 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  14:27:30
 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  0.984  0.978  0.364- 213 2.73
   2  0.370  0.010  0.995- 214 2.70
   3  0.979  0.366  0.983-
   4  0.864  0.998  0.503- 120 2.11 123 2.11 117 2.16 122 2.18 213 2.59
   5  0.141  0.000  0.505- 118 2.12 121 2.12 119 2.15 124 2.15 213 2.60  10 3.66
   6  0.502  0.138  0.002- 129 2.09 126 2.10 127 2.13 132 2.14 214 2.53  13 3.58  14 3.59
   7  0.001  0.504  0.864- 139 2.11 136 2.12 133 2.16 138 2.18 215 2.59  11 3.64
   8  0.002  0.504  0.141- 137 2.11 134 2.12 135 2.14 140 2.15 215 2.60  12 3.65
   9  0.003  0.863  0.504- 141 2.11 146 2.14 147 2.17 144 2.21 213 2.56
  10  0.001  0.134  0.503- 143 2.09 148 2.09 142 2.11 145 2.11 213 2.60   5 3.66
  11  0.864  0.501  0.002- 152 2.11 155 2.11 154 2.17 149 2.18 215 2.58   7 3.64
  12  0.140  0.502  0.003- 150 2.12 153 2.12 156 2.14 151 2.14 215 2.60   8 3.65
  13  0.503  0.001  0.134- 163 2.12 160 2.13 157 2.14 162 2.16 214 2.47   6 3.58
  14  0.502  0.001  0.871- 161 2.09 158 2.13 159 2.15 164 2.22 214 2.48   6 3.59
  15  0.502  0.850  0.001- 216 1.68 125 1.94 131 1.95 128 2.04 130 2.06
  16  0.889  0.731  0.271-  44 1.09
  17  0.106  0.270  0.734-  45 1.09
  18  0.104  0.266  0.269-  46 1.09
  19  0.890  0.730  0.733-  47 1.09
  20  0.115  0.730  0.731-  48 1.09
  21  0.901  0.265  0.268-  49 1.09
  22  0.892  0.271  0.727-  50 1.09
  23  0.109  0.736  0.268-  51 1.09
  24  0.273  0.895  0.742-  52 1.09
  25  0.735  0.108  0.269-  53 1.09
  26  0.266  0.106  0.267-  54 1.09
  27  0.731  0.893  0.735-  55 1.09
  28  0.728  0.113  0.729-  56 1.09
  29  0.266  0.901  0.260-  57 1.09
  30  0.728  0.892  0.265-  58 1.09
  31  0.269  0.111  0.733-  59 1.09
  32  0.729  0.274  0.890-  60 1.09
  33  0.270  0.735  0.104-  61 1.09
  34  0.266  0.268  0.106-  62 1.09
  35  0.730  0.733  0.898-  63 1.09
  36  0.728  0.728  0.106-  64 1.09
  37  0.269  0.269  0.897-  65 1.09
  38  0.273  0.727  0.898-  66 1.09
  39  0.734  0.271  0.109-  67 1.09
  40  0.404  0.671  1.000- 116 1.10
  41  0.371  0.609  0.937- 116 1.10
  42  0.317  0.634  0.011- 116 1.10
  43  0.394  0.581  0.025- 116 1.10
  44  0.842  0.754  0.246-  16 1.09 112 1.40  92 1.40
  45  0.154  0.247  0.757-  17 1.09  93 1.40 113 1.40
  46  0.151  0.243  0.245-  18 1.09  94 1.40 110 1.40
  47  0.843  0.754  0.757-  19 1.09  95 1.40 111 1.40
  48  0.161  0.754  0.757-  20 1.09 114 1.40  96 1.40
  49  0.852  0.243  0.245-  21 1.09  97 1.40 115 1.40
  50  0.844  0.249  0.751-  22 1.09  98 1.40 108 1.40
  51  0.156  0.760  0.243-  23 1.09 109 1.40  99 1.40
  52  0.250  0.846  0.763-  24 1.09  96 1.40 100 1.40
  53  0.759  0.155  0.245-  25 1.09  97 1.40 101 1.40
  54  0.242  0.153  0.244-  26 1.09 102 1.40  94 1.40
  55  0.754  0.846  0.758-  27 1.09  95 1.40 103 1.40
  56  0.752  0.160  0.752-  28 1.09  98 1.40 104 1.40
  57  0.244  0.853  0.239-  29 1.09  99 1.40 105 1.40
  58  0.752  0.844  0.243-  30 1.09  92 1.40 106 1.40
  59  0.246  0.158  0.756-  31 1.09 107 1.40  93 1.40
  60  0.752  0.250  0.843-  32 1.09 104 1.40 108 1.40
  61  0.246  0.759  0.151-  33 1.09 105 1.40 109 1.40
  62  0.243  0.244  0.153-  34 1.09 102 1.40 110 1.40
  63  0.753  0.755  0.850-  35 1.09 111 1.40 103 1.40
  64  0.752  0.752  0.154-  36 1.09 112 1.40 106 1.40
  65  0.245  0.247  0.849-  37 1.09 107 1.40 113 1.40
  66  0.250  0.752  0.851-  38 1.09 100 1.40 114 1.40
  67  0.758  0.246  0.156-  39 1.09 101 1.40 115 1.40
  68  0.845  0.847  0.337- 165 1.35 192 1.36  92 1.47
  69  0.154  0.155  0.664- 191 1.35 166 1.35  93 1.46
  70  0.150  0.149  0.337- 190 1.35 167 1.35  94 1.46
  71  0.847  0.847  0.664- 168 1.35 189 1.35  95 1.46
  72  0.159  0.847  0.666- 169 1.35 194 1.35  96 1.47
  73  0.854  0.148  0.336- 170 1.35 193 1.35  97 1.46
  74  0.844  0.155  0.659- 196 1.35 171 1.35  98 1.46
  75  0.152  0.854  0.334- 195 1.35 172 1.36  99 1.46
  76  0.341  0.846  0.860- 212 1.35 173 1.36 100 1.46
  77  0.663  0.156  0.156- 174 1.35 211 1.35 101 1.46
  78  0.335  0.151  0.151- 175 1.35 210 1.36 102 1.46
  79  0.661  0.849  0.853- 176 1.35 209 1.35 103 1.46
  80  0.659  0.158  0.845- 177 1.35 206 1.35 104 1.46
  81  0.336  0.855  0.143- 205 1.35 178 1.35 105 1.46
  82  0.658  0.843  0.148- 179 1.35 208 1.35 106 1.46
  83  0.337  0.153  0.850- 180 1.35 207 1.35 107 1.46
  84  0.846  0.341  0.845- 202 1.35 181 1.36 108 1.46
  85  0.156  0.664  0.154- 201 1.35 182 1.35 109 1.46
  86  0.150  0.337  0.153- 183 1.35 204 1.35 110 1.46
  87  0.846  0.662  0.850- 203 1.35 184 1.35 111 1.46
  88  0.844  0.659  0.155- 200 1.35 185 1.35 112 1.46
  89  0.151  0.337  0.853- 186 1.35 199 1.36 113 1.46
  90  0.158  0.659  0.848- 187 1.35 198 1.35 114 1.46
  91  0.854  0.336  0.153- 197 1.35 188 1.36 115 1.46
  92  0.812  0.815  0.275-  44 1.40  58 1.40  68 1.47
  93  0.185  0.188  0.726-  59 1.40  45 1.40  69 1.46
  94  0.181  0.183  0.275-  54 1.40  46 1.40  70 1.46
  95  0.814  0.815  0.727-  47 1.40  55 1.40  71 1.46
  96  0.191  0.816  0.730-  48 1.40  52 1.40  72 1.47
  97  0.821  0.183  0.275-  53 1.40  49 1.40  73 1.46
  98  0.813  0.189  0.721-  56 1.40  50 1.40  74 1.46
  99  0.185  0.822  0.271-  51 1.40  57 1.40  75 1.46
 100  0.280  0.814  0.824-  66 1.40  52 1.40  76 1.46
 101  0.727  0.186  0.186-  53 1.40  67 1.40  77 1.46
 102  0.273  0.183  0.183-  54 1.40  62 1.40  78 1.46
 103  0.723  0.816  0.820-  55 1.40  63 1.40  79 1.46
 104  0.721  0.190  0.813-  56 1.40  60 1.40  80 1.46
 105  0.275  0.822  0.178-  61 1.40  57 1.40  81 1.46
 106  0.721  0.813  0.182-  64 1.40  58 1.40  82 1.46
 107  0.276  0.187  0.818-  59 1.40  65 1.40  83 1.46
 108  0.813  0.280  0.812-  60 1.40  50 1.40  84 1.46
 109  0.187  0.728  0.183-  51 1.40  61 1.40  85 1.46
 110  0.182  0.274  0.185-  62 1.40  46 1.40  86 1.46
 111  0.813  0.725  0.818-  47 1.40  63 1.40  87 1.46
 112  0.812  0.722  0.186-  44 1.40  64 1.40  88 1.46
 113  0.184  0.276  0.819-  45 1.40  65 1.40  89 1.46
 114  0.191  0.722  0.818-  48 1.40  66 1.40  90 1.46
 115  0.820  0.275  0.185-  49 1.40  67 1.40  91 1.46
 116  0.372  0.624  0.993-  40 1.10  41 1.10  42 1.10  43 1.10
 117  0.867  0.917  0.423- 165 1.33 144 1.36   4 2.16
 118  0.136  0.083  0.579- 166 1.32 143 1.35   5 2.12
 119  0.133  0.079  0.423- 167 1.32 142 1.35   5 2.15
 120  0.868  0.916  0.579- 168 1.32 141 1.35   4 2.11
 121  0.140  0.916  0.579- 169 1.32 146 1.35   5 2.12
 122  0.878  0.073  0.416- 170 1.33 145 1.35   4 2.18
 123  0.863  0.084  0.574- 171 1.32 148 1.35   4 2.11
 124  0.135  0.921  0.423- 172 1.32 147 1.35   5 2.15
 125  0.431  0.858  0.927- 173 1.31 164 1.36  15 1.94
 126  0.575  0.137  0.088- 174 1.32 163 1.35   6 2.10
 127  0.419  0.127  0.080- 175 1.33 162 1.35   6 2.13
 128  0.577  0.871  0.925- 176 1.32 161 1.35  15 2.04
 129  0.574  0.138  0.917- 177 1.32 158 1.35   6 2.09
 130  0.422  0.873  0.073- 178 1.32 157 1.35  15 2.06
 131  0.572  0.859  0.078- 179 1.31 160 1.36  15 1.95
 132  0.420  0.128  0.923- 180 1.32 159 1.35   6 2.14
 133  0.918  0.425  0.865- 181 1.32 154 1.36   7 2.16
 134  0.086  0.578  0.137- 182 1.32 153 1.35   8 2.12
 135  0.082  0.424  0.135- 183 1.33 156 1.35   8 2.14
 136  0.917  0.578  0.869- 184 1.32 155 1.35   7 2.12
 137  0.916  0.575  0.138- 185 1.32 152 1.35   8 2.11
 138  0.077  0.418  0.878- 186 1.33 151 1.35   7 2.18
 139  0.089  0.573  0.864- 187 1.32 150 1.35   7 2.11
 140  0.923  0.423  0.135- 188 1.32 149 1.35   8 2.15
 141  0.918  0.866  0.579- 189 1.32 120 1.35   9 2.11
 142  0.081  0.127  0.424- 190 1.32 119 1.35  10 2.11
 143  0.084  0.132  0.578- 191 1.32 118 1.35  10 2.09
 144  0.919  0.868  0.421- 192 1.33 117 1.36   9 2.21
 145  0.924  0.127  0.422- 193 1.32 122 1.35  10 2.11
 146  0.090  0.865  0.578- 194 1.32 121 1.35   9 2.14
 147  0.079  0.877  0.418- 195 1.33 124 1.35   9 2.17
 148  0.916  0.132  0.575- 196 1.32 123 1.35  10 2.09
 149  0.879  0.416  0.078- 197 1.33 140 1.35  11 2.18
 150  0.138  0.574  0.917- 198 1.32 139 1.35  12 2.12
 151  0.132  0.422  0.924- 199 1.32 138 1.35  12 2.14
 152  0.864  0.572  0.089- 200 1.32 137 1.35  11 2.11
 153  0.137  0.577  0.086- 201 1.32 134 1.35  12 2.12
 154  0.869  0.423  0.918- 202 1.33 133 1.36  11 2.17
 155  0.866  0.576  0.919- 203 1.32 136 1.35  11 2.11
 156  0.133  0.423  0.084- 204 1.32 135 1.35  12 2.14
 157  0.419  0.927  0.120- 205 1.33 130 1.35  13 2.14
 158  0.575  0.087  0.867- 206 1.32 129 1.35  14 2.13
 159  0.418  0.078  0.873- 207 1.32 132 1.35  14 2.15
 160  0.572  0.912  0.126- 208 1.32 131 1.36  13 2.13
 161  0.573  0.917  0.871- 209 1.32 128 1.35  14 2.09
 162  0.422  0.081  0.134- 210 1.32 127 1.35  13 2.16
 163  0.578  0.085  0.137- 211 1.32 126 1.35  13 2.12
 164  0.420  0.920  0.894- 212 1.33 125 1.36  14 2.22
 165  0.821  0.905  0.370- 117 1.33  68 1.35
 166  0.180  0.097  0.632- 118 1.32  69 1.35
 167  0.177  0.091  0.369- 119 1.32  70 1.35
 168  0.823  0.905  0.632- 120 1.32  71 1.35
 169  0.183  0.906  0.634- 121 1.32  72 1.35
 170  0.834  0.085  0.361- 122 1.33  73 1.35
 171  0.818  0.098  0.627- 123 1.32  74 1.35
 172  0.181  0.908  0.371- 124 1.32  75 1.36
 173  0.383  0.811  0.908- 125 1.31  76 1.36
 174  0.628  0.182  0.099- 126 1.32  77 1.35
 175  0.365  0.171  0.089- 127 1.33  78 1.35
 176  0.632  0.828  0.915- 128 1.32  79 1.35
 177  0.626  0.183  0.905- 129 1.32  80 1.35
 178  0.371  0.828  0.086- 130 1.32  81 1.35
 179  0.625  0.816  0.091- 131 1.31  82 1.35
 180  0.370  0.176  0.911- 132 1.32  83 1.35
 181  0.905  0.374  0.819- 133 1.32  84 1.36
 182  0.097  0.632  0.180- 134 1.32  85 1.35
 183  0.092  0.370  0.179- 135 1.33  86 1.35
 184  0.905  0.631  0.825- 136 1.32  87 1.35
 185  0.905  0.629  0.180- 137 1.32  88 1.35
 186  0.087  0.365  0.833- 138 1.33  89 1.35
 187  0.101  0.626  0.820- 139 1.32  90 1.35
 188  0.908  0.373  0.182- 140 1.32  91 1.36
 189  0.906  0.822  0.632- 141 1.32  71 1.35
 190  0.091  0.172  0.371- 142 1.32  70 1.35
 191  0.094  0.177  0.631- 143 1.32  69 1.35
 192  0.906  0.824  0.368- 144 1.33  68 1.36
 193  0.910  0.175  0.372- 145 1.32  73 1.35
 194  0.102  0.821  0.631- 146 1.32  72 1.35
 195  0.089  0.834  0.363- 147 1.33  75 1.35
 196  0.905  0.177  0.628- 148 1.32  74 1.35
 197  0.835  0.362  0.088- 149 1.33  91 1.35
 198  0.182  0.627  0.908- 150 1.32  90 1.35
 199  0.179  0.372  0.909- 151 1.32  89 1.36
 200  0.818  0.624  0.099- 152 1.32  88 1.35
 201  0.181  0.631  0.096- 153 1.32  85 1.35
 202  0.824  0.371  0.906- 154 1.33  84 1.35
 203  0.820  0.629  0.908- 155 1.32  87 1.35
 204  0.176  0.369  0.094- 156 1.32  86 1.35
 205  0.365  0.916  0.165- 157 1.33  81 1.35
 206  0.627  0.099  0.821- 158 1.32  80 1.35
 207  0.366  0.092  0.826- 159 1.32  83 1.35
 208  0.626  0.903  0.170- 160 1.32  82 1.35
 209  0.625  0.904  0.825- 161 1.32  79 1.35
 210  0.370  0.095  0.180- 162 1.32  78 1.36
 211  0.633  0.096  0.180- 163 1.32  77 1.35
 212  0.363  0.913  0.851- 164 1.33  76 1.35
 213  0.002  0.998  0.507-   9 2.56   4 2.59   5 2.60  10 2.60   1 2.73
 214  0.514  0.006  0.002-  13 2.47  14 2.48   6 2.53   2 2.70
 215  0.001  0.506  0.002-  11 2.58   7 2.59  12 2.60   8 2.60
 216  0.501  0.762  0.004-  15 1.68
 

