 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  12:24:14
 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 Co 02Aug2007                  
 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 Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE 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 Co 02Aug2007                  :
 energy of atom  3       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (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 Co  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 Co  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.985  0.976  0.364- 209 2.72
   2  0.366  0.008  0.990- 210 2.71
   3  0.980  0.365  0.983- 211 2.72
   4  0.862  0.998  0.503- 119 2.11 116 2.12 113 2.16 118 2.18 209 2.60
   5  0.139  0.999  0.504- 117 2.12 114 2.12 115 2.15 120 2.15 209 2.61  10 3.65
   6  0.502  0.136  0.002- 125 2.09 122 2.09 128 2.13 123 2.13 210 2.67  13 3.60  14 3.62
   7  0.001  0.503  0.864- 135 2.11 132 2.12 129 2.17 134 2.18 211 2.59  11 3.65
   8  0.002  0.503  0.141- 130 2.12 133 2.12 131 2.15 136 2.15 211 2.60  12 3.65
   9  0.001  0.863  0.504- 137 2.13 142 2.14 143 2.21 140 2.21 209 2.56
  10  0.001  0.134  0.503- 139 2.09 144 2.09 138 2.12 141 2.12 209 2.61   5 3.65
  11  0.864  0.500  0.002- 148 2.11 151 2.11 150 2.16 145 2.18 211 2.58   7 3.65
  12  0.139  0.501  0.003- 149 2.11 146 2.11 152 2.14 147 2.14 211 2.60   8 3.65
  13  0.502  0.001  0.137- 156 2.09 159 2.12 158 2.13 153 2.13 210 2.53   6 3.60
  14  0.501  0.000  0.867- 157 2.09 154 2.12 155 2.15 160 2.16 210 2.52   6 3.62
  15  0.501  0.866  0.002- 212 1.83 127 1.94 124 1.94 126 1.96 121 1.96 210 2.50
  16  0.889  0.730  0.269-  41 1.09
  17  0.106  0.270  0.733-  42 1.09
  18  0.104  0.266  0.269-  43 1.09
  19  0.888  0.731  0.734-  44 1.09
  20  0.115  0.729  0.732-  45 1.09
  21  0.899  0.265  0.268-  46 1.09
  22  0.891  0.270  0.728-  47 1.09
  23  0.110  0.735  0.268-  48 1.09
  24  0.272  0.893  0.741-  49 1.09
  25  0.734  0.107  0.268-  50 1.09
  26  0.266  0.105  0.267-  51 1.09
  27  0.727  0.892  0.739-  52 1.09
  28  0.727  0.111  0.729-  53 1.09
  29  0.268  0.899  0.259-  54 1.09
  30  0.726  0.890  0.265-  55 1.09
  31  0.270  0.111  0.733-  56 1.09
  32  0.728  0.272  0.891-  57 1.09
  33  0.271  0.733  0.103-  58 1.09
  34  0.267  0.267  0.106-  59 1.09
  35  0.728  0.730  0.899-  60 1.09
  36  0.726  0.726  0.107-  61 1.09
  37  0.268  0.269  0.897-  62 1.09
  38  0.273  0.728  0.898-  63 1.09
  39  0.733  0.270  0.108-  64 1.09
  40  0.550  0.756  0.012- 212 0.98
  41  0.841  0.753  0.245-  16 1.09 109 1.40  89 1.40
  42  0.154  0.247  0.756-  17 1.09  90 1.40 110 1.40
  43  0.152  0.243  0.245-  18 1.09  91 1.40 107 1.40
  44  0.841  0.754  0.758-  19 1.09 108 1.40  92 1.40
  45  0.161  0.753  0.757-  20 1.09 111 1.40  93 1.40
  46  0.850  0.243  0.245-  21 1.09  94 1.40 112 1.40
  47  0.843  0.248  0.752-  22 1.09  95 1.40 105 1.40
  48  0.156  0.759  0.243-  23 1.09 106 1.40  96 1.40
  49  0.250  0.845  0.762-  24 1.09  93 1.40  97 1.41
  50  0.758  0.154  0.245-  25 1.09  94 1.40  98 1.40
  51  0.243  0.153  0.244-  26 1.09  91 1.40  99 1.40
  52  0.750  0.845  0.761-  27 1.09  92 1.40 100 1.41
  53  0.751  0.158  0.752-  28 1.09  95 1.40 101 1.40
  54  0.245  0.851  0.238-  29 1.09  96 1.40 102 1.41
  55  0.749  0.843  0.243-  30 1.09  89 1.40 103 1.41
  56  0.246  0.158  0.756-  31 1.09 104 1.40  90 1.40
  57  0.751  0.249  0.844-  32 1.09 101 1.40 105 1.40
  58  0.247  0.757  0.150-  33 1.09 102 1.40 106 1.40
  59  0.243  0.243  0.154-  34 1.09  99 1.40 107 1.40
  60  0.751  0.753  0.852-  35 1.09 100 1.40 108 1.40
  61  0.749  0.751  0.154-  36 1.09 103 1.40 109 1.40
  62  0.245  0.247  0.849-  37 1.09 104 1.40 110 1.40
  63  0.250  0.752  0.851-  38 1.09  97 1.40 111 1.40
  64  0.757  0.246  0.155-  39 1.09  98 1.40 112 1.40
  65  0.844  0.847  0.337- 161 1.36 188 1.36  89 1.47
  66  0.154  0.154  0.663- 187 1.35 162 1.35  90 1.46
  67  0.150  0.149  0.338- 186 1.35 163 1.35  91 1.46
  68  0.843  0.847  0.665- 164 1.35 185 1.36  92 1.47
  69  0.158  0.846  0.665- 165 1.35 190 1.36  93 1.47
  70  0.853  0.148  0.336- 166 1.35 189 1.35  94 1.46
  71  0.844  0.155  0.659- 192 1.35 167 1.35  95 1.46
  72  0.152  0.853  0.333- 191 1.35 168 1.36  96 1.47
  73  0.340  0.848  0.859- 208 1.35 169 1.36  97 1.47
  74  0.662  0.154  0.154- 170 1.35 207 1.35  98 1.46
  75  0.336  0.150  0.152- 171 1.35 206 1.36  99 1.46
  76  0.657  0.845  0.856- 205 1.35 172 1.36 100 1.47
  77  0.659  0.155  0.846- 173 1.35 202 1.35 101 1.46
  78  0.338  0.852  0.143- 201 1.35 174 1.36 102 1.47
  79  0.656  0.844  0.149- 204 1.35 175 1.36 103 1.47
  80  0.337  0.153  0.850- 176 1.35 203 1.36 104 1.46
  81  0.846  0.340  0.845- 198 1.35 177 1.36 105 1.46
  82  0.155  0.663  0.153- 197 1.35 178 1.35 106 1.46
  83  0.151  0.336  0.153- 200 1.35 179 1.35 107 1.46
  84  0.845  0.661  0.850- 199 1.35 180 1.35 108 1.46
  85  0.843  0.658  0.155- 196 1.35 181 1.35 109 1.46
  86  0.151  0.337  0.852- 182 1.35 195 1.36 110 1.46
  87  0.159  0.658  0.848- 194 1.35 183 1.35 111 1.46
  88  0.853  0.336  0.153- 193 1.35 184 1.36 112 1.46
  89  0.810  0.814  0.274-  41 1.40  55 1.40  65 1.47
  90  0.185  0.187  0.726-  56 1.40  42 1.40  66 1.46
  91  0.182  0.182  0.275-  51 1.40  43 1.40  67 1.46
  92  0.811  0.815  0.729-  44 1.40  52 1.40  68 1.47
  93  0.190  0.814  0.728-  45 1.40  49 1.40  69 1.47
  94  0.819  0.182  0.275-  50 1.40  46 1.40  70 1.46
  95  0.812  0.188  0.722-  53 1.40  47 1.40  71 1.46
  96  0.185  0.821  0.270-  48 1.40  54 1.40  72 1.47
  97  0.279  0.814  0.823-  63 1.40  49 1.41  73 1.47
  98  0.726  0.186  0.186-  50 1.40  64 1.40  74 1.46
  99  0.273  0.183  0.184-  51 1.40  59 1.40  75 1.46
 100  0.720  0.814  0.822-  60 1.40  52 1.41  76 1.47
 101  0.721  0.189  0.813-  53 1.40  57 1.40  77 1.46
 102  0.276  0.820  0.177-  58 1.40  54 1.41  78 1.47
 103  0.719  0.811  0.182-  61 1.40  55 1.41  79 1.47
 104  0.276  0.187  0.818-  56 1.40  62 1.40  80 1.46
 105  0.812  0.278  0.813-  47 1.40  57 1.40  81 1.46
 106  0.187  0.727  0.183-  48 1.40  58 1.40  82 1.46
 107  0.182  0.273  0.185-  43 1.40  59 1.40  83 1.46
 108  0.812  0.724  0.819-  44 1.40  60 1.40  84 1.46
 109  0.810  0.721  0.185-  41 1.40  61 1.40  85 1.46
 110  0.184  0.276  0.818-  42 1.40  62 1.40  86 1.46
 111  0.191  0.722  0.818-  45 1.40  63 1.40  87 1.46
 112  0.819  0.274  0.185-  46 1.40  64 1.40  88 1.46
 113  0.865  0.917  0.423- 161 1.33 140 1.36   4 2.16
 114  0.135  0.082  0.579- 162 1.32 139 1.35   5 2.12
 115  0.132  0.078  0.423- 163 1.32 138 1.35   5 2.15
 116  0.865  0.916  0.579- 164 1.32 137 1.35   4 2.12
 117  0.137  0.915  0.579- 165 1.32 142 1.35   5 2.12
 118  0.877  0.073  0.416- 166 1.33 141 1.35   4 2.18
 119  0.862  0.084  0.574- 167 1.32 144 1.35   4 2.11
 120  0.134  0.921  0.422- 168 1.32 143 1.35   5 2.15
 121  0.427  0.867  0.929- 169 1.31 160 1.36  15 1.96
 122  0.575  0.135  0.086- 170 1.32 159 1.35   6 2.09
 123  0.419  0.125  0.080- 171 1.33 158 1.35   6 2.13
 124  0.572  0.867  0.927- 172 1.32 157 1.35  15 1.94
 125  0.575  0.133  0.918- 173 1.32 154 1.35   6 2.09
 126  0.426  0.870  0.075- 174 1.32 153 1.35  15 1.96
 127  0.572  0.867  0.078- 175 1.32 156 1.35  15 1.94
 128  0.420  0.128  0.923- 176 1.33 155 1.35   6 2.13
 129  0.918  0.424  0.866- 177 1.33 150 1.36   7 2.17
 130  0.086  0.577  0.138- 178 1.32 149 1.35   8 2.12
 131  0.082  0.423  0.135- 179 1.33 152 1.35   8 2.15
 132  0.917  0.577  0.868- 180 1.32 151 1.35   7 2.12
 133  0.915  0.574  0.138- 181 1.32 148 1.35   8 2.12
 134  0.076  0.417  0.877- 182 1.33 147 1.35   7 2.18
 135  0.088  0.573  0.864- 183 1.32 146 1.35   7 2.11
 136  0.922  0.422  0.135- 184 1.32 145 1.35   8 2.15
 137  0.915  0.865  0.579- 185 1.32 116 1.35   9 2.13
 138  0.081  0.127  0.424- 186 1.32 115 1.35  10 2.12
 139  0.083  0.131  0.578- 187 1.32 114 1.35  10 2.09
 140  0.917  0.868  0.421- 188 1.33 113 1.36   9 2.21
 141  0.923  0.127  0.422- 189 1.32 118 1.35  10 2.12
 142  0.088  0.864  0.577- 190 1.32 117 1.35   9 2.14
 143  0.079  0.875  0.417- 191 1.33 120 1.35   9 2.21
 144  0.915  0.132  0.575- 192 1.32 119 1.35  10 2.09
 145  0.878  0.416  0.078- 193 1.33 136 1.35  11 2.18
 146  0.138  0.573  0.917- 194 1.32 135 1.35  12 2.11
 147  0.132  0.421  0.924- 195 1.32 134 1.35  12 2.14
 148  0.863  0.571  0.088- 196 1.32 133 1.35  11 2.11
 149  0.136  0.576  0.086- 197 1.32 130 1.35  12 2.11
 150  0.868  0.422  0.919- 198 1.33 129 1.36  11 2.16
 151  0.866  0.575  0.919- 199 1.32 132 1.35  11 2.11
 152  0.132  0.422  0.084- 200 1.32 131 1.35  12 2.14
 153  0.421  0.925  0.120- 201 1.33 126 1.35  13 2.13
 154  0.575  0.083  0.866- 202 1.32 125 1.35  14 2.12
 155  0.420  0.080  0.871- 203 1.32 128 1.35  14 2.15
 156  0.573  0.916  0.129- 204 1.32 127 1.35  13 2.09
 157  0.570  0.914  0.874- 205 1.32 124 1.35  14 2.09
 158  0.422  0.080  0.135- 206 1.32 123 1.35  13 2.13
 159  0.577  0.084  0.136- 207 1.32 122 1.35  13 2.12
 160  0.417  0.925  0.888- 208 1.33 121 1.36  14 2.16
 161  0.819  0.904  0.371- 113 1.33  65 1.36
 162  0.180  0.096  0.632- 114 1.32  66 1.35
 163  0.176  0.090  0.369- 115 1.32  67 1.35
 164  0.820  0.905  0.633- 116 1.32  68 1.35
 165  0.182  0.905  0.633- 117 1.32  69 1.35
 166  0.832  0.085  0.362- 118 1.33  70 1.35
 167  0.817  0.097  0.627- 119 1.32  71 1.35
 168  0.180  0.908  0.370- 120 1.32  72 1.36
 169  0.380  0.819  0.913- 121 1.31  73 1.36
 170  0.628  0.179  0.096- 122 1.32  74 1.35
 171  0.365  0.169  0.089- 123 1.33  75 1.35
 172  0.626  0.823  0.917- 124 1.32  76 1.36
 173  0.626  0.179  0.906- 125 1.32  77 1.35
 174  0.375  0.824  0.087- 126 1.32  78 1.36
 175  0.624  0.821  0.088- 127 1.32  79 1.36
 176  0.369  0.175  0.911- 128 1.33  80 1.35
 177  0.905  0.373  0.820- 129 1.33  81 1.36
 178  0.097  0.631  0.180- 130 1.32  82 1.35
 179  0.092  0.369  0.179- 131 1.33  83 1.35
 180  0.904  0.630  0.824- 132 1.32  84 1.35
 181  0.904  0.629  0.180- 133 1.32  85 1.35
 182  0.087  0.365  0.832- 134 1.33  86 1.35
 183  0.100  0.626  0.820- 135 1.32  87 1.35
 184  0.907  0.372  0.182- 136 1.32  88 1.36
 185  0.903  0.821  0.633- 137 1.32  68 1.36
 186  0.091  0.172  0.371- 138 1.32  67 1.35
 187  0.094  0.177  0.630- 139 1.32  66 1.35
 188  0.905  0.824  0.367- 140 1.33  65 1.36
 189  0.909  0.174  0.372- 141 1.32  70 1.35
 190  0.100  0.820  0.631- 142 1.32  69 1.36
 191  0.089  0.833  0.362- 143 1.33  72 1.35
 192  0.905  0.176  0.628- 144 1.32  71 1.35
 193  0.834  0.362  0.088- 145 1.33  88 1.35
 194  0.182  0.626  0.908- 146 1.32  87 1.35
 195  0.178  0.371  0.909- 147 1.32  86 1.36
 196  0.817  0.623  0.098- 148 1.32  85 1.35
 197  0.180  0.629  0.095- 149 1.32  82 1.35
 198  0.823  0.370  0.907- 150 1.33  81 1.35
 199  0.820  0.627  0.909- 151 1.32  84 1.35
 200  0.176  0.368  0.094- 152 1.32  83 1.35
 201  0.365  0.914  0.163- 153 1.33  78 1.35
 202  0.627  0.096  0.821- 154 1.32  77 1.35
 203  0.368  0.094  0.825- 155 1.32  80 1.36
 204  0.625  0.902  0.174- 156 1.32  79 1.35
 205  0.623  0.902  0.829- 157 1.32  76 1.35
 206  0.370  0.094  0.181- 158 1.32  75 1.36
 207  0.631  0.095  0.180- 159 1.32  74 1.35
 208  0.363  0.913  0.844- 160 1.33  73 1.35
 209  0.000  0.997  0.507-   9 2.56   4 2.60   5 2.61  10 2.61   1 2.72
 210  0.510  0.996  0.002-  15 2.50  14 2.52  13 2.53   6 2.67   2 2.71
 211  0.001  0.505  0.002-  11 2.58   7 2.59  12 2.60   8 2.60   3 2.72
 212  0.500  0.770  0.004-  40 0.98  15 1.83
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    212
   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=  18101
   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  25  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.42, 12.55, 12.43 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.84, 25.10, 24.85 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   139 NGY =  142 NGZ =  139
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Co  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  =      1    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.  34.85 35.47 34.82*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=  -0.803E-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 58.93  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00  9.00  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 =     872.0000    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.               =      31.59       213.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.829776  1.568049  9.367997  0.688528
  Thomas-Fermi vector in A             =   1.942381
 
