.000   3.848
156        1.266   2.579   0.000   3.845
157        1.268   2.572   0.000   3.840
158        1.263   2.583   0.000   3.846
159        1.266   2.577   0.000   3.842
160        1.266   2.578   0.000   3.844
161        1.264   2.579   0.000   3.843
162        1.266   2.578   0.000   3.845
163        1.264   2.581   0.000   3.845
164        1.266   2.572   0.000   3.838
165        1.280   2.561   0.000   3.841
166        1.279   2.567   0.000   3.846
167        1.279   2.565   0.000   3.844
168        1.278   2.565   0.000   3.844
169        1.278   2.566   0.000   3.844
170        1.279   2.562   0.000   3.841
171        1.279   2.566   0.000   3.845
172        1.280   2.564   0.000   3.843
173        1.280   2.565   0.000   3.845
174        1.279   2.568   0.000   3.847
175        1.279   2.566   0.000   3.845
176        1.279   2.570   0.000   3.848
177        1.279   2.569   0.000   3.848
178        1.279   2.566   0.000   3.845
179        1.278   2.569   0.000   3.847
180        1.280   2.565   0.000   3.845
181        1.280   2.561   0.000   3.841
182        1.279   2.567   0.000   3.845
183        1.279   2.565   0.000   3.844
184        1.279   2.566   0.000   3.844
185        1.279   2.567   0.000   3.846
186        1.279   2.562   0.000   3.841
187        1.279   2.565   0.000   3.844
188        1.280   2.564   0.000   3.844
189        1.278   2.565   0.000   3.843
190        1.279   2.567   0.000   3.846
191        1.279   2.568   0.000   3.847
192        1.280   2.559   0.000   3.839
193        1.280   2.566   0.000   3.846
194        1.279   2.564   0.000   3.843
195        1.279   2.560   0.000   3.839
196        1.279   2.568   0.000   3.847
197        1.279   2.562   0.000   3.841
198        1.279   2.567   0.000   3.846
199        1.280   2.565   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.280   2.561   0.000   3.842
203        1.279   2.566   0.000   3.845
204        1.279   2.566   0.000   3.844
205        1.279   2.563   0.000   3.843
206        1.279   2.566   0.000   3.845
207        1.280   2.561   0.000   3.841
208        1.279   2.566   0.000   3.845
209        1.279   2.564   0.000   3.843
210        1.279   2.565   0.000   3.844
211        1.279   2.567   0.000   3.845
212        1.279   2.559   0.000   3.838
213        1.591   3.626   0.000   5.216
214        1.593   3.622   0.000   5.215
215        1.591   3.626   0.000   5.217
216        1.607   3.099   0.000   4.706
------------------------------------------------
tot      211.692 411.838   9.573 633.103
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4       -0.000  -0.000   0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6        0.000   0.000   0.000   0.001
  7       -0.000  -0.000   0.000  -0.000
  8       -0.000   0.000   0.000   0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000   0.000  -0.000
 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       -0.012   0.029   0.771   0.789
 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        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000  -0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.008   0.005   0.000   0.013
 41        0.000   0.000   0.000   0.001
 42        0.001   0.000   0.000   0.001
 43        0.000   0.000   0.000   0.001
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.002   0.000   0.002
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.002   0.000   0.002
 56        0.000   0.000   0.000   0.000
 57        0.000   0.001   0.000   0.001
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000   0.000   0.000   0.000
 62       -0.000   0.000   0.000   0.000
 63       -0.000   0.000   0.000   0.000
 64       -0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000  -0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.002   0.004   0.000   0.007
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79        0.003   0.006   0.000   0.010
 80        0.000   0.000   0.000   0.000
 81        0.002   0.004   0.000   0.007
 82        0.003   0.005   0.000   0.009
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90       -0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.001   0.000   0.001
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106        0.000   0.001   0.000   0.001
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000   0.000   0.000   0.000
111       -0.000   0.000   0.000   0.000
112       -0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114       -0.000   0.000   0.000   0.000
115       -0.000  -0.000   0.000  -0.000
116        0.003   0.036   0.000   0.040
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125        0.021   0.072   0.000   0.093
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.024   0.089   0.000   0.112
129        0.000   0.000   0.000   0.000
130        0.020   0.070   0.000   0.090
131        0.024   0.089   0.000   0.113
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000  -0.000   0.000   0.000
135       -0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140        0.000   0.000   0.000   0.000
141        0.000  -0.000   0.000  -0.000
142       -0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150        0.000   0.000   0.000   0.000
151       -0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156       -0.000   0.000   0.000   0.000
157        0.001   0.006   0.000   0.007
158       -0.000   0.000   0.000   0.000
159       -0.000  -0.000   0.000  -0.000
160        0.001   0.009   0.000   0.010
161        0.001   0.010   0.000   0.011
162       -0.000  -0.000   0.000  -0.000
163       -0.000   0.000   0.000   0.000
164        0.001   0.006   0.000   0.007
165        0.000  -0.000   0.000  -0.000
166        0.000   0.000   0.000   0.000
167        0.000   0.000   0.000   0.000
168       -0.000  -0.000   0.000  -0.000
169        0.000   0.000   0.000   0.000
170        0.000  -0.000   0.000  -0.000
171        0.000  -0.000   0.000  -0.000
172        0.000  -0.000   0.000  -0.000
173        0.004   0.003   0.000   0.008
174        0.000  -0.000   0.000   0.000
175        0.000   0.000   0.000   0.000
176        0.005   0.004   0.000   0.009
177        0.000  -0.000   0.000   0.000
178        0.004   0.003   0.000   0.007
179        0.005   0.005   0.000   0.011
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183        0.000  -0.000   0.000  -0.000
184        0.000   0.000   0.000   0.000
185        0.000   0.000   0.000   0.000
186        0.000  -0.000   0.000  -0.000
187        0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191       -0.000  -0.000   0.000  -0.000
192        0.000   0.000   0.000   0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000   0.000   0.000   0.000
195        0.000   0.000   0.000   0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.000   0.000   0.000
201        0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.000
203        0.000   0.000   0.000   0.000
204       -0.000  -0.000   0.000  -0.000
205        0.000   0.014   0.000   0.014
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.001   0.018   0.000   0.019
209        0.001   0.020   0.000   0.020
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212        0.000   0.012   0.000   0.012
213       -0.000  -0.000   0.000  -0.000
214        0.001   0.014   0.000   0.015
215        0.000   0.000   0.000   0.000
216        0.014   1.135   0.000   1.150
------------------------------------------------
tot        0.144   1.683   0.772   2.598
 

 total amount of memory used by VASP on root node   188381. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41794. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48390. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      251.811
                            User time (sec):      248.009
                          System time (sec):        3.802
                         Elapsed time (sec):      254.633
  
                   Maximum memory used (kb):      474252.
                   Average memory used (kb):           0.
  
                          Minor page faults:       114101
                          Major page faults:            7
                 Voluntary context switches:         6514