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 =    216
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  28  73  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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  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 =     879.0000    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.               =      31.00       209.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.831991  1.572234  9.418065  0.692208
  Thomas-Fermi vector in A             =   1.944971
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          110
 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) 
   0.98361706  0.97756118  0.36431615
   0.37015472  0.00960802  0.99457535
   0.97890281  0.36580722  0.98337643
   0.86370284  0.99836535  0.50302542
   0.14058909  0.00003246  0.50474792
   0.50221827  0.13768501  0.00235576
   0.00103152  0.50381348  0.86396705
   0.00232145  0.50374729  0.14114619
   0.00277589  0.86343376  0.50431383
   0.00138488  0.13424442  0.50343389
   0.86380615  0.50138614  0.00184798
   0.14007952  0.50209681  0.00331739
   0.50342276  0.00145656  0.13381889
   0.50170163  0.00109317  0.87069206
   0.50242898  0.84952564  0.00137650
   0.88938473  0.73051928  0.27056806
   0.10562624  0.26962194  0.73422588
   0.10363460  0.26620872  0.26939873
   0.89038562  0.73037250  0.73289957
   0.11494671  0.73048738  0.73135487
   0.90055942  0.26479623  0.26791704
   0.89156586  0.27141830  0.72723550
   0.10921257  0.73590042  0.26836982
   0.27282167  0.89462417  0.74248972
   0.73496362  0.10772435  0.26852093
   0.26574381  0.10578715  0.26715777
   0.73081745  0.89322860  0.73535410
   0.72800787  0.11253810  0.72926449
   0.26626900  0.90113141  0.26013108
   0.72818929  0.89212868  0.26453344
   0.26944018  0.11118604  0.73268279
   0.72864341  0.27369712  0.89046183
   0.27035546  0.73480611  0.10390314
   0.26632766  0.26753699  0.10619803
   0.72950279  0.73263025  0.89773787
   0.72837656  0.72771361  0.10625730
   0.26859215  0.26943901  0.89716121
   0.27341506  0.72739604  0.89819065
   0.73351777  0.27076132  0.10925272
   0.40443924  0.67082455  0.99986031
   0.37148593  0.60859626  0.93673759
   0.31685098  0.63436971  0.01066124
   0.39434403  0.58094080  0.02522987
   0.84224236  0.75357791  0.24598320
   0.15366033  0.24696952  0.75745186
   0.15098181  0.24306035  0.24526238
   0.84337185  0.75418288  0.75698306
   0.16135043  0.75378713  0.75705140
   0.85189269  0.24308555  0.24515238
   0.84361646  0.24908803  0.75097514
   0.15570840  0.75980518  0.24334445
   0.25008945  0.84621767  0.76338290
   0.75876322  0.15462901  0.24546581
   0.24228389  0.15282391  0.24406688
   0.75354589  0.84580609  0.75841990
   0.75153842  0.15965733  0.75206865
   0.24405912  0.85279830  0.23860037
   0.75153530  0.84446819  0.24260014
   0.24599036  0.15785622  0.75649450
   0.75197624  0.25033687  0.84281811
   0.24621778  0.75923335  0.15060873
   0.24257426  0.24378487  0.15345251
   0.75296369  0.75546014  0.84985708
   0.75156963  0.75187278  0.15355289
   0.24543235  0.24682949  0.84907646
   0.25045303  0.75205961  0.85102268
   0.75792445  0.24643291  0.15584938
   0.84544411  0.84716364  0.33710001
   0.15351983  0.15479372  0.66368616
   0.15015740  0.14932922  0.33748232
   0.84664698  0.84652427  0.66409516
   0.15931177  0.84736384  0.66565748
   0.85419242  0.14800181  0.33558148
   0.84437006  0.15532756  0.65904032
   0.15223825  0.85399689  0.33424395
   0.34119403  0.84562007  0.86029246
   0.66301344  0.15554356  0.15555410
   0.33533699  0.15071473  0.15149027
   0.66081667  0.84891091  0.85288133
   0.65881519  0.15795887  0.84542749
   0.33600320  0.85452476  0.14335404
   0.65809367  0.84339439  0.14815099
   0.33734563  0.15294404  0.85046951
   0.84631983  0.34111816  0.84464580
   0.15559026  0.66441113  0.15367249
   0.15027207  0.33673952  0.15323199
   0.84550027  0.66204537  0.84990887
   0.84429141  0.65913341  0.15546440
   0.15062391  0.33721067  0.85272328
   0.15845988  0.65898216  0.84764282
   0.85359294  0.33607147  0.15264198
   0.81213345  0.81469195  0.27451177
   0.18491376  0.18768154  0.72637318
   0.18144085  0.18258533  0.27479422
   0.81370160  0.81483363  0.72708493
   0.19099470  0.81561050  0.72950423
   0.82102369  0.18281701  0.27474990
   0.81256220  0.18899548  0.72125588
   0.18466155  0.82170618  0.27124938
   0.27979870  0.81418203  0.82403721
   0.72717780  0.18646967  0.18611860
   0.27267290  0.18337257  0.18343019
   0.72324761  0.81614553  0.81984522
   0.72131539  0.19025965  0.81277528
   0.27457563  0.82160103  0.17804378
   0.72123343  0.81285578  0.18207932
   0.27596982  0.18723652  0.81784293
   0.81317939  0.27966094  0.81183608
   0.18654756  0.72847673  0.18312958
   0.18169102  0.27367352  0.18451837
   0.81308426  0.72454436  0.81836513
   0.81199216  0.72223540  0.18556650
   0.18400792  0.27646145  0.81884888
   0.19080135  0.72219280  0.81774255
   0.82033472  0.27462709  0.18540204
   0.37168769  0.62369209  0.99325384
   0.86697281  0.91719528  0.42272576
   0.13560575  0.08337424  0.57921747
   0.13298706  0.07852595  0.42298579
   0.86786304  0.91638825  0.57866323
   0.13952045  0.91639646  0.57911281
   0.87826980  0.07277645  0.41566810
   0.86287484  0.08430711  0.57414982
   0.13501059  0.92144340  0.42273323
   0.43089540  0.85811213  0.92703745
   0.57479558  0.13720721  0.08790461
   0.41913602  0.12728391  0.07951691
   0.57730684  0.87067061  0.92527758
   0.57388026  0.13779281  0.91674410
   0.42231071  0.87331142  0.07305299
   0.57153409  0.85921166  0.07825680
   0.42004544  0.12835993  0.92334524
   0.91807149  0.42500958  0.86525492
   0.08640595  0.57813894  0.13738830
   0.08208468  0.42367618  0.13540524
   0.91711512  0.57799949  0.86861716
   0.91600661  0.57507303  0.13799379
   0.07652370  0.41775141  0.87832211
   0.08869274  0.57319375  0.86448124
   0.92269969  0.42254462  0.13527816
   0.91817858  0.86582430  0.57860076
   0.08117030  0.12737769  0.42399868
   0.08360955  0.13210142  0.57844539
   0.91887680  0.86763241  0.42139624
   0.92395368  0.12708559  0.42175825
   0.09022797  0.86476019  0.57758414
   0.07943417  0.87650990  0.41827534
   0.91581895  0.13211380  0.57497636
   0.87902331  0.41640913  0.07819219
   0.13770193  0.57391975  0.91729673
   0.13217225  0.42167589  0.92398864
   0.86355116  0.57160596  0.08875145
   0.13721609  0.57719945  0.08633589
   0.86892817  0.42290407  0.91835821
   0.86579599  0.57647418  0.91913830
   0.13263711  0.42311674  0.08421347
   0.41942750  0.92660158  0.12034057
   0.57455286  0.08696773  0.86663463
   0.41795809  0.07793818  0.87256620
   0.57156811  0.91236364  0.12640883
   0.57262325  0.91658200  0.87052761
   0.42167426  0.08099420  0.13399830
   0.57787905  0.08511968  0.13663865
   0.41952817  0.92013702  0.89355603
   0.82088298  0.90540090  0.37040470
   0.18006175  0.09650488  0.63227003
   0.17678245  0.09103593  0.36895878
   0.82261023  0.90534626  0.63166080
   0.18316281  0.90648964  0.63370260
   0.83404327  0.08483316  0.36137412
   0.81750551  0.09777242  0.62651893
   0.18089772  0.90847006  0.37086709
   0.38343493  0.81137983  0.90789667
   0.62755629  0.18179643  0.09880399
   0.36522753  0.17133683  0.08937135
   0.63160731  0.82802918  0.91546584
   0.62605601  0.18269570  0.90450666
   0.37064320  0.82791033  0.08595572
   0.62450873  0.81588843  0.09069126
   0.36998706  0.17558131  0.91052794
   0.90495439  0.37423700  0.81888466
   0.09688906  0.63231932  0.18011975
   0.09190739  0.36990030  0.17910365
   0.90546666  0.63107729  0.82474895
   0.90496142  0.62941397  0.18026818
   0.08706587  0.36472923  0.83328403
   0.10068274  0.62608401  0.82034179
   0.90790119  0.37304389  0.18221761
   0.90596371  0.82157565  0.63159192
   0.09065963  0.17215368  0.37086603
   0.09370959  0.17735140  0.63083799
   0.90638667  0.82360669  0.36797312
   0.91011457  0.17450537  0.37248227
   0.10163177  0.82108100  0.63126355
   0.08918571  0.83391535  0.36281844
   0.90532368  0.17702985  0.62752061
   0.83539158  0.36210782  0.08807387
   0.18175996  0.62709296  0.90778347
   0.17886726  0.37200515  0.90914556
   0.81816344  0.62376828  0.09869133
   0.18102137  0.63072378  0.09550315
   0.82380347  0.37057899  0.90647211
   0.82047146  0.62858334  0.90847012
   0.17577405  0.36902821  0.09415121
   0.36529375  0.91587225  0.16470055
   0.62739139  0.09863142  0.82139632
   0.36639090  0.09234658  0.82647572
   0.62573481  0.90297049  0.17035607
   0.62483234  0.90395844  0.82480608
   0.36961293  0.09451776  0.17956712
   0.63270959  0.09564098  0.17957780
   0.36270230  0.91268790  0.85139964
   0.00178962  0.99777561  0.50721047
   0.51378378  0.00581440  0.00225164
   0.00138882  0.50602666  0.00230396
   0.50120119  0.76176691  0.00387589
 