 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
 non-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          114
 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 :     6696.66
      direct lattice vectors                 reciprocal lattice vectors
    18.741200000  0.000000000  0.000000000     0.053358376 -0.000006798 -0.000026818
     0.002430837 19.078999845  0.000000000     0.000000000  0.052413649 -0.000021128
     0.009414021  0.007549630 18.728596112     0.000000000  0.000000000  0.053394285

  length of vectors
    18.741200000 19.079000000 18.728600000     0.053358383  0.052413653  0.053394285


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6696.66
      direct lattice vectors                 reciprocal lattice vectors
    18.741200000  0.000000000  0.000000000     0.053358376 -0.000006798 -0.000026818
     0.002430837 19.078999845  0.000000000     0.000000000  0.052413649 -0.000021128
     0.009414021  0.007549630 18.728596112     0.000000000  0.000000000  0.053394285

  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) 
   0.98467593  0.97594634  0.36424513
   0.36603733  0.00798440  0.99019915
   0.98021556  0.36526793  0.98324401
   0.86186786  0.99779400  0.50313488
   0.13945343  0.99891678  0.50426150
   0.50158049  0.13575419  0.00209626
   0.00065721  0.50314640  0.86360931
   0.00165189  0.50294902  0.14116755
   0.00055783  0.86279062  0.50438217
   0.00075115  0.13357097  0.50327264
   0.86352775  0.50047467  0.00182875
   0.13933380  0.50145119  0.00302746
   0.50207203  0.00102937  0.13651050
   0.50079898  0.00004514  0.86743982
   0.50136140  0.86566135  0.00228100
   0.88866562  0.73036677  0.26922520
   0.10624749  0.26959417  0.73285739
   0.10408396  0.26593988  0.26930262
   0.88844925  0.73113007  0.73375441
   0.11455514  0.72905955  0.73156097
   0.89870760  0.26476037  0.26848462
   0.89075929  0.27044043  0.72812238
   0.10954914  0.73523449  0.26773817
   0.27221929  0.89347078  0.74059368
   0.73376496  0.10700906  0.26810285
   0.26616361  0.10548197  0.26749683
   0.72674104  0.89191805  0.73854441
   0.72736072  0.11143213  0.72937394
   0.26772967  0.89939958  0.25901995
   0.72580683  0.89040199  0.26499370
   0.26977161  0.11074893  0.73263580
   0.72787802  0.27185546  0.89140211
   0.27053753  0.73261236  0.10315989
   0.26696637  0.26703850  0.10629521
   0.72831040  0.72958913  0.89925320
   0.72608702  0.72618355  0.10650558
   0.26811690  0.26927979  0.89684512
   0.27340273  0.72799305  0.89814420
   0.73293027  0.26979773  0.10849345
   0.54953083  0.75627121  0.01214934
   0.84088851  0.75292717  0.24538465
   0.15407868  0.24681060  0.75639572
   0.15155379  0.24278252  0.24536596
   0.84127047  0.75421748  0.75828428
   0.16110583  0.75265408  0.75672517
   0.85026302  0.24280555  0.24542683
   0.84277371  0.24799020  0.75170557
   0.15611067  0.75891548  0.24261455
   0.24960954  0.84519983  0.76197276
   0.75753245  0.15402845  0.24521592
   0.24273893  0.15253395  0.24436162
   0.75032297  0.84460112  0.76100418
   0.75085649  0.15848313  0.75239382
   0.24502936  0.85123049  0.23757360
   0.74934869  0.84286627  0.24298885
   0.24619867  0.15753505  0.75616132
   0.75123703  0.24871591  0.84363344
   0.24667781  0.75740074  0.14985747
   0.24314465  0.24338071  0.15358813
   0.75118948  0.75336974  0.85154808
   0.74928385  0.75054403  0.15372054
   0.24521917  0.24664832  0.84862688
   0.25040676  0.75215827  0.85069911
   0.75704867  0.24561965  0.15534587
   0.84380088  0.84651381  0.33685493
   0.15382118  0.15425885  0.66300431
   0.15027262  0.14905818  0.33763502
   0.84341010  0.84660182  0.66545992
   0.15815397  0.84590498  0.66480744
   0.85267637  0.14779255  0.33591306
   0.84365130  0.15470690  0.65924589
   0.15228740  0.85330753  0.33323694
   0.34005298  0.84791938  0.85914555
   0.66247308  0.15429182  0.15449423
   0.33553498  0.14986714  0.15164030
   0.65731434  0.84537187  0.85570162
   0.65871432  0.15548783  0.84609705
   0.33795992  0.85171086  0.14288311
   0.65635167  0.84375631  0.14881788
   0.33746946  0.15321246  0.85031200
   0.84562330  0.33977712  0.84540133
   0.15535628  0.66320203  0.15346051
   0.15062489  0.33623219  0.15312253
   0.84472278  0.66112747  0.85026234
   0.84294067  0.65839349  0.15506395
   0.15054274  0.33699717  0.85184014
   0.15855974  0.65842187  0.84763267
   0.85260317  0.33552529  0.15273702
   0.81043309  0.81366310  0.27443007
   0.18528182  0.18732333  0.72562727
   0.18190069  0.18232419  0.27507668
   0.81079267  0.81478679  0.72889660
   0.19045752  0.81430317  0.72849934
   0.81947889  0.18247990  0.27496989
   0.81177457  0.18806343  0.72161469
   0.18520371  0.82086112  0.27032512
   0.27948055  0.81423110  0.82322241
   0.72628127  0.18560247  0.18550349
   0.27312268  0.18295213  0.18361867
   0.72040106  0.81383259  0.82232218
   0.72076142  0.18862985  0.81342402
   0.27568032  0.81953104  0.17715797
   0.71883927  0.81140223  0.18239274
   0.27592622  0.18708043  0.81759252
   0.81232701  0.27834345  0.81266049
   0.18676679  0.72719754  0.18255720
   0.18225982  0.27334852  0.18459526
   0.81164954  0.72362144  0.81947360
   0.81027909  0.72131933  0.18526856
   0.18403025  0.27630769  0.81800258
   0.19089701  0.72163938  0.81757810
   0.81911077  0.27412814  0.18534598
   0.86480284  0.91664340  0.42263712
   0.13539793  0.08244769  0.57890297
   0.13225094  0.07789448  0.42270974
   0.86458178  0.91588692  0.57930931
   0.13743938  0.91515553  0.57855324
   0.87668215  0.07266933  0.41616520
   0.86220310  0.08387469  0.57417491
   0.13389925  0.92085787  0.42158793
   0.42678529  0.86708884  0.92881174
   0.57497871  0.13474025  0.08620187
   0.41885939  0.12468049  0.07958845
   0.57248080  0.86681128  0.92689222
   0.57451540  0.13293160  0.91765447
   0.42614302  0.86950705  0.07486359
   0.57217474  0.86724483  0.07761233
   0.42021097  0.12839305  0.92310016
   0.91774323  0.42350507  0.86583959
   0.08561466  0.57722528  0.13760989
   0.08182093  0.42270672  0.13491721
   0.91654729  0.57701332  0.86798497
   0.91499937  0.57444885  0.13781599
   0.07636678  0.41746034  0.87743202
   0.08830646  0.57289027  0.86449406
   0.92224728  0.42161266  0.13537587
   0.91476020  0.86506929  0.57926445
   0.08063373  0.12698786  0.42367564
   0.08348338  0.13130435  0.57809138
   0.91742676  0.86781135  0.42086550
   0.92295171  0.12658244  0.42168671
   0.08805542  0.86357410  0.57748696
   0.07877325  0.87525765  0.41716207
   0.91523463  0.13161893  0.57518033
   0.87843209  0.41581731  0.07836626
   0.13752335  0.57323372  0.91713495
   0.13168646  0.42106545  0.92352945
   0.86271851  0.57089642  0.08838463
   0.13618591  0.57600495  0.08630973
   0.86842012  0.42179325  0.91879978
   0.86570552  0.57529494  0.91897865
   0.13228911  0.42213160  0.08361171
   0.42070953  0.92450144  0.12016491
   0.57516336  0.08343569  0.86631961
   0.41976761  0.07956893  0.87081487
   0.57275544  0.91631391  0.12941280
   0.57026039  0.91441299  0.87351342
   0.42153250  0.07964099  0.13506084
   0.57696103  0.08406262  0.13634337
   0.41719288  0.92486758  0.88767572
   0.81860357  0.90433369  0.37056114
   0.18010212  0.09575819  0.63175638
   0.17643782  0.09049658  0.36898174
   0.81950905  0.90532960  0.63269558
   0.18168122  0.90508537  0.63265180
   0.83214809  0.08491826  0.36219586
   0.81676443  0.09728603  0.62650612
   0.18013472  0.90822465  0.36982217
   0.37953113  0.81886424  0.91254037
   0.62806628  0.17926786  0.09649575
   0.36505517  0.16916132  0.08889615
   0.62605359  0.82319652  0.91708529
   0.62633695  0.17856226  0.90608286
   0.37503438  0.82378164  0.08745023
   0.62358497  0.82124388  0.08849462
   0.36897935  0.17488075  0.91131711
   0.90450175  0.37253168  0.81965727
   0.09660631  0.63141513  0.18024843
   0.09210233  0.36921848  0.17891731
   0.90446273  0.63028440  0.82440402
   0.90363351  0.62878718  0.18007062
   0.08716624  0.36470926  0.83211523
   0.10047408  0.62584601  0.82045178
   0.90722097  0.37208365  0.18227474
   0.90252053  0.82123611  0.63267583
   0.09066928  0.17199594  0.37080783
   0.09391699  0.17678609  0.63025119
   0.90527020  0.82374848  0.36728914
   0.90914151  0.17394254  0.37224787
   0.10003826  0.81976447  0.63100405
   0.08929258  0.83265312  0.36178419
   0.90469075  0.17642276  0.62787461
   0.83445776  0.36179432  0.08824100
   0.18190104  0.62621407  0.90758271
   0.17844123  0.37141306  0.90868584
   0.81713398  0.62297442  0.09817714
   0.18034405  0.62930034  0.09522337
   0.82307338  0.36962117  0.90702100
   0.82025795  0.62741695  0.90892237
   0.17580153  0.36833178  0.09379133
   0.36546494  0.91410074  0.16320337
   0.62748903  0.09648055  0.82091791
   0.36820836  0.09397100  0.82483652
   0.62511015  0.90247253  0.17440549
   0.62304484  0.90175454  0.82854422
   0.36989470  0.09415673  0.18064728
   0.63133187  0.09523263  0.17969526
   0.36260685  0.91343157  0.84363665
   0.00037416  0.99696008  0.50715868
   0.50951330  0.99621867  0.00188589
   0.00092266  0.50529085  0.00212349
   0.49974404  0.77002421  0.00374721
 
 position of ions in cartesian coordinates  (Angst):
  18.45981000 18.62283000  6.82180000
   6.86932000  0.15981000 18.54504000
  18.38056000  6.97637000 18.41478000
  16.15960000 19.04071000  9.42301000
   2.62070000 19.06214000  9.44411000
   9.40057000  2.59007000  0.03926000
   0.02167000  9.60605000 16.17419000
   0.03351000  9.59683000  2.64387000
   0.01730000 16.46499000  9.44637000
   0.01914000  2.55220000  9.42559000
  16.18478000  9.54857000  0.03425000
   2.61253000  9.56721000  0.05670000
   9.41072000  0.02067000  2.55665000
   9.39374000  0.00741000 16.24593000
   9.39824000 16.51597000  0.04272000
  16.65897000 13.93670000  5.04221000
   1.99876000  5.14912000 13.72539000
   1.95384000  5.07590000  5.04366000
  16.65929000 13.95477000 13.74219000
   2.15556000 13.91525000 13.70111000
  16.84603000  5.05339000  5.02834000
  16.70141000  5.16523000 13.63671000
   2.05739000 14.02956000  5.01436000
   5.11086000 17.05212000 13.87028000
  13.75442000  2.04365000  5.02119000
   4.99100000  2.01451000  5.00984000
  13.62912000 17.02248000 13.83190000
  13.63875000  2.13152000 13.66015000
   5.02220000 17.16160000  4.85108000
  13.60715000 16.98998000  4.96296000
   5.06301000  2.11851000 13.72124000
  13.65036000  5.19346000 16.69471000
   5.07295000 13.97829000  1.93204000
   5.00492000  5.09563000  1.99076000
  13.65965000 13.92662000 16.84175000
  13.61051000 13.85566000  1.99470000
   5.03393000  5.14436000 16.79665000
   5.13412000 13.89616000 16.82098000
  13.73767000  5.14829000  2.03193000
  10.30082000 14.42899000  0.22754000
  15.76340000 14.36695000  4.59571000
   2.89534000  4.71461000 14.16623000
   2.84320000  4.63390000  4.59536000
  15.77539000 14.39544000 14.20160000
   3.02827000 14.36560000 14.17240000
  15.93785000  4.63434000  4.59650000
  15.80227000  4.73708000 14.07839000
   2.92983000 14.48118000  4.54383000
   4.68721000 16.13132000 14.27068000
  14.19975000  2.94056000  4.59255000
   4.55189000  2.91204000  4.57655000
  14.07117000 16.11989000 14.25254000
  14.07942000  3.02938000 14.09128000
   4.59645000 16.24242000  4.44942000
  14.04803000 16.08288000  4.55084000
   4.62156000  3.01132000 14.16184000
  14.08763000  4.75162000 15.80007000
   4.62629000 14.45158000  2.80662000
   4.55886000  4.64462000  2.87649000
  14.08804000 14.37997000 15.94830000
  14.04575000 14.32079000  2.87897000
   4.60429000  4.71221000 15.89359000
   4.70276000 14.35685000 15.93240000
  14.19006000  4.68735000  2.90941000
  15.81907000 16.15318000  6.30882000
   2.88941000  2.94811000 12.41714000
   2.81983000  2.84643000  6.32343000
  15.81484000 16.15734000 12.46313000
   2.97231000 16.14404000 12.45091000
  15.98370000  2.82227000  6.29118000
  15.81762000  2.95663000 12.34675000
   2.85926000 16.28277000  6.24106000
   6.38315000 16.18394000 16.09059000
  12.41737000  2.94490000  2.89346000
   6.29012000  2.86046000  2.84001000
  12.32897000 16.13531000 16.02609000
  12.35344000  2.97294000 15.84621000
   6.33719000 16.25087000  2.67600000
  12.30427000 16.09915000  2.78715000
   6.33296000  2.92956000 15.92515000
  15.85678000  6.48899000 15.83318000
   2.91462000 12.65439000  2.87410000
   2.82515000  6.41613000  2.86777000
  15.84073000 12.62007000 15.92422000
  15.80078000 12.56266000  2.90413000
   2.83019000  6.43600000 15.95377000
   2.98118000 12.56843000 15.87497000
  15.98106000  6.40264000  2.86055000
  15.19305000 15.52595000  5.13969000
   3.47969000  3.57942000 13.58998000
   3.41207000  3.48064000  5.15180000
  15.20407000 15.55082000 13.65121000
   3.57824000 15.54159000 13.64377000
  15.36105000  3.48361000  5.14980000
  15.22088000  3.59351000 13.51483000
   3.47548000 15.66325000  5.06281000
   5.24753000 15.54093000 15.41780000
  13.61358000  3.54251000  3.47422000
   5.12082000  3.49193000  3.43892000
  13.51090000 15.53332000 15.40094000
  13.51605000  3.60501000 15.23429000
   5.17024000 15.63717000  3.31792000
  13.47560000 15.48212000  3.41596000
   5.17934000  3.57548000 15.31236000
  15.23231000  5.31665000 15.21999000
   3.50372000 13.87558000  3.41904000
   3.41817000  5.21661000  3.45721000
  15.22076000 13.81216000 15.34759000
  15.18910000 13.76345000  3.46982000
   3.45732000  5.27785000 15.32004000
   3.58709000 13.77433000 15.31209000
  15.35353000  5.23149000  3.47127000
  16.21365000 17.49183000  7.91540000
   2.54317000  1.57739000 10.84204000
   2.48271000  1.48934000  7.91676000
  16.21098000 17.47858000 10.84965000
   2.58345000 17.46462000 10.83549000
  16.43417000  1.38960000  7.79419000
  16.16433000  1.60458000 10.75349000
   2.51564000 17.57223000  7.89575000
   8.00932000 16.55020000 17.39534000
  10.77693000  2.57136000  1.61444000
   7.85098000  2.37938000  1.49058000
  10.73981000 16.54489000 17.35939000
  10.77607000  2.54313000 17.18638000
   7.98925000 16.58989000  1.40209000
  10.72608000 16.54675000  1.45357000
   7.88426000  2.45658000 17.28837000
  17.20879000  8.08659000 16.21596000
   1.60722000 11.01392000  2.57724000
   1.53572000  8.06584000  2.52681000
  17.18677000 11.01539000 16.25614000
  17.15088000 10.96095000  2.58110000
   1.44048000  7.97135000 16.43307000
   1.66450000 10.93670000 16.19076000
  17.28632000  8.04497000  2.53540000
  17.15126000 16.50903000 10.84881000
   1.51547000  2.42600000  7.93485000
   1.57034000  2.50952000 10.82684000
  17.19975000 16.56015000  7.88222000
  17.30150000  2.41825000  7.89760000
   1.65780000 16.48049000 10.81552000
   1.48236000 16.70219000  7.81286000
  17.15833000  2.51550000 10.77232000
  16.46462000  7.93397000  1.46769000
   2.58738000 10.94365000 17.17665000
   2.47768000  8.04048000 17.29641000
  16.17060000 10.89280000  1.65532000
   2.55450000 10.99025000  1.61646000
  16.28491000  8.05433000 17.20783000
  16.23441000 10.98299000 17.21118000
   2.48107000  8.05448000  1.56593000
   7.88798000 17.63947000  2.25052000
  10.78761000  1.59841000 16.22495000
   7.87534000  1.52467000 16.30914000
  10.73757000 17.48333000  2.42372000
  10.69781000 17.45268000 16.35968000
   7.90149000  1.52049000  2.52950000
  10.81443000  1.60486000  2.55352000
   7.82930000 17.65225000 16.62492000
  15.34730000 17.25658000  6.94009000
   3.38151000  1.83174000 11.83191000
   3.31035000  1.72937000  6.91051000
  15.36674000 17.27756000 11.84950000
   3.41308000 17.27290000 11.84868000
  15.59907000  1.62289000  6.78342000
  15.31328000  1.86085000 11.73358000
   3.38163000 17.33081000  6.92625000
   7.12345000 15.63000000 17.09060000
  11.77206000  3.42098000  1.80723000
   6.84282000  3.22810000  1.66490000
  11.74363000 15.71269000 17.17572000
  11.74727000  3.41363000 16.96966000
   7.03142000 15.71759000  1.63782000
  11.68956000 15.66918000  1.65738000
   6.92412000  3.34343000 17.06769000
  16.96007000  7.11372000 15.35103000
   1.81375000 12.04813000  3.37580000
   1.72869000  7.04567000  3.35087000
  16.96001000 12.03142000 15.43993000
  16.93840000 11.99799000  3.37247000
   1.64232000  6.96457000 15.58435000
   1.89225000 11.94671000 15.36591000
  17.00503000  7.10036000  3.41375000
  16.92227000 15.67314000 11.84913000
   1.70316000  3.28431000  6.94471000
   1.76648000  3.37766000 11.80372000
  16.97131000 15.71907000  6.87881000
  17.04233000  3.32146000  6.97168000
   1.88277000 15.64505000 11.81782000
   1.67888000 15.88892000  6.77571000
  16.96133000  3.37071000 11.75921000
  15.64045000  6.90334000  1.65263000
   3.41911000 11.95439000 16.99775000
   3.35366000  7.09305000 17.01841000
  15.31651000 11.88647000  1.83872000
   3.38229000 12.00714000  1.78340000
  15.43482000  7.05885000 16.98723000
  15.38270000 11.97735000 17.02284000
   3.29651000  7.02811000  1.75658000
   6.85301000 17.44136000  3.05657000
  11.76786000  1.84695000 15.37464000
   6.90866000  1.79910000 15.44803000
  11.71915000 17.21959000  3.26637000
  11.68660000 17.21083000 15.51747000
   6.93420000  1.79778000  3.38327000
  11.83384000  1.81830000  3.36544000
   6.80585000 17.43373000 15.80013000
   0.01421000 19.02483000  9.49837000
   9.55133000 19.00687000  0.03532000
   0.01854000  9.64046000  0.03977000
   9.36771000 14.69132000  0.07018000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90159

 maximum and minimum number of plane-waves per node :      9023     9011

 maximum number of plane-waves:     90159
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   35   IZMAX=   34
   IXMIN=  -34   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 138
 NGY is ok and might be reduce to 142
 NGZ is ok and might be reduce to 138

 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   145889. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40986. kBytes
   fftplans  :      14051. kBytes
   grid      :      36633. kBytes
   one-center:        171. kBytes
   wavefun   :      24048. kBytes
 
     INWAV:  cpu time    2.1841: real time    2.1946
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 71   NGZ = 69
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 338031 points

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


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


 Maximum index for augmentation-charges          817 (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    0.0123: real time    0.0123


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


    POTLOK:  cpu time    0.2041: real time    0.2046
    SETDIJ:  cpu time    0.0134: real time    0.0135
    TRIAL :  cpu time    3.4997: real time    3.5196
    CORREC:  cpu time    1.1087: real time    1.1117
    CHARGE:  cpu time    0.2906: real time    0.2914
    --------------------------------------------
      LOOP:  cpu time    5.1237: real time    5.1481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1578865E+04  (-0.4370079E-08)
 number of electron     872.0000011 magnetization 
 augmentation part       42.9242389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.02530214
  Ewald energy   TEWEN  =     52167.50382516
  -Hartree energ DENC   =    -88066.62829091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2664.03385484
  PAW double counting   =     84244.30767685   -84174.92171341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10281.96768335
  atomic energy  EATOM  =     41328.78169706
  ---------------------------------------------------
  free energy    TOTEN  =     -1578.86533162 eV

  energy without entropy =    -1578.86533162  energy(sigma->0) =    -1578.86533162


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




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


    POTLOK:  cpu time    0.2007: real time    0.2019
    SETDIJ:  cpu time    0.0129: real time    0.0129
    TRIAL :  cpu time    3.3822: real time    3.3910
    CORREC:  cpu time    1.1092: real time    1.1121
    CHARGE:  cpu time    0.2888: real time    0.2896
    --------------------------------------------
      LOOP:  cpu time    4.9949: real time    5.0081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9167707E-09  (-0.3050478E-08)
 number of electron     872.0000011 magnetization 
 augmentation part       42.9242406 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.02530214
  Ewald energy   TEWEN  =     52167.50382516
  -Hartree energ DENC   =    -88066.62825133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2664.03385591
  PAW double counting   =     84244.31617284   -84174.93020667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10281.96772671
  atomic energy  EATOM  =     41328.78169706
  ---------------------------------------------------
  free energy    TOTEN  =     -1578.86533161 eV

  energy without entropy =    -1578.86533161  energy(sigma->0) =    -1578.86533161


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


  average scaling for gradient   1.0751


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0452  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9755       2 -53.9100       3 -53.9477       4 -44.2348       5 -44.1171
       6 -44.1524       7 -44.2218       8 -44.1003       9 -44.3882      10 -43.9153
      11 -44.1905      12 -44.0168      13 -44.0742      14 -44.1636      15 -91.8007
      16 -40.0037      17 -40.1015      18 -40.1508      19 -39.7314      20 -39.8293
      21 -40.1572      22 -40.0140      23 -40.0240      24 -39.9435      25 -40.0948
      26 -40.1406      27 -39.7702      28 -39.9121      29 -40.1024      30 -40.0336
      31 -40.0674      32 -40.0230      33 -39.9597      34 -40.1760      35 -39.7747
      36 -39.9701      37 -40.1577      38 -39.8666      39 -40.1216      40 -41.1268
      41 -56.9523      42 -57.0608      43 -57.1070      44 -56.6832      45 -56.8064
      46 -57.0979      47 -56.9528      48 -56.9788      49 -56.8852      50 -57.0432
      51 -57.0781      52 -56.7260      53 -56.8801      54 -57.0400      55 -56.9906
      56 -57.0216      57 -56.9565      58 -56.9694      59 -57.1179      60 -56.7134
      61 -56.9460      62 -57.0898      63 -56.8470      64 -57.0771      65 -58.5963
      66 -58.2048      67 -58.4052      68 -58.0766      69 -58.1482      70 -58.5098
      71 -58.1704      72 -58.5325      73 -58.4834      74 -58.2729      75 -58.5475
      76 -58.1875      77 -58.1978      78 -58.4630      79 -58.3392      80 -58.5841
      81 -58.5758      82 -58.1500      83 -58.4087      84 -58.0469      85 -58.1721
      86 -58.5182      87 -58.0985      88 -58.5447      89 -57.4181      90 -57.3966
      91 -57.4797      92 -57.1104      93 -57.2385      94 -57.4708      95 -57.2865
      96 -57.4384      97 -57.3031      98 -57.4230      99 -57.5043     100 -57.1331
     101 -57.2922     102 -57.4190     103 -57.3637     104 -57.4699     105 -57.3931
     106 -57.3381     107 -57.5035     108 -57.0887     109 -57.3154     110 -57.4815
     111 -57.2038     112 -57.4956     113 -73.5813     114 -73.1803     115 -73.3588
     116 -73.0776     117 -73.1245     118 -73.4714     119 -73.1827     120 -73.4895
     121 -73.9647     122 -73.2554     123 -73.5234     124 -73.7361     125 -73.1976
     126 -73.9149     127 -73.8505     128 -73.5839     129 -73.5770     130 -73.1234
     131 -73.3409     132 -73.0684     133 -73.1546     134 -73.4653     135 -73.1089
     136 -73.5025     137 -73.0969     138 -73.3390     139 -73.1596     140 -73.5873
     141 -73.4659     142 -73.1513     143 -73.4982     144 -73.1512     145 -73.4927
     146 -73.0864     147 -73.4728     148 -73.1581     149 -73.1119     150 -73.5759
     151 -73.0611     152 -73.3384     153 -73.4218     154 -73.2072     155 -73.6004
     156 -73.3144     157 -73.2086     158 -73.5417     159 -73.2581     160 -73.4474
     161 -72.4351     162 -72.0444     163 -72.2287     164 -71.9241     165 -71.9884
     166 -72.3505     167 -72.0185     168 -72.3550     169 -72.2951     170 -72.1232
     171 -72.3978     172 -72.0662     173 -72.0629     174 -72.2637     175 -72.2203
     176 -72.4411     177 -72.4189     178 -71.9908     179 -72.2241     180 -71.8999
     181 -72.0141     182 -72.3574     183 -71.9489     184 -72.3692     185 -71.9172
     186 -72.2359     187 -72.0513     188 -72.4300     189 -72.3458     190 -71.9769
     191 -72.3633     192 -72.0264     193 -72.3876     194 -71.9404     195 -72.3438
     196 -72.0138     197 -71.9788     198 -72.4263     199 -71.9010     200 -72.2241
     201 -72.3087     202 -72.0467     203 -72.4325     204 -72.1564     205 -72.0319
     206 -72.3811     207 -72.1173     208 -72.3467     209 -99.4762     210 -99.5144
     211 -99.4328     212 -77.2034
 