 position of ions in cartesian coordinates  (Angst):
  18.43997000 18.65364000  6.82313000
   6.94653000  0.19082000 18.62700000
  18.35596000  6.98666000 18.41726000
  16.19399000 19.05161000  9.42096000
   2.63956000  0.00443000  9.45322000
   9.41253000  2.62691000  0.04412000
   0.02869000  9.61878000 16.18089000
   0.04606000  9.61206000  2.64347000
   0.05887000 16.47726000  9.44509000
   0.03102000  2.56505000  9.42861000
  16.19000000  9.56596000  0.03461000
   2.62651000  9.57953000  0.06213000
   9.43601000  0.02880000  2.50624000
   9.41069000  0.02743000 16.30684000
   9.41820000 16.20811000  0.02578000
  16.67246000 13.93962000  5.06736000
   1.98713000  5.14966000 13.75102000
   1.94542000  5.08103000  5.04546000
  16.69557000 13.94031000 13.72618000
   2.16290000 13.94249000 13.69725000
  16.88073000  5.05407000  5.01771000
  16.71652000  5.18388000 13.62010000
   2.05109000 14.04227000  5.02619000
   5.12217000 17.07414000 13.90579000
  13.77689000  2.05730000  5.02902000
   4.98313000  2.02033000  5.00349000
  13.70549000 17.04746000 13.77215000
  13.65088000  2.15262000 13.65810000
   4.99484000 17.19465000  4.87189000
  13.65180000 17.02292000  4.95434000
   5.05680000  2.12685000 13.72212000
  13.66470000  5.22859000 16.67710000
   5.06955000 14.02015000  1.94596000
   4.99295000  5.10514000  1.98894000
  13.68199000 13.98463000 16.81337000
  13.65342000 13.88485000  1.99005000
   5.04284000  5.14740000 16.80257000
   5.13435000 13.88477000 16.82185000
  13.74869000  5.16668000  2.04615000
   7.59072000 12.80621000 18.72598000
   6.97239000 11.61848000 17.54378000
   5.93981000 12.10322000  0.19967000
   7.39213000 11.08396000  0.47252000
  15.78878000 14.37937000  4.60692000
   2.88751000  4.71765000 14.18601000
   2.83248000  4.63920000  4.59342000
  15.81476000 14.39477000 14.17723000
   3.03286000 14.38722000 14.17851000
  15.96839000  4.63968000  4.59136000
  15.81806000  4.75802000 14.06471000
   2.92230000 14.49816000  4.55750000
   4.69622000 16.15075000 14.29709000
  14.22282000  2.95202000  4.59723000
   4.54336000  2.91757000  4.57103000
  14.13155000 16.14286000 14.20414000
  14.09220000  3.05178000 14.08519000
   4.57828000 16.27234000  4.46865000
  14.08901000 16.11344000  4.54356000
   4.61766000  3.01745000 14.16808000
  14.10148000  4.78254000 15.78480000
   4.61768000 14.48655000  2.82069000
   4.54817000  4.65233000  2.87395000
  14.12128000 14.41984000 15.91663000
  14.08859000 14.34614000  2.87583000
   4.60829000  4.71567000 15.90201000
   4.70363000 14.35497000 15.93846000
  14.20648000  4.70287000  2.91884000
  15.84987000 16.16558000  6.31341000
   2.88377000  2.95832000 12.42991000
   2.81767000  2.85160000  6.32057000
  15.87549000 16.15585000 12.43757000
   2.99402000 16.17188000 12.46683000
  16.01211000  2.82626000  6.28497000
  15.83109000  2.96847000 12.34290000
   2.85835000 16.29593000  6.25992000
   6.40454000 16.14008000 16.11207000
  12.42751000  2.96879000  2.91331000
   6.28641000  2.87663000  2.83720000
  12.39459000 16.20281000 15.97327000
  12.35533000  3.02008000 15.83367000
   6.30053000 16.30456000  2.68482000
  12.33691000 16.09224000  2.77466000
   6.33064000  2.92444000 15.92810000
  15.86983000  6.51457000 15.81903000
   2.91901000 12.67746000  2.87807000
   2.81854000  6.42581000  2.86982000
  15.85530000 12.63758000 15.91760000
  15.82610000 12.57678000  2.91163000
   2.83172000  6.44008000 15.97031000
   2.97931000 12.57912000 15.87516000
  15.99961000  6.41306000  2.85877000
  15.22492000 15.54558000  5.14122000
   3.47280000  3.58626000 13.60395000
   3.40345000  3.48562000  5.14651000
  15.25857000 15.55170000 13.61728000
   3.58832000 15.56654000 13.66259000
  15.39000000  3.49004000  5.14568000
  15.23564000  3.61129000 13.50811000
   3.46533000 15.67938000  5.08012000
   5.25350000 15.54000000 15.43306000
  13.63039000  3.55906000  3.48574000
   5.11239000  3.49995000  3.43539000
  13.56423000 15.57743000 15.35455000
  13.52643000  3.63610000 15.22214000
   5.14955000 15.67667000  3.33451000
  13.52047000 15.50985000  3.41009000
   5.18016000  3.57846000 15.31705000
  15.24828000  5.34178000 15.20455000
   3.49962000 13.89999000  3.42976000
   3.40751000  5.22281000  3.45577000
  15.24764000 13.82976000 15.32683000
  15.22121000 13.78093000  3.47540000
   3.45691000  5.28079000 15.33589000
   3.58530000 13.78489000 15.31517000
  15.37647000  5.24101000  3.47232000
   6.97674000 11.90692000 18.60225000
  16.25432000 17.50236000  7.91706000
   2.54707000  1.59507000 10.84793000
   2.49651000  1.50139000  7.92193000
  16.27247000 17.48814000 10.83755000
   2.62246000 17.48830000 10.84597000
  16.46392000  1.39164000  7.78488000
  16.17692000  1.61283000 10.75302000
   2.53648000 17.58341000  7.91720000
   8.08631000 16.37892000 17.36211000
  10.77352000  2.61844000  1.64633000
   7.85617000  2.42905000  1.48924000
  10.83025000 16.61851000 17.32915000
  10.76417000  2.63587000 17.16933000
   7.91742000 16.66246000  1.36818000
  10.71406000 16.39349000  1.46564000
   7.88116000  2.45595000 17.29296000
  17.21494000  8.11529000 16.20501000
   1.62205000 11.03135000  2.57309000
   1.54067000  8.08434000  2.53595000
  17.19742000 11.03421000 16.26798000
  17.16976000 10.97286000  2.58443000
   1.44343000  7.97691000 16.44974000
   1.67174000 10.94249000 16.19052000
  17.29480000  8.06275000  2.53357000
  17.21532000 16.52343000 10.83638000
   1.52553000  2.43344000  7.94090000
   1.57271000  2.52473000 10.83347000
  17.22693000 16.55674000  7.89216000
  17.32028000  2.42785000  7.89894000
   1.69852000 16.50312000 10.81734000
   1.49476000 16.72609000  7.83371000
  17.16928000  2.52494000 10.76850000
  16.47570000  7.94526000  1.46443000
   2.59073000 10.95674000 17.17968000
   2.48679000  8.05213000 17.30501000
  16.18621000 10.90634000  1.66219000
   2.57381000 11.01304000  1.61695000
  16.29443000  8.07552000 17.19956000
  16.23611000 11.00549000 17.21417000
   2.48760000  8.07328000  1.57720000
   7.86396000 17.67954000  2.25381000
  10.77618000  1.66580000 16.23085000
   7.84144000  1.49357000 16.34194000
  10.71528000 17.40794000  2.36746000
  10.74207000 17.49404000 16.30376000
   7.90414000  1.54630000  2.50960000
  10.83164000  1.62503000  2.55905000
   7.87311000 17.56204000 16.73505000
  15.39002000 17.27694000  6.93716000
   3.38076000  1.84599000 11.84153000
   3.31681000  1.73966000  6.91008000
  15.42485000 17.27787000 11.83012000
   3.44086000 17.29970000 11.86836000
  15.63458000  1.62126000  6.76803000
  15.32717000  1.87013000 11.73382000
   3.39594000 17.33550000  6.94582000
   7.19655000 15.48717000 17.00363000
  11.76253000  3.46924000  1.85046000
   6.84606000  3.26961000  1.67380000
  11.84771000 15.80488000 17.14539000
  11.74200000  3.49248000 16.94014000
   6.94912000 15.79635000  1.60983000
  11.70688000 15.56702000  1.69852000
   6.94300000  3.35679000 17.05291000
  16.96855000  7.14625000 15.33656000
   1.81905000 12.06538000  3.37339000
   1.72504000  7.05868000  3.35436000
  16.97883000 12.04655000 15.44639000
  16.96329000 12.00995000  3.37617000
   1.64045000  6.96496000 15.60624000
   1.89616000 11.95125000 15.36385000
  17.01778000  7.11868000  3.41268000
  16.98679000 15.67961000 11.82883000
   1.70298000  3.28732000  6.94580000
   1.76260000  3.38845000 11.81471000
  16.99224000 15.71637000  6.89162000
  17.06057000  3.33220000  6.97607000
   1.91264000 15.67017000 11.82268000
   1.67689000 15.91301000  6.79508000
  16.97319000  3.38229000 11.75258000
  15.65795000  6.90932000  1.64950000
   3.41647000 11.97116000 17.00151000
   3.36165000  7.10435000 17.02702000
  15.33581000 11.90162000  1.84835000
   3.39499000 12.03430000  1.78864000
  15.44850000  7.07712000 16.97695000
  15.38670000 11.99960000 17.01437000
   3.29600000  7.04140000  1.76332000
   6.84982000 17.47517000  3.08461000
  11.76604000  1.88799000 15.38360000
   6.87461000  1.76812000 15.47873000
  11.73082000 17.22906000  3.19053000
  11.72007000 17.25285000 15.44746000
   6.92891000  1.80466000  3.36304000
  11.85966000  1.82609000  3.36324000
   6.80771000 17.41960000 15.94552000
   0.04074000 19.04039000  9.49934000
   9.62896000  0.11095000  0.04217000
   0.02728000  9.65450000  0.04315000
   9.39500000 14.53378000  0.07259000
 