 
 
 E-fermi :  -2.7741     XC(G=0):  -3.8461     alpha+bet : -2.9094


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1678      2.00000
      2     -28.1584      2.00000
      3     -28.1420      2.00000
      4     -28.1418      2.00000
      5     -28.1310      2.00000
      6     -28.1132      2.00000
      7     -28.1015      2.00000
      8     -28.0928      2.00000
      9     -28.0776      2.00000
     10     -26.6711      2.00000
     11     -26.6230      2.00000
     12     -26.6092      2.00000
     13     -26.6027      2.00000
     14     -26.5865      2.00000
     15     -26.5694      2.00000
     16     -26.5516      2.00000
     17     -26.5503      2.00000
     18     -26.5303      2.00000
     19     -26.5104      2.00000
     20     -26.4801      2.00000
     21     -26.4534      2.00000
     22     -26.4159      2.00000
     23     -26.3440      2.00000
     24     -26.3337      2.00000
     25     -26.2722      2.00000
     26     -26.2617      2.00000
     27     -26.2334      2.00000
     28     -26.2038      2.00000
     29     -26.1744      2.00000
     30     -26.1417      2.00000
     31     -26.1336      2.00000
     32     -26.0983      2.00000
     33     -26.0889      2.00000
     34     -21.6848      2.00000
     35     -21.6394      2.00000
     36     -21.6240      2.00000
     37     -21.6111      2.00000
     38     -21.5967      2.00000
     39     -21.5450      2.00000
     40     -21.5407      2.00000
     41     -21.5346      2.00000
     42     -21.5220      2.00000
     43     -21.5151      2.00000
     44     -21.5115      2.00000
     45     -21.4164      2.00000
     46     -21.3900      2.00000
     47     -21.3515      2.00000
     48     -21.3379      2.00000
     49     -21.2710      2.00000
     50     -21.2666      2.00000
     51     -21.2308      2.00000
     52     -21.2243      2.00000
     53     -21.1854      2.00000
     54     -21.1579      2.00000
     55     -21.1453      2.00000
     56     -21.0962      2.00000
     57     -21.0948      2.00000
     58     -20.8653      2.00000
     59     -20.4056      2.00000
     60     -20.3737      2.00000
     61     -20.3618      2.00000
     62     -20.2895      2.00000
     63     -20.2511      2.00000
     64     -20.2440      2.00000
     65     -20.1475      2.00000
     66     -19.9869      2.00000
     67     -19.9732      2.00000
     68     -19.9452      2.00000
     69     -19.9100      2.00000
     70     -19.8911      2.00000
     71     -19.8203      2.00000
     72     -19.7928      2.00000
     73     -19.7885      2.00000
     74     -19.7383      2.00000
     75     -19.7142      2.00000
     76     -19.6935      2.00000
     77     -19.6544      2.00000
     78     -19.5866      2.00000
     79     -19.5664      2.00000
     80     -19.5122      2.00000
     81     -19.4680      2.00000
     82     -19.4148      2.00000
     83     -19.3458      2.00000
     84     -19.1899      2.00000
     85     -19.1572      2.00000
     86     -18.9960      2.00000
     87     -18.9730      2.00000
     88     -18.9456      2.00000
     89     -18.8763      2.00000
     90     -18.8551      2.00000
     91     -18.8262      2.00000
     92     -18.7350      2.00000
     93     -18.6257      2.00000
     94     -17.1424      2.00000
     95     -17.1244      2.00000
     96     -17.1161      2.00000
     97     -17.1118      2.00000
     98     -17.0596      2.00000
     99     -17.0502      2.00000
    100     -17.0393      2.00000
    101     -17.0048      2.00000
    102     -16.9953      2.00000
    103     -16.9550      2.00000
    104     -16.9249      2.00000
    105     -16.9108      2.00000
    106     -16.8931      2.00000
    107     -16.7975      2.00000
    108     -16.7391      2.00000
    109     -16.6937      2.00000
    110     -14.7735      2.00000
    111     -14.7575      2.00000
    112     -14.7306      2.00000
    113     -14.7161      2.00000
    114     -14.7086      2.00000
    115     -14.6931      2.00000
    116     -14.6696      2.00000
    117     -14.6616      2.00000
    118     -14.6144      2.00000
    119     -14.6049      2.00000
    120     -14.5996      2.00000
    121     -14.5965      2.00000
    122     -14.5285      2.00000
    123     -14.5024      2.00000
    124     -14.4300      2.00000
    125     -14.3794      2.00000
    126     -14.3729      2.00000
    127     -14.3560      2.00000
    128     -14.3481      2.00000
    129     -14.3260      2.00000
    130     -14.2636      2.00000
    131     -14.2313      2.00000
    132     -14.1858      2.00000
    133     -14.1438      2.00000
    134     -14.1081      2.00000
    135     -14.0830      2.00000
    136     -14.0609      2.00000
    137     -14.0429      2.00000
    138     -13.9868      2.00000
    139     -13.9556      2.00000
    140     -13.9028      2.00000
    141     -13.8414      2.00000
    142     -13.8196      2.00000
    143     -13.7697      2.00000
    144     -13.7510      2.00000
    145     -13.7272      2.00000
    146     -13.7125      2.00000
    147     -13.7053      2.00000
    148     -13.6749      2.00000
    149     -13.6606      2.00000
    150     -13.6420      2.00000
    151     -13.6002      2.00000
    152     -13.5857      2.00000
    153     -13.5621      2.00000
    154     -13.5285      2.00000
    155     -13.5023      2.00000
    156     -13.4323      2.00000
    157     -13.3934      2.00000
    158     -12.6588      2.00000
    159     -12.6370      2.00000
    160     -12.5815      2.00000
    161     -12.5487      2.00000
    162     -12.5445      2.00000
    163     -12.5266      2.00000
    164     -12.5108      2.00000
    165     -12.4995      2.00000
    166     -12.4760      2.00000
    167     -12.4310      2.00000
    168     -12.4249      2.00000
    169     -12.3907      2.00000
    170     -12.3721      2.00000
    171     -12.3202      2.00000
    172     -12.2593      2.00000
    173     -12.1957      2.00000
    174     -11.7808      2.00000
    175     -11.6345      2.00000
    176     -11.6072      2.00000
    177     -11.5827      2.00000
    178     -11.4706      2.00000
    179     -11.4453      2.00000
    180     -11.3955      2.00000
    181     -11.2691      2.00000
    182     -10.7424      2.00000
    183     -10.6858      2.00000
    184     -10.6119      2.00000
    185     -10.5962      2.00000
    186     -10.5767      2.00000
    187     -10.5583      2.00000
    188     -10.5527      2.00000
    189     -10.5443      2.00000
    190     -10.4777      2.00000
    191     -10.4679      2.00000
    192     -10.4344      2.00000
    193     -10.4169      2.00000
    194     -10.4016      2.00000
    195     -10.3881      2.00000
    196     -10.3757      2.00000
    197     -10.3074      2.00000
    198     -10.2812      2.00000
    199     -10.2358      2.00000
    200     -10.2140      2.00000
    201     -10.1731      2.00000
    202     -10.1050      2.00000
    203     -10.0780      2.00000
    204     -10.0543      2.00000
    205     -10.0328      2.00000
    206     -10.0109      2.00000
    207      -9.9734      2.00000
    208      -9.9501      2.00000
    209      -9.9363      2.00000
    210      -9.9220      2.00000
    211      -9.9170      2.00000
    212      -9.9114      2.00000
    213      -9.8877      2.00000
    214      -9.8742      2.00000
    215      -9.8695      2.00000
    216      -9.8635      2.00000
    217      -9.8522      2.00000
    218      -9.8202      2.00000
    219      -9.8100      2.00000
    220      -9.7993      2.00000
    221      -9.7858      2.00000
    222      -9.7541      2.00000
    223      -9.7223      2.00000
    224      -9.7142      2.00000
    225      -9.7052      2.00000
    226      -9.6925      2.00000
    227      -9.6721      2.00000
    228      -9.6078      2.00000
    229      -9.5680      2.00000
    230      -9.4638      2.00000
    231      -9.3619      2.00000
    232      -9.3462      2.00000
    233      -9.3203      2.00000
    234      -9.3119      2.00000
    235      -9.2904      2.00000
    236      -9.2602      2.00000
    237      -9.2402      2.00000
    238      -9.2209      2.00000
    239      -9.1728      2.00000
    240      -9.1404      2.00000
    241      -9.0174      2.00000
    242      -8.7156      2.00000
    243      -8.6806      2.00000
    244      -8.6321      2.00000
    245      -8.6010      2.00000
    246      -8.5599      2.00000
    247      -8.5511      2.00000
    248      -8.4734      2.00000
    249      -8.4516      2.00000
    250      -8.4153      2.00000
    251      -8.3216      2.00000
    252      -8.3160      2.00000
    253      -8.2170      2.00000
    254      -8.2054      2.00000
    255      -8.1132      2.00000
    256      -8.0875      2.00000
    257      -8.0597      2.00000
    258      -8.0389      2.00000
    259      -8.0115      2.00000
    260      -7.9759      2.00000
    261      -7.9701      2.00000
    262      -7.9531      2.00000
    263      -7.9339      2.00000
    264      -7.9253      2.00000
    265      -7.8954      2.00000
    266      -7.8823      2.00000
    267      -7.8583      2.00000
    268      -7.8218      2.00000
    269      -7.7894      2.00000
    270      -7.7741      2.00000
    271      -7.7678      2.00000
    272      -7.7284      2.00000
    273      -7.6657      2.00000
    274      -7.6410      2.00000
    275      -7.6246      2.00000
    276      -7.6131      2.00000
    277      -7.5987      2.00000
    278      -7.5719      2.00000
    279      -7.5217      2.00000
    280      -7.4696      2.00000
    281      -7.3876      2.00000
    282      -7.3242      2.00000
    283      -7.3218      2.00000
    284      -7.2932      2.00000
    285      -7.2825      2.00000
    286      -7.2638      2.00000
    287      -7.1941      2.00000
    288      -7.1855      2.00000
    289      -7.1152      2.00000
    290      -7.1112      2.00000
    291      -7.0850      2.00000
    292      -7.0828      2.00000
    293      -7.0473      2.00000
    294      -6.9866      2.00000
    295      -6.9744      2.00000
    296      -6.9563      2.00000
    297      -6.9289      2.00000
    298      -6.9049      2.00000
    299      -6.8899      2.00000
    300      -6.8583      2.00000
    301      -6.8482      2.00000
    302      -6.8029      2.00000
    303      -6.7949      2.00000
    304      -6.7783      2.00000
    305      -6.7653      2.00000
    306      -6.7532      2.00000
    307      -6.7357      2.00000
    308      -6.7063      2.00000
    309      -6.6784      2.00000
    310      -6.6574      2.00000
    311      -6.6223      2.00000
    312      -6.6115      2.00000
    313      -6.5686      2.00000
    314      -6.5493      2.00000
    315      -6.5401      2.00000
    316      -6.4946      2.00000
    317      -6.4866      2.00000
    318      -6.4803      2.00000
    319      -6.4618      2.00000
    320      -6.4554      2.00000
    321      -6.4051      2.00000
    322      -6.3987      2.00000
    323      -6.3910      2.00000
    324      -6.3791      2.00000
    325      -6.3499      2.00000
    326      -6.3214      2.00000
    327      -6.2943      2.00000
    328      -6.2748      2.00000
    329      -6.2707      2.00000
    330      -6.2501      2.00000
    331      -6.2335      2.00000
    332      -6.2243      2.00000
    333      -6.2119      2.00000
    334      -6.1963      2.00000
    335      -6.1936      2.00000
    336      -6.1835      2.00000
    337      -6.1717      2.00000
    338      -6.1603      2.00000
    339      -6.1559      2.00000
    340      -6.1086      2.00000
    341      -6.0580      2.00000
    342      -6.0492      2.00000
    343      -6.0273      2.00000
    344      -5.9669      2.00000
    345      -5.9636      2.00000
    346      -5.9556      2.00000
    347      -5.9481      2.00000
    348      -5.9357      2.00000
    349      -5.9095      2.00000
    350      -5.9029      2.00000
    351      -5.8968      2.00000
    352      -5.8829      2.00000
    353      -5.8741      2.00000
    354      -5.8600      2.00000
    355      -5.8542      2.00000
    356      -5.7875      2.00000
    357      -5.7785      2.00000
    358      -5.7702      2.00000
    359      -5.7690      2.00000
    360      -5.7581      2.00000
    361      -5.7240      2.00000
    362      -5.6439      2.00000
    363      -5.6412      2.00000
    364      -5.6172      2.00000
    365      -5.6159      2.00000
    366      -5.5434      2.00000
    367      -5.5392      2.00000
    368      -5.5158      2.00000
    369      -5.5075      2.00000
    370      -5.4947      2.00000
    371      -5.4494      2.00000
    372      -5.3976      2.00000
    373      -5.3746      2.00000
    374      -5.3617      2.00000
    375      -5.3555      2.00000
    376      -5.3403      2.00000
    377      -5.3317      2.00000
    378      -5.3166      2.00000
    379      -5.2931      2.00000
    380      -5.2551      2.00000
    381      -5.2453      2.00000
    382      -5.1930      2.00000
    383      -5.1815      2.00000
    384      -5.1737      2.00000
    385      -5.1554      2.00000
    386      -5.1410      2.00000
    387      -5.0964      2.00000
    388      -5.0918      2.00000
    389      -5.0808      2.00000
    390      -5.0737      2.00000
    391      -5.0649      2.00000
    392      -5.0539      2.00000
    393      -5.0262      2.00000
    394      -5.0067      2.00000
    395      -4.9887      2.00000
    396      -4.9810      2.00000
    397      -4.9712      2.00000
    398      -4.9539      2.00000
    399      -4.9500      2.00000
    400      -4.9450      2.00000
    401      -4.9128      2.00000
    402      -4.8784      2.00000
    403      -4.8697      2.00000
    404      -4.8541      2.00000
    405      -4.8443      2.00000
    406      -4.8350      2.00000
    407      -4.8136      2.00000
    408      -4.8128      2.00000
    409      -4.7714      2.00000
    410      -4.7534      2.00000
    411      -4.7480      2.00000
    412      -4.7292      2.00000
    413      -4.6948      2.00000
    414      -4.6450      2.00000
    415      -4.5862      2.00000
    416      -4.5681      2.00000
    417      -4.5365      2.00000
    418      -4.2826      2.00000
    419      -4.1382      2.00000
    420      -4.1306      2.00000
    421      -4.0898      2.00000
    422      -4.0589      2.00000
    423      -4.0237      2.00000
    424      -3.9731      2.00000
    425      -3.9643      2.00000
    426      -3.9340      2.00000
    427      -3.9292      2.00000
    428      -3.8977      2.00000
    429      -3.8642      2.00000
    430      -3.8197      2.00000
    431      -3.7705      2.00000
    432      -3.7491      2.00000
    433      -3.7329      2.00000
    434      -3.6440      2.00000
    435      -3.5953      2.00000
    436      -2.8795      2.00000
    437      -1.8056      0.00000
    438      -1.4874      0.00000
    439      -0.6237      0.00000
    440      -0.6185      0.00000
    441      -0.5372      0.00000
    442      -0.4376      0.00000
    443      -0.4182      0.00000
    444      -0.3910      0.00000
    445      -0.3642      0.00000
    446      -0.3505      0.00000
    447      -0.3023      0.00000
    448      -0.2454      0.00000
    449      -0.2395      0.00000
    450      -0.2336      0.00000
    451      -0.2296      0.00000
    452      -0.1923      0.00000
    453      -0.1595      0.00000
    454      -0.1484      0.00000
    455      -0.1055      0.00000
    456      -0.0780      0.00000
    457      -0.0698      0.00000
    458      -0.0220      0.00000
    459      -0.0195      0.00000
    460       0.0017      0.00000
    461       0.0187      0.00000
    462       0.0442      0.00000
    463       0.0556      0.00000
    464       0.0672      0.00000
    465       0.0807      0.00000
    466       0.1468      0.00000
    467       0.1875      0.00000
    468       0.2016      0.00000
    469       0.2322      0.00000
    470       0.2756      0.00000
    471       0.3268      0.00000
    472       0.3480      0.00000
    473       0.4507      0.00000
    474       0.4573      0.00000
    475       0.4872      0.00000
    476       0.5335      0.00000
    477       0.5624      0.00000
    478       0.5957      0.00000
    479       0.6873      0.00000
    480       0.7582      0.00000
    481       0.7915      0.00000
    482       0.8842      0.00000
    483       1.0207      0.00000
    484       1.0555      0.00000
    485       1.0749      0.00000
    486       1.1796      0.00000
    487       1.2077      0.00000
    488       1.2201      0.00000
    489       1.2698      0.00000
    490       1.3233      0.00000
    491       1.3508      0.00000
    492       1.4114      0.00000
    493       1.4251      0.00000
    494       1.4351      0.00000
    495       1.4599      0.00000
    496       1.4765      0.00000
    497       1.4987      0.00000
    498       1.5125      0.00000
    499       1.6322      0.00000
    500       1.6728      0.00000
    501       1.8782      0.00000
    502       1.9367      0.00000
    503       1.9418      0.00000
    504       1.9795      0.00000
    505       2.1066      0.00000
    506       2.1797      0.00000
    507       2.2901      0.00000
    508       2.3490      0.00000
    509       2.3700      0.00000
    510       2.3863      0.00000
    511       2.4148      0.00000
    512       2.4358      0.00000
    513       2.4598      0.00000
    514       2.4842      0.00000
    515       2.4950      0.00000
    516       2.5132      0.00000
    517       2.5439      0.00000
    518       2.6071      0.00000
    519       2.6596      0.00000
    520       2.7136      0.00000
    521       2.7464      0.00000
    522       2.8207      0.00000
    523       2.8387      0.00000
    524       2.8540      0.00000
    525       2.8956      0.00000
    526       2.9682      0.00000
    527       2.9782      0.00000
    528       2.9998      0.00000
    529       3.0184      0.00000
    530       3.0295      0.00000
    531       3.0561      0.00000
    532       3.0614      0.00000
    533       3.0721      0.00000
    534       3.0913      0.00000
    535       3.1086      0.00000
    536       3.1340      0.00000
    537       3.1436      0.00000
    538       3.1530      0.00000
    539       3.1559      0.00000
    540       3.1651      0.00000
    541       3.1918      0.00000
    542       3.2198      0.00000
    543       3.2208      0.00000
    544       3.2453      0.00000
    545       3.2542      0.00000
    546       3.2844      0.00000
    547       3.3089      0.00000
    548       3.3269      0.00000
    549       3.3575      0.00000
    550       3.3673      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
 