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


 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   187886. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41564. kBytes
   fftplans  :      14051. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48126. kBytes
 
     INWAV:  cpu time    5.3246: real time    5.3347
 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          818 (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    0.0184: real time    0.0184


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


    POTLOK:  cpu time    0.9023: real time    0.9028
    SETDIJ:  cpu time    0.0478: real time    0.0478
    TRIAL :  cpu time   17.6711: real time   17.6949
    CORREC:  cpu time    5.9615: real time    5.9632
    CHARGE:  cpu time    2.0245: real time    2.0250
    --------------------------------------------
      LOOP:  cpu time   26.6237: real time   26.6504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1597470E+04  (-0.1495627E-08)
 number of electron     879.0000029 magnetization       3.0000000
 augmentation part       43.0082027 magnetization       1.6518100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       548.01531145
  Ewald energy   TEWEN  =     51541.08184422
  -Hartree energ DENC   =    -87613.87252540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2685.88254238
  PAW double counting   =     84759.43581885   -84691.30909999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10340.09536027
  atomic energy  EATOM  =     41513.39150301
  ---------------------------------------------------
  free energy    TOTEN  =     -1597.46996576 eV

  energy without entropy =    -1597.46996576  energy(sigma->0) =    -1597.46996576


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




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


    POTLOK:  cpu time    0.8664: real time    0.8666
    SETDIJ:  cpu time    0.0482: real time    0.0482
    TRIAL :  cpu time   17.6900: real time   17.6947
    CORREC:  cpu time    6.0286: real time    6.0305
    CHARGE:  cpu time    1.8718: real time    1.8723
    --------------------------------------------
      LOOP:  cpu time   26.5103: real time   26.5179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3725290E-08  (-0.1028750E-08)
 number of electron     879.0000029 magnetization       3.0000000
 augmentation part       43.0082013 magnetization       1.6518097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       548.01531145
  Ewald energy   TEWEN  =     51541.08184422
  -Hartree energ DENC   =    -87613.87145866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2685.88249621
  PAW double counting   =     84759.43773067   -84691.31086303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10340.09652962
  atomic energy  EATOM  =     41513.39150301
  ---------------------------------------------------
  free energy    TOTEN  =     -1597.46996576 eV