 pseudopotential strength for first ion, spin component:           1
-30.505   0.001  -0.004   5.068  -0.000   0.001   0.006   0.018
  0.001 -30.508   0.001  -0.000   5.069  -0.000  -0.020  -0.064
 -0.004   0.001 -30.508   0.001  -0.000   5.069   0.003   0.011
  5.068  -0.000   0.001   5.671  -0.000  -0.000  -0.000   0.000
 -0.000   5.069  -0.000  -0.000   5.671   0.000   0.002   0.000
  0.001  -0.000   5.069  -0.000   0.000   5.671  -0.000   0.000
  0.006  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.018  -0.064   0.011   0.000   0.000   0.000   7.112  35.166
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.000  -0.018   0.006
  0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.065  -0.022
  0.000  -0.000   2.000   0.000  -0.000  -0.005  -0.011   0.004
 -0.005  -0.000   0.000   0.008  -0.000  -0.000  -0.009   0.000
 -0.000  -0.005  -0.000  -0.000   0.012  -0.000   0.045  -0.000
  0.000  -0.000  -0.005  -0.000  -0.000   0.007  -0.006   0.000
 -0.018   0.065  -0.011  -0.009   0.045  -0.006   0.223  -0.001
  0.006  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.963   0.000   5.988
  2        0.025   5.963   0.000   5.988
  3        0.025   5.963   0.000   5.988
  4        0.141   0.145   0.051   0.337
  5        0.142   0.147   0.052   0.341
  6        0.147   0.154   0.056   0.357
  7        0.141   0.144   0.051   0.336
  8        0.142   0.147   0.052   0.341
  9        0.137   0.138   0.048   0.323
 10        0.148   0.158   0.057   0.363
 11        0.142   0.148   0.052   0.342
 12        0.144   0.150   0.054   0.347
 13        0.145   0.155   0.056   0.356
 14        0.143   0.152   0.055   0.350
 15        0.433   0.631   7.312   8.377
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 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   0.686
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.638   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        0.635   0.048   0.000   0.683
 34        0.637   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.685
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.637   0.048   0.000   0.685
 40        0.617   0.117   0.000   0.734
 41        0.870   1.771   0.000   2.641
 42        0.869   1.770   0.000   2.640
 43        0.869   1.770   0.000   2.639
 44        0.870   1.771   0.000   2.641
 45        0.870   1.770   0.000   2.641
 46        0.869   1.771   0.000   2.640
 47        0.869   1.771   0.000   2.640
 48        0.870   1.771   0.000   2.641
 49        0.867   1.765   0.000   2.632
 50        0.871   1.775   0.000   2.646
 51        0.872   1.777   0.000   2.648
 52        0.868   1.766   0.000   2.633
 53        0.872   1.775   0.000   2.647
 54        0.868   1.767   0.000   2.634
 55        0.868   1.766   0.000   2.634
 56        0.872   1.776   0.000   2.648
 57        0.869   1.771   0.000   2.640
 58        0.869   1.769   0.000   2.638
 59        0.869   1.771   0.000   2.640
 60        0.869   1.770   0.000   2.639
 61        0.869   1.769   0.000   2.638
 62        0.869   1.772   0.000   2.641
 63        0.869   1.768   0.000   2.637
 64        0.869   1.770   0.000   2.639
 65        0.874   1.761   0.000   2.635
 66        0.875   1.780   0.000   2.655
 67        0.875   1.777   0.000   2.652
 68        0.872   1.766   0.000   2.639
 69        0.872   1.767   0.000   2.640
 70        0.876   1.773   0.000   2.649
 71        0.875   1.777   0.000   2.652
 72        0.874   1.764   0.000   2.637
 73        0.872   1.761   0.000   2.632
 74        0.875   1.778   0.000   2.653
 75        0.876   1.774   0.000   2.650
 76        0.870   1.766   0.000   2.636
 77        0.875   1.777   0.000   2.652
 78        0.872   1.766   0.000   2.638
 79        0.870   1.768   0.000   2.639
 80        0.876   1.773   0.000   2.649
 81        0.875   1.765   0.000   2.640
 82        0.874   1.776   0.000   2.649
 83        0.874   1.773   0.000   2.647
 84        0.874   1.771   0.000   2.645
 85        0.874   1.774   0.000   2.648
 86        0.875   1.770   0.000   2.645
 87        0.874   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.860   1.783   0.000   2.643
 90        0.864   1.790   0.000   2.654
 91        0.863   1.791   0.000   2.654
 92        0.860   1.781   0.000   2.641
 93        0.860   1.780   0.000   2.640
 94        0.863   1.791   0.000   2.654
 95        0.863   1.790   0.000   2.653
 96        0.860   1.783   0.000   2.643
 97        0.859   1.780   0.000   2.639
 98        0.864   1.789   0.000   2.653
 99        0.863   1.792   0.000   2.656
100        0.860   1.780   0.000   2.640
101        0.863   1.790   0.000   2.654
102        0.860   1.781   0.000   2.641
103        0.860   1.780   0.000   2.640
104        0.863   1.794   0.000   2.657
105        0.861   1.787   0.000   2.647
106        0.862   1.784   0.000   2.647
107        0.862   1.784   0.000   2.646
108        0.862   1.785   0.000   2.647
109        0.862   1.785   0.000   2.647
110        0.862   1.787   0.000   2.648
111        0.862   1.784   0.000   2.646
112        0.861   1.786   0.000   2.647
113        1.266   2.572   0.000   3.839
114        1.264   2.584   0.000   3.848
115        1.266   2.579   0.000   3.845
116        1.263   2.582   0.000   3.845
117        1.263   2.580   0.000   3.843
118        1.265   2.574   0.000   3.839
119        1.262   2.585   0.000   3.847
120        1.267   2.573   0.000   3.840
121        1.254   2.572   0.000   3.826
122        1.263   2.589   0.000   3.853
123        1.266   2.583   0.000   3.848
124        1.250   2.579   0.000   3.829
125        1.264   2.591   0.000   3.854
126        1.254   2.574   0.000   3.827
127        1.250   2.580   0.000   3.830
128        1.267   2.583   0.000   3.850
129        1.267   2.572   0.000   3.838
130        1.263   2.582   0.000   3.845
131        1.266   2.577   0.000   3.843
132        1.263   2.584   0.000   3.847
133        1.264   2.582   0.000   3.845
134        1.265   2.573   0.000   3.838
135        1.262   2.583   0.000   3.845
136        1.268   2.575   0.000   3.842
137        1.262   2.580   0.000   3.842
138        1.267   2.585   0.000   3.852
139        1.265   2.590   0.000   3.854
140        1.265   2.567   0.000   3.833
141        1.268   2.584   0.000   3.852
142        1.262   2.578   0.000   3.840
143        1.264   2.569   0.000   3.833
144        1.265   2.589   0.000   3.854
145        1.265   2.575   0.000   3.840
146        1.264   2.584   0.000   3.848
147        1.268   2.577   0.000   3.845
148        1.263   2.585   0.000   3.847
149        1.264   2.584   0.000   3.848
150        1.266   2.576   0.000   3.842
151        1.263   2.586   0.000   3.849
152        1.266   2.579   0.000   3.845
153        1.267   2.579   0.000   3.846
154        1.263   2.585   0.000   3.849
155        1.266   2.580   0.000   3.847
156        1.264   2.589   0.000   3.853
157        1.263   2.588   0.000   3.851
158        1.267   2.583   0.000   3.850
159        1.264   2.585   0.000   3.849
160        1.266   2.578   0.000   3.843
161        1.280   2.560   0.000   3.840
162        1.279   2.567   0.000   3.846
163        1.279   2.566   0.000   3.844
164        1.278   2.564   0.000   3.842
165        1.278   2.565   0.000   3.843
166        1.279   2.561   0.000   3.840
167        1.279   2.565   0.000   3.844
168        1.280   2.562   0.000   3.842
169        1.280   2.556   0.000   3.837
170        1.279   2.568   0.000   3.847
171        1.280   2.565   0.000   3.844
172        1.276   2.567   0.000   3.844
173        1.279   2.569   0.000   3.848
174        1.280   2.559   0.000   3.839
175        1.275   2.570   0.000   3.845
176        1.280   2.565   0.000   3.845
177        1.280   2.560   0.000   3.840
178        1.278   2.566   0.000   3.844
179        1.279   2.565   0.000   3.844
180        1.279   2.565   0.000   3.843
181        1.279   2.567   0.000   3.845
182        1.279   2.561   0.000   3.840
183        1.278   2.564   0.000   3.843
184        1.280   2.563   0.000   3.843
185        1.278   2.563   0.000   3.842
186        1.279   2.569   0.000   3.848
187        1.279   2.570   0.000   3.849
188        1.280   2.557   0.000   3.837
189        1.281   2.568   0.000   3.848
190        1.278   2.563   0.000   3.841
191        1.279   2.559   0.000   3.837
192        1.279   2.570   0.000   3.849
193        1.279   2.562   0.000   3.841
194        1.279   2.568   0.000   3.847
195        1.280   2.565   0.000   3.846
196        1.279   2.566   0.000   3.845
197        1.279   2.567   0.000   3.846
198        1.280   2.561   0.000   3.841
199        1.279   2.566   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.279   2.566   0.000   3.845
203        1.280   2.563   0.000   3.843
204        1.279   2.571   0.000   3.850
205        1.279   2.569   0.000   3.848
206        1.280   2.565   0.000   3.846
207        1.279   2.568   0.000   3.847
208        1.279   2.563   0.000   3.842
209        1.591   3.626   0.000   5.216
210        1.593   3.609   0.000   5.202
211        1.591   3.626   0.000   5.217
212        1.580   3.446   0.000   5.026
------------------------------------------------
tot      208.913 410.563   7.897 627.373
 
    FORLOC:  cpu time    0.1988: real time    0.1995
    FORNL :  cpu time    5.1014: real time    5.1145
    STRESS:  cpu time    6.0338: real time    6.0495
    FORCOR:  cpu time    0.3780: real time    0.3790
    OFIELD:  cpu time    0.0012: real time    0.0012

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

         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)  -14.50730

 E6    (eV) :    -9.9116
 E8    (eV) :    -4.5957
 % E8        : 31.68
    FORVDW:  cpu time    1.4832: real time    1.4872