  energy without entropy =    -1597.46996576  energy(sigma->0) =    -1597.46996576


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


  average scaling for gradient   1.0046


 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 -53.9522       2 -53.7661       3 -53.9029       4 -44.2043       5 -44.0837
       6 -43.9082       7 -44.1800       8 -44.0595       9 -44.2931      10 -43.8637
      11 -44.1848      12 -44.0117      13 -44.1210      14 -44.1857      15 -92.7681
      16 -40.0036      17 -40.0637      18 -40.1228      19 -39.7264      20 -39.8744
      21 -40.1327      22 -39.9742      23 -40.0686      24 -40.0323      25 -40.0633
      26 -40.1058      27 -39.7570      28 -39.8649      29 -40.1539      30 -40.0702
      31 -40.0285      32 -39.9620      33 -40.0386      34 -40.1248      35 -39.7219
      36 -39.9169      37 -40.1072      38 -39.9394      39 -40.0775      40 -38.4491
      41 -38.6308      42 -38.5643      43 -38.6528      44 -56.9506      45 -57.0139
      46 -57.0674      47 -56.6675      48 -56.8612      49 -57.0630      50 -56.9051
      51 -57.0297      52 -56.9624      53 -57.0005      54 -57.0331      55 -56.6929
      56 -56.8258      57 -57.0818      58 -57.0099      59 -56.9697      60 -56.8931
      61 -57.0266      62 -57.0676      63 -56.6823      64 -56.9211      65 -57.0416
      66 -56.9046      67 -57.0311      68 -58.5816      69 -58.1704      70 -58.3758
      71 -58.0550      72 -58.1563      73 -58.4920      74 -58.1343      75 -58.5421
      76 -58.6668      77 -58.1889      78 -58.4650      79 -58.1533      80 -58.0959
      81 -58.5783      82 -58.3963      83 -58.5072      84 -58.5399      85 -58.1729
      86 -58.3745      87 -58.0178      88 -58.1523      89 -58.4769      90 -58.1177
      91 -58.5152      92 -57.4166      93 -57.3473      94 -57.4379      95 -57.0749
      96 -57.2890      97 -57.4331      98 -57.2375      99 -57.4697     100 -57.3798
     101 -57.3716     102 -57.4526     103 -57.0970     104 -57.2274     105 -57.4729
     106 -57.3669     107 -57.4163     108 -57.3410     109 -57.3868     110 -57.4609
     111 -57.0673     112 -57.3020     113 -57.4360     114 -57.2517     115 -57.4572
     116 -54.9745     117 -73.5613     118 -73.1546     119 -73.3362     120 -73.0737
     121 -73.1218     122 -73.4612     123 -73.1558     124 -73.5037     125 -74.3087
     126 -73.1414     127 -73.4123     128 -73.5751     129 -73.0716     130 -73.9098
     131 -74.0175     132 -73.4799     133 -73.5485     134 -73.1314     135 -73.3137
     136 -73.0368     137 -73.1356     138 -73.4244     139 -73.1174     140 -73.4735
     141 -73.0855     142 -73.3132     143 -73.1311     144 -73.5662     145 -73.4559
     146 -73.1446     147 -73.5093     148 -73.1208     149 -73.4664     150 -73.0998
     151 -73.4345     152 -73.1416     153 -73.1249     154 -73.5490     155 -73.0309
     156 -73.3127     157 -73.5587     158 -73.0863     159 -73.5264     160 -73.4220
     161 -73.2124     162 -73.4395     163 -73.1695     164 -73.6448     165 -72.4246
     166 -72.0170     167 -72.2051     168 -71.9155     169 -71.9952     170 -72.3387
     171 -71.9859     172 -72.3694     173 -72.5561     174 -72.0438     175 -72.3094
     176 -72.0092     177 -71.9612     178 -72.4014     179 -72.2722     180 -72.3629
     181 -72.3889     182 -72.0061     183 -72.1954     184 -71.8736     185 -72.0019
     186 -72.3185     187 -71.9678     188 -72.3422     189 -71.9139     190 -72.2116
     191 -72.0218     192 -72.4149     193 -72.3324     194 -71.9825     195 -72.3852
     196 -71.9940     197 -72.3620     198 -71.9581     199 -72.3041     200 -71.9939
     201 -72.0037     202 -72.3954     203 -71.8694     204 -72.1923     205 -72.4198
     206 -71.9471     207 -72.3588     208 -72.2794     209 -72.0330     210 -72.2948
     211 -72.0424     212 -72.5433     213 -99.4338     214 -99.1275     215 -99.3974
     216 -78.7363
 
 
 
 E-fermi :  -3.3796     XC(G=0):  -3.8944     alpha+bet : -2.9368


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1456      1.00000
      2     -28.1350      1.00000
      3     -28.1188      1.00000
      4     -28.0983      1.00000
      5     -28.0867      1.00000
      6     -28.0677      1.00000
      7     -27.9586      1.00000
      8     -27.9489      1.00000
      9     -27.9370      1.00000
     10     -26.8378      1.00000
     11     -26.7051      1.00000
     12     -26.5861      1.00000
     13     -26.5815      1.00000
     14     -26.5801      1.00000
     15     -26.5649      1.00000
     16     -26.5553      1.00000
     17     -26.5508      1.00000
     18     -26.5277      1.00000
     19     -26.5221      1.00000
     20     -26.4944      1.00000
     21     -26.4420      1.00000
     22     -26.3975      1.00000
     23     -26.3206      1.00000
     24     -26.2483      1.00000
     25     -26.2426      1.00000
     26     -26.2124      1.00000
     27     -26.2019      1.00000
     28     -26.1914      1.00000
     29     -26.1595      1.00000
     30     -26.1588      1.00000
     31     -26.1555      1.00000
     32     -26.1186      1.00000
     33     -26.0737      1.00000
     34     -21.8907      1.00000
     35     -21.6985      1.00000
     36     -21.6451      1.00000
     37     -21.6125      1.00000
     38     -21.6022      1.00000
     39     -21.5899      1.00000
     40     -21.5479      1.00000
     41     -21.5296      1.00000
     42     -21.5232      1.00000
     43     -21.4969      1.00000
     44     -21.4877      1.00000
     45     -21.4745      1.00000
     46     -21.4042      1.00000
     47     -21.3689      1.00000
     48     -21.3174      1.00000
     49     -21.2653      1.00000
     50     -21.2543      1.00000
     51     -21.2269      1.00000
     52     -21.2082      1.00000
     53     -21.1992      1.00000
     54     -21.1719      1.00000
     55     -21.1709      1.00000
     56     -21.1693      1.00000
     57     -21.1166      1.00000
     58     -21.0735      1.00000
     59     -20.3694      1.00000
     60     -20.3440      1.00000
     61     -20.3274      1.00000
     62     -20.3193      1.00000
     63     -20.2707      1.00000
     64     -20.2558      1.00000
     65     -20.2043      1.00000
     66     -19.9814      1.00000
     67     -19.9675      1.00000
     68     -19.9157      1.00000
     69     -19.8873      1.00000
     70     -19.8388      1.00000
     71     -19.8210      1.00000
     72     -19.7969      1.00000
     73     -19.7928      1.00000
     74     -19.7411      1.00000
     75     -19.6754      1.00000
     76     -19.6630      1.00000
     77     -19.6582      1.00000
     78     -19.5948      1.00000
     79     -19.5071      1.00000
     80     -19.4827      1.00000
     81     -19.4810      1.00000
     82     -19.4050      1.00000
     83     -19.2791      1.00000
     84     -19.1300      1.00000
     85     -19.0003      1.00000
     86     -18.9431      1.00000
     87     -18.9369      1.00000
     88     -18.9167      1.00000
     89     -18.8614      1.00000
     90     -18.8406      1.00000
     91     -18.7939      1.00000
     92     -18.7476      1.00000
     93     -18.6042      1.00000
     94     -17.1058      1.00000
     95     -17.0909      1.00000
     96     -17.0846      1.00000
     97     -17.0775      1.00000
     98     -17.0716      1.00000
     99     -17.0173      1.00000
    100     -17.0107      1.00000
    101     -17.0026      1.00000
    102     -16.9932      1.00000
    103     -16.9813      1.00000
    104     -16.9454      1.00000
    105     -16.9295      1.00000
    106     -16.8522      1.00000
    107     -16.8510      1.00000
    108     -16.7190      1.00000
    109     -16.6831      1.00000
    110     -14.7579      1.00000
    111     -14.7344      1.00000
    112     -14.7062      1.00000
    113     -14.7003      1.00000
    114     -14.6860      1.00000
    115     -14.6843      1.00000
    116     -14.6679      1.00000
    117     -14.6673      1.00000
    118     -14.6540      1.00000
    119     -14.6359      1.00000
    120     -14.6179      1.00000
    121     -14.6048      1.00000
    122     -14.5594      1.00000
    123     -14.5503      1.00000
    124     -14.3989      1.00000
    125     -14.3573      1.00000
    126     -14.3540      1.00000
    127     -14.3428      1.00000
    128     -14.3398      1.00000
    129     -14.3055      1.00000
    130     -14.2719      1.00000
    131     -14.2032      1.00000
    132     -14.1871      1.00000
    133     -14.1772      1.00000
    134     -14.1028      1.00000
    135     -14.0807      1.00000
    136     -14.0486      1.00000
    137     -14.0278      1.00000
    138     -14.0068      1.00000
    139     -13.9792      1.00000
    140     -13.9465      1.00000
    141     -13.9079      1.00000
    142     -13.8162      1.00000
    143     -13.8030      1.00000
    144     -13.7471      1.00000
    145     -13.7414      1.00000
    146     -13.7341      1.00000
    147     -13.6878      1.00000
    148     -13.6826      1.00000
    149     -13.6605      1.00000
    150     -13.6437      1.00000
    151     -13.6212      1.00000
    152     -13.5952      1.00000
    153     -13.5627      1.00000
    154     -13.5498      1.00000
    155     -13.5378      1.00000
    156     -13.5061      1.00000
    157     -13.4127      1.00000
    158     -13.3810      1.00000
    159     -12.6482      1.00000
    160     -12.6123      1.00000
    161     -12.5748      1.00000
    162     -12.5615      1.00000
    163     -12.5416      1.00000
    164     -12.5191      1.00000
    165     -12.4865      1.00000
    166     -12.4855      1.00000
    167     -12.4670      1.00000
    168     -12.4464      1.00000
    169     -12.4349      1.00000
    170     -12.3832      1.00000
    171     -12.3658      1.00000
    172     -12.3372      1.00000
    173     -12.2362      1.00000
    174     -12.1857      1.00000
    175     -11.7709      1.00000
    176     -11.6282      1.00000
    177     -11.6049      1.00000
    178     -11.5656      1.00000
    179     -11.4775      1.00000
    180     -11.4518      1.00000
    181     -11.3986      1.00000
    182     -11.2658      1.00000
    183     -10.8186      1.00000
    184     -10.7930      1.00000
    185     -10.6121      1.00000
    186     -10.5747      1.00000
    187     -10.5686      1.00000
    188     -10.5330      1.00000
    189     -10.5099      1.00000
    190     -10.4923      1.00000
    191     -10.4685      1.00000
    192     -10.4359      1.00000
    193     -10.4301      1.00000
    194     -10.4213      1.00000
    195     -10.3891      1.00000
    196     -10.3799      1.00000
    197     -10.3497      1.00000
    198     -10.3049      1.00000
    199     -10.2706      1.00000
    200     -10.2234      1.00000
    201     -10.2103      1.00000
    202     -10.1558      1.00000
    203     -10.1277      1.00000
    204     -10.0519      1.00000
    205     -10.0316      1.00000
    206     -10.0158      1.00000
    207      -9.9973      1.00000
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    550       3.2895      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1456      1.00000
      2     -28.1350      1.00000
      3     -28.1188      1.00000
      4     -28.0983      1.00000
      5     -28.0867      1.00000
      6     -28.0677      1.00000
      7     -27.9586      1.00000
      8     -27.9489      1.00000
      9     -27.9370      1.00000
     10     -26.8419      1.00000
     11     -26.6847      1.00000
     12     -26.5861      1.00000
     13     -26.5815      1.00000
     14     -26.5800      1.00000
     15     -26.5697      1.00000
     16     -26.5553      1.00000
     17     -26.5508      1.00000
     18     -26.5277      1.00000
     19     -26.5220      1.00000
     20     -26.4944      1.00000
     21     -26.4420      1.00000
     22     -26.3975      1.00000
     23     -26.2979      1.00000
     24     -26.2483      1.00000
     25     -26.2425      1.00000
     26     -26.2124      1.00000
     27     -26.2019      1.00000
     28     -26.1914      1.00000
     29     -26.1595      1.00000
     30     -26.1587      1.00000
     31     -26.1555      1.00000
     32     -26.1186      1.00000
     33     -26.0737      1.00000
     34     -21.8640      1.00000
     35     -21.6609      1.00000
     36     -21.6278      1.00000
     37     -21.6125      1.00000
     38     -21.6022      1.00000
     39     -21.5895      1.00000
     40     -21.5479      1.00000
     41     -21.5296      1.00000
     42     -21.5232      1.00000
     43     -21.4958      1.00000
     44     -21.4877      1.00000
     45     -21.4042      1.00000
     46     -21.3689      1.00000
     47     -21.3106      1.00000
     48     -21.2652      1.00000
     49     -21.2543      1.00000
     50     -21.2269      1.00000
     51     -21.2082      1.00000
     52     -21.1992      1.00000
     53     -21.1719      1.00000
     54     -21.1707      1.00000
     55     -21.1693      1.00000
     56     -21.1166      1.00000
     57     -21.0735      1.00000
     58     -20.3681      1.00000
     59     -20.3419      1.00000
     60     -20.3274      1.00000
     61     -20.3194      1.00000
     62     -20.2749      1.00000
     63     -20.2567      1.00000
     64     -20.2043      1.00000
     65     -19.9793      1.00000
     66     -19.9637      1.00000
     67     -19.9158      1.00000
     68     -19.8861      1.00000
     69     -19.8393      1.00000
     70     -19.8244      1.00000
     71     -19.7991      1.00000
     72     -19.7929      1.00000
     73     -19.7410      1.00000
     74     -19.6790      1.00000
     75     -19.6661      1.00000
     76     -19.6590      1.00000
     77     -19.6439      1.00000
     78     -19.5921      1.00000
     79     -19.5025      1.00000
     80     -19.4815      1.00000
     81     -19.4733      1.00000
     82     -19.4048      1.00000
     83     -19.2774      1.00000
     84     -19.1299      1.00000
     85     -18.9944      1.00000
     86     -18.9414      1.00000
     87     -18.9347      1.00000
     88     -18.9151      1.00000
     89     -18.8612      1.00000
     90     -18.8375      1.00000
     91     -18.7941      1.00000
     92     -18.7455      1.00000
     93     -18.5993      1.00000
     94     -17.1023      1.00000
     95     -17.0908      1.00000
     96     -17.0846      1.00000
     97     -17.0775      1.00000
     98     -17.0716      1.00000
     99     -17.0175      1.00000
    100     -17.0106      1.00000
    101     -17.0018      1.00000
    102     -16.9931      1.00000
    103     -16.9815      1.00000
    104     -16.9454      1.00000
    105     -16.9296      1.00000
    106     -16.8522      1.00000
    107     -16.8510      1.00000
    108     -16.7142      1.00000
    109     -16.6828      1.00000
    110     -14.7522      1.00000
    111     -14.7325      1.00000
    112     -14.7036      1.00000
    113     -14.6985      1.00000
    114     -14.6856      1.00000
    115     -14.6844      1.00000
    116     -14.6674      1.00000
    117     -14.6666      1.00000
    118     -14.6539      1.00000
    119     -14.6356      1.00000
    120     -14.6170      1.00000
    121     -14.6049      1.00000
    122     -14.5594      1.00000
    123     -14.5503      1.00000
    124     -14.3975      1.00000
    125     -14.3526      1.00000
    126     -14.3510      1.00000
    127     -14.3405      1.00000
    128     -14.3354      1.00000
    129     -14.3054      1.00000
    130     -14.2712      1.00000
    131     -14.2017      1.00000
    132     -14.1827      1.00000
    133     -14.1763      1.00000
    134     -14.1001      1.00000
    135     -14.0808      1.00000
    136     -14.0452      1.00000
    137     -14.0238      1.00000
    138     -14.0075      1.00000
    139     -13.9770      1.00000
    140     -13.9418      1.00000
    141     -13.9076      1.00000
    142     -13.8129      1.00000
    143     -13.8028      1.00000
    144     -13.7459      1.00000
    145     -13.7337      1.00000
    146     -13.7291      1.00000
    147     -13.6864      1.00000
    148     -13.6813      1.00000
    149     -13.6602      1.00000
    150     -13.6436      1.00000
    151     -13.6209      1.00000
    152     -13.5948      1.00000
    153     -13.5621      1.00000
    154     -13.5496      1.00000
    155     -13.5377      1.00000
    156     -13.5054      1.00000
    157     -13.4058      1.00000
    158     -13.3782      1.00000
    159     -12.6440      1.00000