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   540.02530   540.02530   540.02530
  Ewald   20160.52097 17549.81789 14456.85568  -503.29517   380.38645   189.02074
  Hartree 32206.23920 29283.96282 26576.42620  -379.38427   252.79882   114.03967
  E(xc)   -3548.78843 -3547.76378 -3549.00637    -0.45197     0.68869     0.40881
  Local  -63346.92763-57793.33446-52035.64003   869.72120  -623.86667  -293.89973
  n-local -1246.92781 -1246.24981 -1246.13678     0.90861    -2.48263    -1.49102
  augment   290.16193   292.50644   291.39881     0.45298     0.30629    -0.31203
  Kinetic 14951.57363 14927.64081 14971.92663    11.53359    -7.89466    -8.12604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.81695    -6.84235    -6.85343    -0.01043     0.02102    -0.00008
  -------------------------------------------------------------------------------------
  Total      -0.93978    -0.23715    -1.00399    -0.52546    -0.04267    -0.35970
  in kB      -0.22484    -0.05674    -0.24020    -0.12572    -0.01021    -0.08606
  external pressure =       -0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6696.66
      direct lattice vectors                 reciprocal lattice vectors
    18.741200000  0.000000000  0.000000000     0.053358376 -0.000006798 -0.000026818
     0.002430837 19.078999845  0.000000000     0.000000000  0.052413649 -0.000021128
     0.009414021  0.007549630 18.728596112     0.000000000  0.000000000  0.053394285

  length of vectors
    18.741200000 19.079000000 18.728600000     0.053358383  0.052413653  0.053394285