    160     -12.6121      1.00000
    161     -12.5721      1.00000
    162     -12.5603      1.00000
    163     -12.5398      1.00000
    164     -12.5183      1.00000
    165     -12.4864      1.00000
    166     -12.4855      1.00000
    167     -12.4656      1.00000
    168     -12.4454      1.00000
    169     -12.4336      1.00000
    170     -12.3831      1.00000
    171     -12.3655      1.00000
    172     -12.3365      1.00000
    173     -12.2282      1.00000
    174     -12.1833      1.00000
    175     -11.7651      1.00000
    176     -11.6237      1.00000
    177     -11.6039      1.00000
    178     -11.5618      1.00000
    179     -11.4765      1.00000
    180     -11.4477      1.00000
    181     -11.3974      1.00000
    182     -11.2552      1.00000
    183     -10.7927      1.00000
    184     -10.7636      1.00000
    185     -10.6040      1.00000
    186     -10.5725      1.00000
    187     -10.5671      1.00000
    188     -10.5329      1.00000
    189     -10.5094      1.00000
    190     -10.4891      1.00000
    191     -10.4683      1.00000
    192     -10.4325      1.00000
    193     -10.4291      1.00000
    194     -10.4200      1.00000
    195     -10.3873      1.00000
    196     -10.3777      1.00000
    197     -10.3490      1.00000
    198     -10.2956      1.00000
    199     -10.2680      1.00000
    200     -10.2184      1.00000
    201     -10.2080      1.00000
    202     -10.1516      1.00000
    203     -10.1185      1.00000
    204     -10.0512      1.00000
    205     -10.0157      1.00000
    206      -9.9977      1.00000
    207      -9.9910      1.00000
    208      -9.9659      1.00000
    209      -9.9482      1.00000
    210      -9.9251      1.00000
    211      -9.9151      1.00000
    212      -9.9061      1.00000
    213      -9.8879      1.00000
    214      -9.8812      1.00000
    215      -9.8663      1.00000
    216      -9.8591      1.00000
    217      -9.8483      1.00000
    218      -9.8225      1.00000
    219      -9.8071      1.00000
    220      -9.7981      1.00000
    221      -9.7682      1.00000
    222      -9.7554      1.00000
    223      -9.7514      1.00000
    224      -9.7293      1.00000
    225      -9.7133      1.00000
    226      -9.6949      1.00000
    227      -9.6719      1.00000
    228      -9.6390      1.00000
    229      -9.5867      1.00000
    230      -9.5592      1.00000
    231      -9.4336      1.00000
    232      -9.3324      1.00000
    233      -9.3248      1.00000
    234      -9.3050      1.00000
    235      -9.2966      1.00000
    236      -9.2638      1.00000
    237      -9.2404      1.00000
    238      -9.2202      1.00000
    239      -9.1979      1.00000
    240      -9.1698      1.00000
    241      -9.1470      1.00000
    242      -8.9918      1.00000
    243      -8.7076      1.00000
    244      -8.6830      1.00000
    245      -8.5820      1.00000
    246      -8.5475      1.00000
    247      -8.5354      1.00000
    248      -8.5105      1.00000
    249      -8.4867      1.00000
    250      -8.4029      1.00000
    251      -8.3755      1.00000
    252      -8.2583      1.00000
    253      -8.2227      1.00000
    254      -8.1908      1.00000
    255      -8.0975      1.00000
    256      -8.0727      1.00000
    257      -8.0393      1.00000
    258      -8.0195      1.00000
    259      -7.9947      1.00000
    260      -7.9685      1.00000
    261      -7.9498      1.00000
    262      -7.9345      1.00000
    263      -7.9075      1.00000
    264      -7.8867      1.00000
    265      -7.8767      1.00000
    266      -7.8608      1.00000
    267      -7.8306      1.00000
    268      -7.8097      1.00000
    269      -7.7734      1.00000
    270      -7.7646      1.00000
    271      -7.7566      1.00000
    272      -7.7069      1.00000
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    274      -7.6054      1.00000
    275      -7.5966      1.00000
    276      -7.5893      1.00000
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    280      -7.4194      1.00000
    281      -7.3264      1.00000
    282      -7.2871      1.00000
    283      -7.2620      1.00000
    284      -7.2520      1.00000
    285      -7.2204      1.00000
    286      -7.2110      1.00000
    287      -7.1628      1.00000
    288      -7.1448      1.00000
    289      -7.0982      1.00000
    290      -7.0827      1.00000
    291      -7.0639      1.00000
    292      -7.0444      1.00000
    293      -6.9690      1.00000
    294      -6.9590      1.00000
    295      -6.9374      1.00000
    296      -6.9051      1.00000
    297      -6.8966      1.00000
    298      -6.8768      1.00000
    299      -6.8671      1.00000
    300      -6.8452      1.00000
    301      -6.8174      1.00000
    302      -6.8113      1.00000
    303      -6.7991      1.00000
    304      -6.7794      1.00000
    305      -6.7577      1.00000
    306      -6.7501      1.00000
    307      -6.7447      1.00000
    308      -6.7300      1.00000
    309      -6.7201      1.00000
    310      -6.6908      1.00000
    311      -6.6707      1.00000
    312      -6.6231      1.00000
    313      -6.5996      1.00000
    314      -6.5575      1.00000
    315      -6.5485      1.00000
    316      -6.5348      1.00000
    317      -6.4824      1.00000
    318      -6.4670      1.00000
    319      -6.4544      1.00000
    320      -6.4307      1.00000
    321      -6.4279      1.00000
    322      -6.4017      1.00000
    323      -6.3902      1.00000
    324      -6.3762      1.00000
    325      -6.3695      1.00000
    326      -6.3642      1.00000
    327      -6.3578      1.00000
    328      -6.3268      1.00000
    329      -6.3205      1.00000
    330      -6.3045      1.00000
    331      -6.2878      1.00000
    332      -6.2741      1.00000
    333      -6.2635      1.00000
    334      -6.2419      1.00000
    335      -6.2241      1.00000
    336      -6.2134      1.00000
    337      -6.2103      1.00000
    338      -6.1942      1.00000
    339      -6.1915      1.00000
    340      -6.1773      1.00000
    341      -6.1621      1.00000
    342      -6.1406      1.00000
    343      -6.1377      1.00000
    344      -6.1233      1.00000
    345      -6.0578      1.00000
    346      -6.0403      1.00000
    347      -5.9952      1.00000
    348      -5.9849      1.00000
    349      -5.9586      1.00000
    350      -5.9446      1.00000
    351      -5.9244      1.00000
    352      -5.9125      1.00000
    353      -5.9061      1.00000
    354      -5.8897      1.00000
    355      -5.8788      1.00000
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    360      -5.7899      1.00000
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    362      -5.7628      1.00000
    363      -5.7559      1.00000
    364      -5.7254      1.00000
    365      -5.7100      1.00000
    366      -5.6688      1.00000
    367      -5.6395      1.00000
    368      -5.6067      1.00000
    369      -5.5921      1.00000
    370      -5.5442      1.00000
    371      -5.5297      1.00000
    372      -5.5078      1.00000
    373      -5.4969      1.00000
    374      -5.4830      1.00000
    375      -5.4662      1.00000
    376      -5.4009      1.00000
    377      -5.3576      1.00000
    378      -5.3399      1.00000
    379      -5.3358      1.00000
    380      -5.3230      1.00000
    381      -5.3108      1.00000
    382      -5.2977      1.00000
    383      -5.2791      1.00000
    384      -5.2736      1.00000
    385      -5.2409      1.00000
    386      -5.2007      1.00000
    387      -5.1823      1.00000
    388      -5.1707      1.00000
    389      -5.1642      1.00000
    390      -5.1349      1.00000
    391      -5.1189      1.00000
    392      -5.0905      1.00000
    393      -5.0871      1.00000
    394      -5.0625      1.00000
    395      -5.0597      1.00000
    396      -5.0558      1.00000
    397      -5.0291      1.00000
    398      -5.0056      1.00000
    399      -4.9917      1.00000
    400      -4.9698      1.00000
    401      -4.9601      1.00000
    402      -4.9405      1.00000
    403      -4.9329      1.00000
    404      -4.9193      1.00000
    405      -4.9076      1.00000
    406      -4.8923      1.00000
    407      -4.8563      1.00000
    408      -4.8468      1.00000
    409      -4.8380      1.00000
    410      -4.8248      1.00000
    411      -4.8147      1.00000
    412      -4.7986      1.00000
    413      -4.7650      1.00000
    414      -4.7528      1.00000
    415      -4.7458      1.00000
    416      -4.7288      1.00000
    417      -4.6977      1.00000
    418      -4.6182      1.00000
    419      -4.5918      1.00000
    420      -4.5709      1.00000
    421      -4.5300      1.00000
    422      -4.3743      1.00000
    423      -4.1042      1.00000
    424      -4.0955      1.00000
    425      -4.0605      1.00000
    426      -4.0317      1.00000
    427      -4.0186      1.00000
    428      -3.9516      1.00000
    429      -3.9192      1.00000
    430      -3.9086      1.00000
    431      -3.8937      1.00000
    432      -3.8870      1.00000
    433      -3.8766      1.00000
    434      -3.8141      1.00000
    435      -3.7761      1.00000
    436      -3.7574      1.00000
    437      -3.6299      1.00000
    438      -3.6129      1.00000
    439      -2.5254      0.00000
    440      -2.3011      0.00000
    441      -1.8913      0.00000
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    443      -0.6084      0.00000
    444      -0.5725      0.00000
    445      -0.4956      0.00000
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    447      -0.4068      0.00000
    448      -0.3775      0.00000
    449      -0.3458      0.00000
    450      -0.3391      0.00000
    451      -0.3217      0.00000
    452      -0.2598      0.00000
    453      -0.2390      0.00000
    454      -0.2072      0.00000
    455      -0.1975      0.00000
    456      -0.1915      0.00000
    457      -0.1749      0.00000
    458      -0.1206      0.00000
    459      -0.1100      0.00000
    460      -0.0644      0.00000
    461      -0.0521      0.00000
    462      -0.0137      0.00000
    463      -0.0102      0.00000
    464       0.0281      0.00000
    465       0.0402      0.00000
    466       0.0451      0.00000
    467       0.0806      0.00000
    468       0.0957      0.00000
    469       0.1071      0.00000
    470       0.1626      0.00000
    471       0.2192      0.00000
    472       0.2374      0.00000
    473       0.2548      0.00000
    474       0.2781      0.00000
    475       0.3384      0.00000
    476       0.3634      0.00000
    477       0.4501      0.00000
    478       0.4849      0.00000
    479       0.5144      0.00000
    480       0.5351      0.00000
    481       0.5907      0.00000
    482       0.6149      0.00000
    483       0.7166      0.00000
    484       0.7808      0.00000
    485       0.8056      0.00000
    486       0.9164      0.00000
    487       1.0488      0.00000
    488       1.0621      0.00000
    489       1.1048      0.00000
    490       1.1814      0.00000
    491       1.2293      0.00000
    492       1.2511      0.00000
    493       1.2594      0.00000
    494       1.3728      0.00000
    495       1.3767      0.00000
    496       1.4310      0.00000
    497       1.4460      0.00000
    498       1.4694      0.00000
    499       1.4838      0.00000
    500       1.5026      0.00000
    501       1.5178      0.00000
    502       1.5709      0.00000
    503       1.6409      0.00000
    504       1.6971      0.00000
    505       1.9020      0.00000
    506       1.9694      0.00000
    507       1.9769      0.00000
    508       2.0026      0.00000
    509       2.1334      0.00000
    510       2.2003      0.00000
    511       2.3210      0.00000
    512       2.3571      0.00000
    513       2.3833      0.00000
    514       2.4230      0.00000
    515       2.4482      0.00000
    516       2.4701      0.00000
    517       2.4790      0.00000
    518       2.5027      0.00000
    519       2.5324      0.00000
    520       2.5390      0.00000
    521       2.5674      0.00000
    522       2.6353      0.00000
    523       2.6713      0.00000
    524       2.7053      0.00000
    525       2.7593      0.00000
    526       2.8565      0.00000
    527       2.8814      0.00000
    528       2.8945      0.00000
    529       2.9628      0.00000
    530       2.9834      0.00000
    531       3.0040      0.00000
    532       3.0176      0.00000
    533       3.0452      0.00000