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.175E+02 -.206E+02 0.307E+03   0.167E+02 0.193E+02 -.303E+03   0.816E+00 0.135E+01 -.487E+01
   0.379E+03 -.689E+02 -.913E+01   -.374E+03 0.690E+02 0.784E+01   -.487E+01 -.993E-02 0.128E+01
   -.244E+02 0.313E+03 -.157E+02   0.231E+02 -.308E+03 0.149E+02   0.128E+01 -.492E+01 0.823E+00
   0.112E+03 -.135E+01 -.148E+02   -.111E+03 0.122E+01 0.153E+02   -.153E+01 0.152E+00 -.642E+00
   -.110E+03 0.695E+00 -.134E+02   0.108E+03 -.706E+00 0.136E+02   0.147E+01 0.984E-02 -.263E+00
   -.148E+02 -.125E+03 -.194E+01   0.152E+02 0.124E+03 0.189E+01   -.465E+00 0.151E+01 0.674E-01
   -.241E+01 -.142E+02 0.116E+03   0.236E+01 0.148E+02 -.115E+03   0.603E-01 -.658E+00 -.156E+01
   -.155E+01 -.118E+02 -.114E+03   0.160E+01 0.120E+02 0.113E+03   -.515E-01 -.252E+00 0.147E+01
   -.241E+01 0.115E+03 -.151E+02   0.238E+01 -.114E+03 0.158E+02   0.460E-01 -.164E+01 -.760E+00
   -.422E+00 -.109E+03 -.132E+02   0.448E+00 0.107E+03 0.134E+02   -.294E-01 0.152E+01 -.209E+00
   0.111E+03 -.997E+01 -.242E+01   -.110E+03 0.106E+02 0.233E+01   -.162E+01 -.778E+00 0.101E+00
   -.109E+03 -.839E+01 -.182E+01   0.108E+03 0.865E+01 0.182E+01   0.155E+01 -.303E+00 -.504E-02
   -.145E+02 -.211E+02 -.135E+03   0.146E+02 0.211E+02 0.134E+03   -.198E+00 0.631E-01 0.191E+01
   -.151E+02 -.190E+02 0.138E+03   0.155E+02 0.189E+02 -.136E+03   -.536E+00 0.261E-01 -.198E+01
   -.508E+02 0.243E+03 0.253E+01   0.508E+02 -.249E+03 -.256E+01   -.112E+00 0.645E+01 0.698E-02
   -.428E+02 0.487E+02 -.478E+02   0.477E+02 -.510E+02 0.502E+02   -.491E+01 0.237E+01 -.243E+01
   0.427E+02 -.464E+02 0.502E+02   -.476E+02 0.488E+02 -.526E+02   0.491E+01 -.236E+01 0.242E+01
   0.414E+02 -.486E+02 -.491E+02   -.463E+02 0.510E+02 0.515E+02   0.486E+01 -.242E+01 -.245E+01
   -.435E+02 0.463E+02 0.485E+02   0.484E+02 -.487E+02 -.510E+02   -.485E+01 0.241E+01 0.251E+01
   0.431E+02 0.480E+02 0.503E+02   -.479E+02 -.504E+02 -.529E+02   0.480E+01 0.246E+01 0.258E+01
   -.423E+02 -.463E+02 -.471E+02   0.473E+02 0.487E+02 0.494E+02   -.495E+01 -.230E+01 -.238E+01
   -.422E+02 -.459E+02 0.499E+02   0.471E+02 0.482E+02 -.523E+02   -.492E+01 -.233E+01 0.243E+01
   0.417E+02 0.502E+02 -.492E+02   -.465E+02 -.527E+02 0.518E+02   0.479E+01 0.248E+01 -.256E+01
   -.391E+02 -.438E+02 0.506E+02   0.414E+02 0.488E+02 -.528E+02   -.229E+01 -.502E+01 0.219E+01
   0.469E+02 0.406E+02 -.468E+02   -.494E+02 -.455E+02 0.491E+02   0.245E+01 0.492E+01 -.233E+01
   -.456E+02 0.398E+02 -.488E+02   0.480E+02 -.447E+02 0.512E+02   -.241E+01 0.492E+01 -.239E+01
   0.402E+02 -.445E+02 0.488E+02   -.426E+02 0.494E+02 -.511E+02   0.241E+01 -.493E+01 0.230E+01
   0.450E+02 0.422E+02 0.478E+02   -.474E+02 -.472E+02 -.502E+02   0.242E+01 0.494E+01 0.237E+01
   -.403E+02 -.433E+02 -.486E+02   0.426E+02 0.483E+02 0.508E+02   -.233E+01 -.501E+01 -.220E+01
   0.433E+02 -.430E+02 -.488E+02   -.457E+02 0.480E+02 0.511E+02   0.243E+01 -.496E+01 -.224E+01
   -.446E+02 0.402E+02 0.510E+02   0.470E+02 -.451E+02 -.534E+02   -.241E+01 0.491E+01 0.243E+01
   0.483E+02 -.473E+02 -.405E+02   -.507E+02 0.497E+02 0.454E+02   0.240E+01 -.240E+01 -.489E+01
   -.384E+02 0.537E+02 0.368E+02   0.409E+02 -.563E+02 -.416E+02   -.245E+01 0.261E+01 0.478E+01
   -.476E+02 -.498E+02 0.396E+02   0.500E+02 0.523E+02 -.445E+02   -.243E+01 -.247E+01 0.484E+01
   0.373E+02 0.498E+02 -.381E+02   -.396E+02 -.523E+02 0.430E+02   0.233E+01 0.248E+01 -.488E+01
   0.394E+02 0.518E+02 0.379E+02   -.418E+02 -.543E+02 -.428E+02   0.237E+01 0.255E+01 0.484E+01
   -.464E+02 -.484E+02 -.402E+02   0.488E+02 0.508E+02 0.451E+02   -.235E+01 -.237E+01 -.493E+01
   -.385E+02 0.530E+02 -.366E+02   0.409E+02 -.555E+02 0.415E+02   -.236E+01 0.254E+01 -.485E+01
   0.492E+02 -.485E+02 0.399E+02   -.517E+02 0.510E+02 -.447E+02   0.248E+01 -.250E+01 0.480E+01
   -.759E+02 0.126E+03 -.151E+02   0.835E+02 -.128E+03 0.163E+02   -.762E+01 0.234E+01 -.128E+01
   -.424E+02 0.122E+03 -.119E+03   0.444E+02 -.123E+03 0.120E+03   -.198E+01 0.108E+01 -.931E+00
   0.427E+02 -.117E+03 0.129E+03   -.447E+02 0.118E+03 -.130E+03   0.201E+01 -.927E+00 0.108E+01
   0.391E+02 -.122E+03 -.121E+03   -.411E+02 0.123E+03 0.122E+03   0.196E+01 -.103E+01 -.104E+01
   -.486E+02 0.112E+03 0.122E+03   0.506E+02 -.113E+03 -.123E+03   -.197E+01 0.971E+00 0.103E+01
   0.480E+02 0.119E+03 0.129E+03   -.500E+02 -.120E+03 -.130E+03   0.200E+01 0.101E+01 0.106E+01
   -.364E+02 -.117E+03 -.118E+03   0.384E+02 0.118E+03 0.118E+03   -.202E+01 -.950E+00 -.977E+00
   -.377E+02 -.114E+03 0.127E+03   0.397E+02 0.115E+03 -.128E+03   -.199E+01 -.857E+00 0.107E+01
   0.451E+02 0.124E+03 -.122E+03   -.470E+02 -.125E+03 0.123E+03   0.193E+01 0.112E+01 -.981E+00
   -.880E+02 -.392E+02 0.132E+03   0.889E+02 0.411E+02 -.133E+03   -.841E+00 -.191E+01 0.946E+00
   0.116E+03 0.319E+02 -.115E+03   -.117E+03 -.340E+02 0.116E+03   0.110E+01 0.203E+01 -.941E+00
   -.110E+03 0.268E+02 -.121E+03   0.111E+03 -.289E+02 0.122E+03   -.101E+01 0.205E+01 -.105E+01
   0.913E+02 -.444E+02 0.125E+03   -.922E+02 0.464E+02 -.126E+03   0.924E+00 -.197E+01 0.920E+00
   0.111E+03 0.364E+02 0.121E+03   -.112E+03 -.385E+02 -.122E+03   0.101E+01 0.213E+01 0.100E+01
   -.914E+02 -.373E+02 -.123E+03   0.924E+02 0.392E+02 0.124E+03   -.978E+00 -.193E+01 -.861E+00
   0.103E+03 -.354E+02 -.124E+03   -.104E+03 0.373E+02 0.125E+03   0.106E+01 -.199E+01 -.840E+00
   -.107E+03 0.281E+02 0.131E+03   0.108E+03 -.302E+02 -.132E+03   -.942E+00 0.209E+01 0.114E+01
   0.119E+03 -.117E+03 -.299E+02   -.120E+03 0.118E+03 0.318E+02   0.105E+01 -.896E+00 -.198E+01
   -.868E+02 0.132E+03 0.225E+02   0.878E+02 -.133E+03 -.246E+02   -.999E+00 0.121E+01 0.205E+01
   -.114E+03 -.126E+03 0.312E+02   0.115E+03 0.127E+03 -.332E+02   -.977E+00 -.110E+01 0.195E+01
   0.852E+02 0.119E+03 -.251E+02   -.862E+02 -.120E+03 0.270E+02   0.910E+00 0.101E+01 -.194E+01
   0.942E+02 0.128E+03 0.251E+02   -.951E+02 -.129E+03 -.271E+02   0.949E+00 0.107E+01 0.199E+01
   -.113E+03 -.123E+03 -.264E+02   0.113E+03 0.125E+03 0.284E+02   -.941E+00 -.102E+01 -.200E+01
   -.878E+02 0.131E+03 -.165E+02   0.887E+02 -.132E+03 0.186E+02   -.922E+00 0.115E+01 -.202E+01
   0.121E+03 -.120E+03 0.335E+02   -.122E+03 0.121E+03 -.354E+02   0.108E+01 -.994E+00 0.197E+01
   0.146E+03 0.149E+03 0.549E+02   -.148E+03 -.151E+03 -.577E+02   0.183E+01 0.178E+01 0.284E+01
   -.123E+03 -.135E+03 -.544E+02   0.124E+03 0.137E+03 0.568E+02   -.136E+01 -.147E+01 -.246E+01
   -.134E+03 -.145E+03 0.568E+02   0.135E+03 0.147E+03 -.594E+02   -.148E+01 -.157E+01 0.257E+01
   0.123E+03 0.125E+03 -.624E+02   -.124E+03 -.126E+03 0.652E+02   0.152E+01 0.145E+01 -.276E+01
   -.121E+03 0.128E+03 -.569E+02   0.122E+03 -.129E+03 0.596E+02   -.142E+01 0.138E+01 -.270E+01
   0.141E+03 -.145E+03 0.603E+02   -.142E+03 0.147E+03 -.629E+02   0.168E+01 -.176E+01 0.260E+01
   0.129E+03 -.132E+03 -.574E+02   -.130E+03 0.134E+03 0.600E+02   0.143E+01 -.149E+01 -.261E+01
   -.137E+03 0.141E+03 0.586E+02   0.138E+03 -.143E+03 -.613E+02   -.172E+01 0.163E+01 0.278E+01
   0.106E+03 0.151E+03 0.182E+03   -.109E+03 -.153E+03 -.184E+03   0.288E+01 0.198E+01 0.193E+01
   -.674E+02 -.142E+03 -.133E+03   0.699E+02 0.143E+03 0.134E+03   -.261E+01 -.141E+01 -.134E+01
   0.654E+02 -.159E+03 -.149E+03   -.680E+02 0.161E+03 0.151E+03   0.268E+01 -.172E+01 -.163E+01
   -.113E+03 0.130E+03 0.166E+03   0.116E+03 -.132E+03 -.167E+03   -.308E+01 0.164E+01 0.175E+01
   -.681E+02 -.141E+03 0.139E+03   0.707E+02 0.142E+03 -.141E+03   -.261E+01 -.152E+01 0.149E+01
   0.111E+03 0.144E+03 -.172E+03   -.114E+03 -.145E+03 0.174E+03   0.285E+01 0.174E+01 -.170E+01
   -.104E+03 0.139E+03 -.166E+03   0.107E+03 -.140E+03 0.167E+03   -.286E+01 0.168E+01 -.177E+01
   0.638E+02 -.163E+03 0.158E+03   -.665E+02 0.164E+03 -.160E+03   0.268E+01 -.187E+01 0.178E+01
   0.150E+03 0.576E+02 0.157E+03   -.152E+03 -.604E+02 -.159E+03   0.183E+01 0.284E+01 0.185E+01
   -.118E+03 -.537E+02 -.134E+03   0.120E+03 0.562E+02 0.135E+03   -.136E+01 -.259E+01 -.126E+01
   -.135E+03 0.593E+02 -.143E+03   0.137E+03 -.619E+02 0.144E+03   -.143E+01 0.262E+01 -.145E+01
   0.118E+03 -.625E+02 0.134E+03   -.120E+03 0.652E+02 -.136E+03   0.151E+01 -.278E+01 0.142E+01
   0.123E+03 -.556E+02 -.132E+03   -.125E+03 0.582E+02 0.133E+03   0.140E+01 -.266E+01 -.128E+01
   -.139E+03 0.595E+02 0.151E+03   0.140E+03 -.621E+02 -.153E+03   -.170E+01 0.262E+01 0.173E+01
   -.120E+03 -.542E+02 0.141E+03   0.121E+03 0.569E+02 -.142E+03   -.145E+01 -.269E+01 0.137E+01
   0.143E+03 0.606E+02 -.147E+03   -.145E+03 -.633E+02 0.149E+03   0.169E+01 0.266E+01 -.171E+01
   0.626E+02 0.687E+02 -.707E+02   -.635E+02 -.696E+02 0.692E+02   0.892E+00 0.864E+00 0.151E+01
   -.549E+02 -.707E+02 0.767E+02   0.554E+02 0.713E+02 -.757E+02   -.515E+00 -.632E+00 -.101E+01
   -.599E+02 -.754E+02 -.687E+02   0.605E+02 0.762E+02 0.675E+02   -.637E+00 -.758E+00 0.117E+01
   0.503E+02 0.557E+02 0.720E+02   -.510E+02 -.563E+02 -.708E+02   0.678E+00 0.640E+00 -.127E+01
   -.482E+02 0.597E+02 0.782E+02   0.488E+02 -.604E+02 -.770E+02   -.595E+00 0.625E+00 -.118E+01
   0.663E+02 -.713E+02 -.645E+02   -.671E+02 0.721E+02 0.633E+02   0.796E+00 -.833E+00 0.128E+01
   0.605E+02 -.655E+02 0.722E+02   -.611E+02 0.661E+02 -.711E+02   0.640E+00 -.639E+00 -.112E+01
   -.544E+02 0.667E+02 -.699E+02   0.552E+02 -.675E+02 0.686E+02   -.804E+00 0.823E+00 0.141E+01
   -.333E+02 0.729E+02 0.914E+02   0.319E+02 -.738E+02 -.923E+02   0.142E+01 0.923E+00 0.886E+00
   0.649E+02 -.717E+02 -.634E+02   -.638E+02 0.723E+02 0.639E+02   -.110E+01 -.616E+00 -.538E+00
   -.593E+02 -.809E+02 -.708E+02   0.580E+02 0.817E+02 0.715E+02   0.133E+01 -.852E+00 -.735E+00
   0.323E+02 0.609E+02 0.804E+02   -.309E+02 -.616E+02 -.811E+02   -.135E+01 0.707E+00 0.723E+00
   0.626E+02 -.692E+02 0.694E+02   -.614E+02 0.699E+02 -.700E+02   -.115E+01 -.647E+00 0.656E+00
   -.315E+02 0.716E+02 -.821E+02   0.303E+02 -.725E+02 0.828E+02   0.129E+01 0.837E+00 -.709E+00
   0.421E+02 0.707E+02 -.798E+02   -.409E+02 -.714E+02 0.804E+02   -.121E+01 0.737E+00 -.626E+00
   -.594E+02 -.814E+02 0.798E+02   0.580E+02 0.823E+02 -.807E+02   0.139E+01 -.888E+00 0.849E+00
   0.703E+02 -.656E+02 0.779E+02   -.712E+02 0.641E+02 -.788E+02   0.910E+00 0.152E+01 0.904E+00
   -.481E+02 0.762E+02 -.704E+02   0.487E+02 -.752E+02 0.709E+02   -.594E+00 -.107E+01 -.483E+00
   -.624E+02 -.701E+02 -.705E+02   0.630E+02 0.689E+02 0.711E+02   -.643E+00 0.119E+01 -.676E+00
   0.466E+02 0.656E+02 0.700E+02   -.473E+02 -.643E+02 -.706E+02   0.671E+00 -.128E+01 0.629E+00
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 -----------------------------------------------------------------------------------------------
   -.200E+02 -.171E+02 0.642E+01   -.131E-11 0.455E-12 0.123E-11   0.200E+02 0.171E+02 -.641E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.45981     18.62283      6.82180        -0.003134     -0.006133      0.001773
      6.86932      0.15981     18.54504         0.005457      0.010408     -0.002920
     18.38056      6.97637     18.41478        -0.002483      0.001825     -0.003713
     16.15960     19.04071      9.42301         0.000804     -0.002702      0.001019
      2.62070     19.06214      9.44411        -0.001846     -0.002228     -0.000114
      9.40057      2.59007      0.03926        -0.000662     -0.000701      0.001198
      0.02167      9.60605     16.17419         0.000745      0.002391      0.001607
      0.03351      9.59683      2.64387         0.001565      0.002574     -0.002039
      0.01730     16.46499      9.44637        -0.000462     -0.002395      0.000896
      0.01914      2.55220      9.42559         0.001244     -0.000084      0.000659
     16.18478      9.54857      0.03425        -0.001915     -0.001359     -0.000731
      2.61253      9.56721      0.05670         0.001096      0.001260     -0.000186
      9.41072      0.02067      2.55665        -0.000394     -0.002078      0.004972
      9.39374      0.00741     16.24593        -0.002041     -0.000455     -0.001194
      9.39824     16.51597      0.04272         0.004354     -0.014696     -0.002479
     16.65897     13.93670      5.04221        -0.004763     -0.005092      0.004451
      1.99876      5.14912     13.72539        -0.002636     -0.004783      0.003051
      1.95384      5.07590      5.04366         0.005717     -0.001872      0.001334
     16.65929     13.95477     13.74219         0.001236      0.002831      0.004786
      2.15556     13.91525     13.70111         0.000524     -0.002530     -0.003103
     16.84603      5.05339      5.02834         0.000548     -0.001260     -0.000252
     16.70141      5.16523     13.63671        -0.006242      0.002552     -0.003848
      2.05739     14.02956      5.01436        -0.006592      0.003007     -0.001461
      5.11086     17.05212     13.87028        -0.007157     -0.004213      0.000073
     13.75442      2.04365      5.02119         0.007256      0.001847     -0.001597
      4.99100      2.01451      5.00984        -0.001883      0.000392     -0.003624
     13.62912     17.02248     13.83190        -0.005206     -0.000112      0.005786
     13.63875      2.13152     13.66015         0.004730     -0.000058      0.003143
      5.02220     17.16160      4.85108         0.002709     -0.000957     -0.007671
     13.60715     16.98998      4.96296         0.001695     -0.002190      0.001281
      5.06301      2.11851     13.72124        -0.004584      0.003831     -0.001549
     13.65036      5.19346     16.69471         0.006999     -0.001381     -0.000168
      5.07295     13.97829      1.93204        -0.006563      0.008288      0.004997
      5.00492      5.09563      1.99076        -0.005956     -0.000394     -0.001945
     13.65965     13.92662     16.84175         0.006286      0.001643     -0.004391
     13.61051     13.85566      1.99470         0.002101      0.005521      0.004934
      5.03393      5.14436     16.79665        -0.002738     -0.000987     -0.003103
      5.13412     13.89616     16.82098        -0.000988      0.009786      0.000159
     13.73767      5.14829      2.03193         0.007731     -0.004559     -0.001290
     10.30082     14.42899      0.22754         0.001559      0.001430     -0.029810
     15.76340     14.36695      4.59571         0.004032     -0.003746     -0.000279
      2.89534      4.71461     14.16623        -0.008999     -0.001297      0.006437
      2.84320      4.63390      4.59536        -0.012642      0.005335     -0.003752
     15.77539     14.39544     14.20160         0.011607     -0.000035     -0.006155
      3.02827     14.36560     14.17240        -0.003209     -0.002328     -0.002034
     15.93785      4.63434      4.59650         0.004986      0.007128     -0.005368
     15.80227      4.73708     14.07839         0.003724      0.007472     -0.017064
      2.92983     14.48118      4.54383        -0.004544     -0.001208      0.004407
      4.68721     16.13132     14.27068         0.002611      0.013338      0.007100
     14.19975      2.94056      4.59255        -0.003115     -0.011263     -0.002917
      4.55189      2.91204      4.57655        -0.000657     -0.005298      0.007739
     14.07117     16.11989     14.25254        -0.008185      0.001947     -0.000072
     14.07942      3.02938     14.09128        -0.005748      0.001655     -0.003018
      4.59645     16.24242      4.44942         0.001523      0.008961      0.002981
     14.04803     16.08288      4.55084         0.000684      0.006337     -0.003108
      4.62156      3.01132     14.16184        -0.000027     -0.003189     -0.002139
     14.08763      4.75162     15.80007        -0.002418      0.011234      0.004702
      4.62629     14.45158      2.80662         0.005959     -0.004241     -0.007856
      4.55886      4.64462      2.87649        -0.000772      0.001473     -0.006763
     14.08804     14.37997     15.94830        -0.004651     -0.002697     -0.001301
     14.04575     14.32079      2.87897         0.000173     -0.001892     -0.007965
      4.60429      4.71221     15.89359        -0.001019     -0.004573      0.006579
      4.70276     14.35685     15.93240        -0.003233     -0.005758      0.007176
     14.19006      4.68735      2.90941         0.000437      0.000344      0.001458
     15.81907     16.15318      6.30882         0.000304     -0.004926      0.005180
      2.88941      2.94811     12.41714        -0.004161     -0.009312     -0.001235
      2.81983      2.84643      6.32343        -0.006384     -0.006123      0.000549
     15.81484     16.15734     12.46313         0.007516      0.003004      0.002993
      2.97231     16.14404     12.45091        -0.003953      0.001103      0.001247
     15.98370      2.82227      6.29118        -0.001446     -0.006105      0.001837
     15.81762      2.95663     12.34675         0.000904     -0.003696     -0.014703
      2.85926     16.28277      6.24106        -0.011343      0.006171      0.000749
      6.38315     16.18394     16.09059        -0.003888     -0.006551      0.001228
     12.41737      2.94490      2.89346        -0.001655     -0.007544     -0.003904
      6.29012      2.86046      2.84001         0.004200      0.000404     -0.006851
     12.32897     16.13531     16.02609        -0.003367      0.002580      0.006987
     12.35344      2.97294     15.84621        -0.004429     -0.005902      0.000898
      6.33719     16.25087      2.67600        -0.005966     -0.000381      0.002046
     12.30427     16.09915      2.78715         0.003726      0.002451     -0.002446
      6.33296      2.92956     15.92515         0.004308     -0.005264      0.001231
     15.85678      6.48899     15.83318         0.001612      0.006594     -0.003600
      2.91462     12.65439      2.87410        -0.006941      0.001935     -0.005147
      2.82515      6.41613      2.86777        -0.011373      0.004968     -0.003434
     15.84073     12.62007     15.92422         0.004599     -0.004815      0.003668
     15.80078     12.56266      2.90413        -0.001275     -0.004156      0.005355
      2.83019      6.43600     15.95377        -0.008485      0.004641     -0.000250
      2.98118     12.56843     15.87497        -0.000435      0.002965      0.004806
     15.98106      6.40264      2.86055         0.005899     -0.000732     -0.006523
     15.19305     15.52595      5.13969        -0.010100     -0.012401     -0.008051
      3.47969      3.57942     13.58998         0.006275      0.005023      0.011171
      3.41207      3.48064      5.15180         0.001675      0.017501     -0.011955
     15.20407     15.55082     13.65121        -0.007855     -0.002765      0.007503
      3.57824     15.54159     13.64377         0.015881     -0.007633      0.011062
     15.36105      3.48361      5.14980        -0.000730     -0.000500     -0.010787
     15.22088      3.59351     13.51483         0.007352      0.002281      0.006851
      3.47548     15.66325      5.06281         0.005871     -0.001951     -0.005385
      5.24753     15.54093     15.41780        -0.020614     -0.007983     -0.010918
     13.61358      3.54251      3.47422         0.020345      0.009127      0.003070
      5.12082      3.49193      3.43892        -0.010380     -0.000359      0.009233
     13.51090     15.53332     15.40094         0.011462     -0.013123     -0.007724
     13.51605      3.60501     15.23429         0.008651      0.000434     -0.003398
      5.17024     15.63717      3.31792        -0.004368     -0.010367      0.016219
     13.47560     15.48212      3.41596         0.024511     -0.000895      0.005399
      5.17934      3.57548     15.31236        -0.010542      0.005868     -0.006412
     15.23231      5.31665     15.21999         0.002233     -0.010735      0.004265
      3.50372     13.87558      3.41904         0.006722      0.021098      0.005901
      3.41817      5.21661      3.45721         0.005400     -0.012737      0.008693
     15.22076     13.81216     15.34759        -0.001563      0.009947     -0.001643
     15.18910     13.76345      3.46982        -0.012494      0.015807      0.007013
      3.45732      5.27785     15.32004         0.008942     -0.007960     -0.001935
      3.58709     13.77433     15.31209         0.015711      0.016220     -0.002449
     15.35353      5.23149      3.47127        -0.000065     -0.013520      0.004701
     16.21365     17.49183      7.91540         0.001722     -0.001099      0.004168
      2.54317      1.57739     10.84204        -0.004142     -0.003369      0.002161
      2.48271      1.48934      7.91676        -0.000834      0.000613      0.003027
     16.21098     17.47858     10.84965         0.001997      0.000779      0.002269
      2.58345     17.46462     10.83549        -0.000811      0.001135     -0.002229
     16.43417      1.38960      7.79419         0.001423     -0.004670      0.000312
     16.16433      1.60458     10.75349        -0.000269      0.003096     -0.001463
      2.51564     17.57223      7.89575         0.000878     -0.004269      0.002026
      8.00932     16.55020     17.39534         0.003940      0.003225     -0.004611
     10.77693      2.57136      1.61444        -0.001454     -0.000580     -0.001376
      7.85098      2.37938      1.49058        -0.003015     -0.009818     -0.002041
     10.73981     16.54489     17.35939        -0.001343      0.009334     -0.004677
     10.77607      2.54313     17.18638         0.005065     -0.004594      0.004776
      7.98925     16.58989      1.40209         0.003394      0.006886      0.003578
     10.72608     16.54675      1.45357        -0.003709      0.001411      0.002714
      7.88426      2.45658     17.28837         0.003694      0.001239     -0.003295
     17.20879      8.08659     16.21596        -0.002239      0.004268     -0.001943
      1.60722     11.01392      2.57724         0.001039     -0.000725     -0.003492
      1.53572      8.06584      2.52681         0.001722      0.002625      0.001576
     17.18677     11.01539     16.25614        -0.000765      0.001162      0.004290
     17.15088     10.96095      2.58110        -0.001392     -0.000463     -0.002542
      1.44048      7.97135     16.43307        -0.003605      0.000629      0.004016
      1.66450     10.93670     16.19076         0.000879     -0.002112      0.001755
     17.28632      8.04497      2.53540         0.002221     -0.001462      0.000139
     17.15126     16.50903     10.84881         0.002270      0.002944      0.003308
      1.51547      2.42600      7.93485         0.000269      0.003007      0.001045
      1.57034      2.50952     10.82684        -0.003268     -0.003882      0.002646
     17.19975     16.56015      7.88222        -0.000158     -0.002646      0.005534
     17.30150      2.41825      7.89760        -0.000424     -0.001451     -0.000580
      1.65780     16.48049     10.81552        -0.000377      0.001345     -0.002780
      1.48236     16.70219      7.81286        -0.003516     -0.000399      0.003745
     17.15833      2.51550     10.77232        -0.001218      0.002027     -0.000812
     16.46462      7.93397      1.46769         0.003930     -0.000522     -0.002466
      2.58738     10.94365     17.17665         0.000863     -0.000411     -0.000451
      2.47768      8.04048     17.29641        -0.000574     -0.002809      0.000865
     16.17060     10.89280      1.65532        -0.000197     -0.000207     -0.001351
      2.55450     10.99025      1.61646         0.001191     -0.000298     -0.001399
     16.28491      8.05433     17.20783        -0.002794      0.004440     -0.002182
     16.23441     10.98299     17.21118         0.000105      0.000864      0.003667
      2.48107      8.05448      1.56593         0.001732      0.001897      0.002799
      7.88798     17.63947      2.25052        -0.001947      0.006940      0.007372
     10.78761      1.59841     16.22495         0.006691     -0.004835      0.007735
      7.87534      1.52467     16.30914         0.003233      0.002725     -0.006147
     10.73757     17.48333      2.42372        -0.000685      0.003088      0.002076
     10.69781     17.45268     16.35968         0.004105      0.011495     -0.003597
      7.90149      1.52049      2.52950        -0.002066     -0.001929      0.004458
     10.81443      1.60486      2.55352         0.001819     -0.003463     -0.005862
      7.82930     17.65225     16.62492         0.006666      0.006313     -0.000688
     15.34730     17.25658      6.94009        -0.002843      0.002079      0.007150
      3.38151      1.83174     11.83191        -0.000755     -0.007583     -0.003080
      3.31035      1.72937      6.91051         0.002545     -0.006301      0.006318
     15.36674     17.27756     11.84950         0.003199      0.003490      0.000003
      3.41308     17.27290     11.84868         0.000228      0.006202     -0.004474
     15.59907      1.62289      6.78342         0.000312     -0.007754     -0.001998
     15.31328      1.86085     11.73358        -0.002927     -0.005064     -0.003492
      3.38163     17.33081      6.92625        -0.002721      0.001299      0.002987
      7.12345     15.63000     17.09060         0.004748     -0.001328      0.003588
     11.77206      3.42098      1.80723        -0.006439      0.000472     -0.004372
      6.84282      3.22810      1.66490        -0.000998     -0.004158     -0.009768
     11.74363     15.71269     17.17572        -0.010201      0.000441      0.000090
     11.74727      3.41363     16.96966        -0.002633      0.002485      0.009135
      7.03142     15.71759      1.63782         0.010698      0.001214      0.000131
     11.68956     15.66918      1.65738        -0.002957      0.000015     -0.003912
      6.92412      3.34343     17.06769         0.004116      0.001311      0.004320
     16.96007      7.11372     15.35103         0.003654      0.004815     -0.003416
      1.81375     12.04813      3.37580        -0.007142      0.000461     -0.006255
      1.72869      7.04567      3.35087        -0.005346      0.003374      0.003284
     16.96001     12.03142     15.43993         0.005478      0.000383      0.006864
     16.93840     11.99799      3.37247        -0.000159     -0.007068      0.000915
      1.64232      6.96457     15.58435        -0.008718     -0.002992      0.002531
      1.89225     11.94671     15.36591        -0.004072     -0.005947     -0.002513
     17.00503      7.10036      3.41375         0.006499      0.003950      0.000836
     16.92227     15.67314     11.84913         0.009322      0.002475      0.001811
      1.70316      3.28431      6.94471        -0.004251      0.002282      0.004783
      1.76648      3.37766     11.80372        -0.008389      0.001179     -0.004661
     16.97131     15.71907      6.87881        -0.000213     -0.008364      0.008110
     17.04233      3.32146      6.97168         0.007826     -0.000925      0.004833
      1.88277     15.64505     11.81782        -0.006227     -0.000979     -0.005063
      1.67888     15.88892      6.77571        -0.010124      0.001456     -0.002354
     16.96133      3.37071     11.75921         0.006457      0.002532     -0.003707
     15.64045      6.90334      1.65263         0.001238     -0.001425     -0.006060
      3.41911     11.95439     16.99775         0.001666     -0.004668      0.000858
      3.35366      7.09305     17.01841         0.000450      0.000318      0.006775
     15.31651     11.88647      1.83872        -0.003348     -0.007111     -0.002264
      3.38229     12.00714      1.78340        -0.005047     -0.000802     -0.007056
     15.43482      7.05885     16.98723        -0.004118      0.004414      0.001659
     15.38270     11.97735     17.02284         0.002247     -0.001144      0.009857
      3.29651      7.02811      1.75658         0.003533      0.003758     -0.003387
      6.85301     17.44136      3.05657        -0.002330      0.001492      0.008848
     11.76786      1.84695     15.37464        -0.000045     -0.009324      0.003658
      6.90866      1.79910     15.44803         0.004560     -0.002209     -0.005342
     11.71915     17.21959      3.26637         0.001010      0.009259     -0.006439
     11.68660     17.21083     15.51747         0.000289      0.009631     -0.002931
      6.93420      1.79778      3.38327         0.006039     -0.003336      0.007055
     11.83384      1.81830      3.36544        -0.002232     -0.009740     -0.003924
      6.80585     17.43373     15.80013         0.000867      0.005172      0.007219
      0.01421     19.02483      9.49837        -0.000729     -0.005707     -0.000414
      9.55133     19.00687      0.03532        -0.004883      0.011515      0.001489
      0.01854      9.64046      0.03977         0.000940     -0.000262      0.000622
      9.36771     14.69132      0.07018         0.008960      0.003492     -0.013748
 -----------------------------------------------------------------------------------
    total drift:                                0.000282      0.001755      0.000536


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1593.37263452 eV

  energy  without entropy=    -1593.37263452  energy(sigma->0) =    -1593.37263452
 


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


    POTLOK:  cpu time    0.2204: real time    0.2210


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


 stress matrix after NEB project (eV)
     -0.93978     -0.52546     -0.35970
     -0.52546     -0.23715     -0.04267
     -0.35970     -0.04267     -1.00399
  FORCES: max atom, RMS     0.029885    0.009590
  FORCE total and by dimension    0.139634    0.029810
  Stress total and by dimension    1.661938    1.003990
 writing wavefunctions
     LOOP+:  cpu time   42.9335: real time   43.1090
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.963   0.000   5.988
  2        0.025   5.963   0.000   5.988
  3        0.025   5.963   0.000   5.988
  4        0.141   0.145   0.051   0.337
  5        0.142   0.147   0.052   0.341
  6        0.147   0.154   0.056   0.357
  7        0.141   0.144   0.051   0.336
  8        0.142   0.147   0.052   0.341
  9        0.137   0.138   0.048   0.323
 10        0.148   0.158   0.057   0.363
 11        0.142   0.148   0.052   0.342
 12        0.144   0.150   0.054   0.347
 13        0.145   0.155   0.056   0.356
 14        0.143   0.152   0.055   0.350
 15        0.433   0.631   7.312   8.377
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 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   0.686
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.638   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        0.635   0.048   0.000   0.683
 34        0.637   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.685
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.637   0.048   0.000   0.685
 40        0.617   0.117   0.000   0.734
 41        0.870   1.771   0.000   2.641
 42        0.869   1.770   0.000   2.640
 43        0.869   1.770   0.000   2.639
 44        0.870   1.771   0.000   2.641
 45        0.870   1.770   0.000   2.641
 46        0.869   1.771   0.000   2.640
 47        0.869   1.771   0.000   2.640
 48        0.870   1.771   0.000   2.641
 49        0.867   1.765   0.000   2.632
 50        0.871   1.775   0.000   2.646
 51        0.872   1.777   0.000   2.648
 52        0.868   1.766   0.000   2.633
 53        0.872   1.775   0.000   2.647
 54        0.868   1.767   0.000   2.634
 55        0.868   1.766   0.000   2.634
 56        0.872   1.776   0.000   2.648
 57        0.869   1.771   0.000   2.640
 58        0.869   1.769   0.000   2.638
 59        0.869   1.771   0.000   2.640
 60        0.869   1.770   0.000   2.639
 61        0.869   1.769   0.000   2.638
 62        0.869   1.772   0.000   2.641
 63        0.869   1.768   0.000   2.637
 64        0.869   1.770   0.000   2.639
 65        0.874   1.761   0.000   2.635
 66        0.875   1.780   0.000   2.655
 67        0.875   1.777   0.000   2.652
 68        0.872   1.766   0.000   2.639
 69        0.872   1.767   0.000   2.640
 70        0.876   1.773   0.000   2.649
 71        0.875   1.777   0.000   2.652
 72        0.874   1.764   0.000   2.637
 73        0.872   1.761   0.000   2.632
 74        0.875   1.778   0.000   2.653
 75        0.876   1.774   0.000   2.650
 76        0.870   1.766   0.000   2.636
 77        0.875   1.777   0.000   2.652
 78        0.872   1.766   0.000   2.638
 79        0.870   1.768   0.000   2.639
 80        0.876   1.773   0.000   2.649
 81        0.875   1.765   0.000   2.640
 82        0.874   1.776   0.000   2.649
 83        0.874   1.773   0.000   2.647
 84        0.874   1.771   0.000   2.645
 85        0.874   1.774   0.000   2.648
 86        0.875   1.770   0.000   2.645
 87        0.874   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.860   1.783   0.000   2.643
 90        0.864   1.790   0.000   2.654
 91        0.863   1.791   0.000   2.654
 92        0.860   1.781   0.000   2.641
 93        0.860   1.780   0.000   2.640
 94        0.863   1.791   0.000   2.654
 95        0.863   1.790   0.000   2.653
 96        0.860   1.783   0.000   2.643
 97        0.859   1.780   0.000   2.639
 98        0.864   1.789   0.000   2.653
 99        0.863   1.792   0.000   2.656
100        0.860   1.780   0.000   2.640
101        0.863   1.790   0.000   2.654
102        0.860   1.781   0.000   2.641
103        0.860   1.780   0.000   2.640
104        0.863   1.794   0.000   2.657
105        0.861   1.787   0.000   2.647
106        0.862   1.784   0.000   2.647
107        0.862   1.784   0.000   2.646
108        0.862   1.785   0.000   2.647
109        0.862   1.785   0.000   2.647
110        0.862   1.787   0.000   2.648
111        0.862   1.784   0.000   2.646
112        0.861   1.786   0.000   2.647
113        1.266   2.572   0.000   3.839
114        1.264   2.584   0.000   3.848
115        1.266   2.579   0.000   3.845
116        1.263   2.582   0.000   3.845
117        1.263   2.580   0.000   3.843
118        1.265   2.574   0.000   3.839
119        1.262   2.585   0.000   3.847
120        1.267   2.573   0.000   3.840
121        1.254   2.572   0.000   3.826
122        1.263   2.589   0.000   3.853
123        1.266   2.583   0.000   3.848
124        1.250   2.579   0.000   3.829
125        1.264   2.591   0.000   3.854
126        1.254   2.574   0.000   3.827
127        1.250   2.580   0.000   3.830
128        1.267   2.583   0.000   3.850
129        1.267   2.572   0.000   3.838
130        1.263   2.582   0.000   3.845
131        1.266   2.577   0.000   3.843
132        1.263   2.584   0.000   3.847
133        1.264   2.582   0.000   3.845
134        1.265   2.573   0.000   3.838
135        1.262   2.583   0.000   3.845
136        1.268   2.575   0.000   3.842
137        1.262   2.580   0.000   3.842
138        1.267   2.585   0.000   3.852
139        1.265   2.590   0.000   3.854
140        1.265   2.567   0.000   3.833
141        1.268   2.584   0.000   3.852
142        1.262   2.578   0.000   3.840
143        1.264   2.569   0.000   3.833
144        1.265   2.589   0.000   3.854
145        1.265   2.575   0.000   3.840
146        1.264   2.584   0.000   3.848
147        1.268   2.577   0.000   3.845
148        1.263   2.585   0.000   3.847
149        1.264   2.584   0.000   3.848
150        1.266   2.576   0.000   3.842
151        1.263   2.586   0.000   3.849
152        1.266   2.579   0.000   3.845
153        1.267   2.579   0.000   3.846
154        1.263   2.585   0.000   3.849
155        1.266   2.580   0.000   3.847
156        1.264   2.589   0.000   3.853
157        1.263   2.588   0.000   3.851
158        1.267   2.583   0.000   3.850
159        1.264   2.585   0.000   3.849
160        1.266   2.578   0.000   3.843
161        1.280   2.560   0.000   3.840
162        1.279   2.567   0.000   3.846
163        1.279   2.566   0.000   3.844
164        1.278   2.564   0.000   3.842
165        1.278   2.565   0.000   3.843
166        1.279   2.561   0.000   3.840
167        1.279   2.565   0.000   3.844
168        1.280   2.562   0.000   3.842
169        1.280   2.556   0.000   3.837
170        1.279   2.568   0.000   3.847
171        1.280   2.565   0.000   3.844
172        1.276   2.567   0.000   3.844
173        1.279   2.569   0.000   3.848
174        1.280   2.559   0.000   3.839
175        1.275   2.570   0.000   3.845
176        1.280   2.565   0.000   3.845
177        1.280   2.560   0.000   3.840
178        1.278   2.566   0.000   3.844
179        1.279   2.565   0.000   3.844
180        1.279   2.565   0.000   3.843
181        1.279   2.567   0.000   3.845
182        1.279   2.561   0.000   3.840
183        1.278   2.564   0.000   3.843
184        1.280   2.563   0.000   3.843
185        1.278   2.563   0.000   3.842
186        1.279   2.569   0.000   3.848
187        1.279   2.570   0.000   3.849
188        1.280   2.557   0.000   3.837
189        1.281   2.568   0.000   3.848
190        1.278   2.563   0.000   3.841
191        1.279   2.559   0.000   3.837
192        1.279   2.570   0.000   3.849
193        1.279   2.562   0.000   3.841
194        1.279   2.568   0.000   3.847
195        1.280   2.565   0.000   3.846
196        1.279   2.566   0.000   3.845
197        1.279   2.567   0.000   3.846
198        1.280   2.561   0.000   3.841
199        1.279   2.566   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.279   2.566   0.000   3.845
203        1.280   2.563   0.000   3.843
204        1.279   2.571   0.000   3.850
205        1.279   2.569   0.000   3.848
206        1.280   2.565   0.000   3.846
207        1.279   2.568   0.000   3.847
208        1.279   2.563   0.000   3.842
209        1.591   3.626   0.000   5.216
210        1.593   3.609   0.000   5.202
211        1.591   3.626   0.000   5.217
212        1.580   3.446   0.000   5.026
------------------------------------------------
tot      208.913 410.563   7.897 627.373
 

 total amount of memory used by VASP on root node   145889. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40986. kBytes
   fftplans  :      14051. kBytes
   grid      :      36633. kBytes
   one-center:        171. kBytes
   wavefun   :      24048. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      109.392
                            User time (sec):      107.611
                          System time (sec):        1.781
                         Elapsed time (sec):      110.936
  
                   Maximum memory used (kb):      410048.
                   Average memory used (kb):           0.
  
                          Minor page faults:       106300
                          Major page faults:            8
                 Voluntary context switches:         8093