    534       3.0583      0.00000
    535       3.0696      0.00000
    536       3.0823      0.00000
    537       3.1030      0.00000
    538       3.1103      0.00000
    539       3.1175      0.00000
    540       3.1251      0.00000
    541       3.1612      0.00000
    542       3.1729      0.00000
    543       3.1852      0.00000
    544       3.1984      0.00000
    545       3.2273      0.00000
    546       3.2389      0.00000
    547       3.2546      0.00000
    548       3.2736      0.00000
    549       3.2859      0.00000
    550       3.3266      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-30.488   0.001  -0.004   5.060  -0.000   0.002   0.005   0.015
  0.001 -30.490   0.001  -0.000   5.061  -0.000  -0.020  -0.064
 -0.004   0.001 -30.490   0.002  -0.000   5.061   0.004   0.014
  5.060  -0.000   0.002   5.674   0.000  -0.000  -0.000   0.000
 -0.000   5.061  -0.000   0.000   5.674   0.000   0.002   0.000
  0.002  -0.000   5.061  -0.000   0.000   5.674  -0.000   0.000
  0.005  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.015  -0.064   0.014   0.000   0.000   0.000   7.111  35.163
 pseudopotential strength for first ion, spin component:           2
-30.488   0.001  -0.004   5.060  -0.000   0.002   0.005   0.015
  0.001 -30.490   0.001  -0.000   5.061  -0.000  -0.020  -0.064
 -0.004   0.001 -30.490   0.002  -0.000   5.061   0.004   0.014
  5.060  -0.000   0.002   5.674   0.000  -0.000  -0.000   0.000
 -0.000   5.061  -0.000   0.000   5.674   0.000   0.002   0.000
  0.002  -0.000   5.061  -0.000   0.000   5.674  -0.000   0.000
  0.005  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.015  -0.064   0.014   0.000   0.000   0.000   7.111  35.163
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.000  -0.015   0.005
 -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  -0.014   0.005
 -0.005  -0.000   0.000   0.008  -0.000  -0.000  -0.008   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   0.008  -0.007   0.000
 -0.015   0.065  -0.014  -0.008   0.045  -0.007   0.224  -0.001
  0.005  -0.022   0.005   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.963   0.000   5.988
  2        0.026   5.964   0.000   5.991
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.339
  5        0.143   0.148   0.052   0.343
  6        0.146   0.157   0.057   0.360
  7        0.141   0.145   0.051   0.338
  8        0.143   0.148   0.053   0.343
  9        0.139   0.142   0.050   0.331
 10        0.149   0.159   0.058   0.366
 11        0.142   0.147   0.052   0.340
 12        0.143   0.149   0.053   0.346
 13        0.141   0.150   0.054   0.346
 14        0.141   0.148   0.053   0.342
 15        0.456   0.673   7.233   8.361
 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        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.638   0.048   0.000   0.686
 26        0.637   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.685
 31        0.638   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.636   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.635   0.045   0.000   0.680
 41        0.641   0.043   0.000   0.684
 42        0.638   0.044   0.000   0.682
 43        0.641   0.043   0.000   0.684
 44        0.870   1.772   0.000   2.642
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.772   0.000   2.642
 48        0.870   1.770   0.000   2.641
 49        0.869   1.771   0.000   2.640
 50        0.869   1.771   0.000   2.640
 51        0.870   1.771   0.000   2.641
 52        0.867   1.766   0.000   2.633
 53        0.872   1.776   0.000   2.648
 54        0.872   1.778   0.000   2.649
 55        0.869   1.770   0.000   2.639
 56        0.872   1.776   0.000   2.647
 57        0.869   1.770   0.000   2.639
 58        0.867   1.767   0.000   2.634
 59        0.872   1.778   0.000   2.650
 60        0.869   1.772   0.000   2.641
 61        0.870   1.770   0.000   2.639
 62        0.869   1.771   0.000   2.641
 63        0.869   1.770   0.000   2.638
 64        0.870   1.770   0.000   2.640
 65        0.869   1.771   0.000   2.640
 66        0.870   1.771   0.000   2.640
 67        0.869   1.771   0.000   2.640
 68        0.874   1.763   0.000   2.637
 69        0.876   1.781   0.000   2.657
 70        0.876   1.778   0.000   2.653
 71        0.874   1.771   0.000   2.645
 72        0.872   1.769   0.000   2.642
 73        0.876   1.774   0.000   2.650
 74        0.875   1.777   0.000   2.652
 75        0.875   1.768   0.000   2.643
 76        0.872   1.762   0.000   2.635
 77        0.875   1.780   0.000   2.655
 78        0.876   1.775   0.000   2.651
 79        0.872   1.769   0.000   2.641
 80        0.875   1.778   0.000   2.653
 81        0.874   1.769   0.000   2.642
 82        0.871   1.770   0.000   2.641
 83        0.876   1.773   0.000   2.649
 84        0.875   1.765   0.000   2.641
 85        0.874   1.776   0.000   2.650
 86        0.874   1.773   0.000   2.647
 87        0.874   1.771   0.000   2.645
 88        0.874   1.776   0.000   2.650
 89        0.875   1.770   0.000   2.645
 90        0.874   1.775   0.000   2.649
 91        0.875   1.769   0.000   2.644
 92        0.860   1.784   0.000   2.644
 93        0.864   1.792   0.000   2.656
 94        0.864   1.792   0.000   2.655
 95        0.862   1.786   0.000   2.648
 96        0.861   1.780   0.000   2.640
 97        0.863   1.792   0.000   2.655
 98        0.863   1.790   0.000   2.653
 99        0.861   1.786   0.000   2.648
100        0.860   1.784   0.000   2.644
101        0.864   1.790   0.000   2.654
102        0.863   1.792   0.000   2.656
103        0.861   1.784   0.000   2.645
104        0.864   1.790   0.000   2.654
105        0.861   1.785   0.000   2.646
106        0.861   1.782   0.000   2.643
107        0.863   1.793   0.000   2.656
108        0.861   1.787   0.000   2.648
109        0.862   1.784   0.000   2.646
110        0.862   1.785   0.000   2.646
111        0.862   1.785   0.000   2.647
112        0.863   1.787   0.000   2.649
113        0.862   1.786   0.000   2.648
114        0.863   1.786   0.000   2.649
115        0.861   1.786   0.000   2.648
116        0.841   1.807   0.000   2.647
117        1.267   2.574   0.000   3.840
118        1.264   2.586   0.000   3.850
119        1.266   2.581   0.000   3.846
120        1.263   2.586   0.000   3.849
121        1.263   2.581   0.000   3.844
122        1.265   2.575   0.000   3.840
123        1.262   2.585   0.000   3.848
124        1.268   2.575   0.000   3.843
125        1.251   2.582   0.000   3.834
126        1.264   2.586   0.000   3.851
127        1.267   2.583   0.000   3.850
128        1.254   2.572   0.000   3.826
129        1.264   2.589   0.000   3.854
130        1.257   2.567   0.000   3.825
131        1.248   2.580   0.000   3.828
132        1.268   2.581   0.000   3.849
133        1.267   2.574   0.000   3.841
134        1.264   2.582   0.000   3.846
135        1.266   2.579   0.000   3.845
136        1.263   2.585   0.000   3.848
137        1.264   2.584   0.000   3.847
138        1.265   2.573   0.000   3.838
139        1.262   2.584   0.000   3.846
140        1.268   2.575   0.000   3.843
141        1.262   2.586   0.000   3.849
142        1.267   2.587   0.000   3.854
143        1.265   2.591   0.000   3.856
144        1.266   2.568   0.000   3.834
145        1.269   2.586   0.000   3.854
146        1.262   2.579   0.000   3.841
147        1.265   2.575   0.000   3.840
148        1.265   2.591   0.000   3.856
149        1.265   2.575   0.000   3.840
150        1.264   2.584   0.000   3.848
151        1.268   2.578   0.000   3.846
152        1.263   2.585   0.000   3.848
153        1.264   2.584   0.000   3.848
154        1.266   2.576   0.000   3.842
155        1.263   2.586   0.000   3.849
156        1.266   2.580   0.000   3.846
157        1.268   2.577   0.000   3.844
158        1.263   2.581   0.000   3.845
159        1.265   2.579   0.000   3.844
160        1.266   2.572   0.000   3.838
161        1.263   2.586   0.000   3.848
162        1.267   2.577   0.000   3.844
163        1.263   2.583   0.000   3.846
164        1.267   2.563   0.000   3.830
165        1.280   2.561   0.000   3.841
166        1.279   2.569   0.000   3.847
167        1.279   2.566   0.000   3.845
168        1.279   2.567   0.000   3.846
169        1.278   2.566   0.000   3.844
170        1.279   2.561   0.000   3.840
171        1.279   2.565   0.000   3.844
172        1.280   2.564   0.000   3.844
173        1.281   2.563   0.000   3.844
174        1.279   2.570   0.000   3.850
175        1.280   2.567   0.000   3.847
176        1.280   2.569   0.000   3.849
177        1.279   2.571   0.000   3.850
178        1.281   2.563   0.000   3.843
179        1.279   2.568   0.000   3.848
180        1.281   2.567   0.000   3.848
181        1.280   2.561   0.000   3.841
182        1.279   2.567   0.000   3.845
183        1.279   2.566   0.000   3.844
184        1.279   2.566   0.000   3.845
185        1.279   2.568   0.000   3.847
186        1.279   2.562   0.000   3.840
187        1.279   2.565   0.000   3.844
188        1.280   2.564   0.000   3.844
189        1.279   2.566   0.000   3.844
190        1.279   2.570   0.000   3.850
191        1.279   2.571   0.000   3.850
192        1.280   2.559   0.000   3.838
193        1.281   2.569   0.000   3.850
194        1.279   2.564   0.000   3.843
195        1.279   2.561   0.000   3.840
196        1.279   2.571   0.000   3.851
197        1.279   2.562   0.000   3.841
198        1.280   2.569   0.000   3.849
199        1.280   2.566   0.000   3.846
200        1.279   2.567   0.000   3.846
201        1.279   2.568   0.000   3.847
202        1.280   2.561   0.000   3.841
203        1.279   2.566   0.000   3.845
204        1.279   2.567   0.000   3.846
205        1.280   2.564   0.000   3.843
206        1.279   2.567   0.000   3.845
207        1.280   2.562   0.000   3.842
208        1.279   2.568   0.000   3.847
209        1.279   2.564   0.000   3.843
210        1.280   2.565   0.000   3.845
211        1.279   2.568   0.000   3.847
212        1.279   2.560   0.000   3.839
213        1.591   3.627   0.000   5.218
214        1.594   3.630   0.000   5.224
215        1.591   3.626   0.000   5.217
216        1.610   3.180   0.000   4.790
------------------------------------------------
tot      211.801 412.337   7.818 631.956
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.001
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.004   0.060   1.548   1.611
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30       -0.000  -0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000  -0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000  -0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000   0.000   0.000   0.000
 59        0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000  -0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.001  -0.001   0.000  -0.001
 77        0.000   0.000   0.000   0.000
 78        0.000  -0.000   0.000   0.000
 79        0.000   0.000   0.000   0.001
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.001
 82       -0.001  -0.000   0.000  -0.001
 83        0.000  -0.000   0.000  -0.000
 84       -0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106        0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110        0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114       -0.000  -0.000   0.000  -0.000
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.002   0.000   0.003
117       -0.000   0.000   0.000   0.000
118       -0.000  -0.000   0.000  -0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000  -0.000   0.000  -0.000
121       -0.000   0.000   0.000   0.000
122       -0.000  -0.000   0.000  -0.000
123       -0.000  -0.000   0.000  -0.000
124        0.000  -0.000   0.000  -0.000
125       -0.001  -0.006   0.000  -0.007
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.010   0.027   0.000   0.037
129        0.000   0.000   0.000   0.000
130        0.011   0.028   0.000   0.039
131       -0.001  -0.009   0.000  -0.011
132        0.000   0.000   0.000   0.000
133       -0.000   0.000   0.000   0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142       -0.000   0.000   0.000  -0.000
143       -0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000   0.000   0.000   0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000  -0.000   0.000  -0.000
148       -0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157        0.001   0.004   0.000   0.005
158       -0.000   0.000   0.000  -0.000
159       -0.000  -0.000   0.000  -0.000
160       -0.000  -0.003   0.000  -0.003
161        0.001   0.005   0.000   0.006
162       -0.000  -0.000   0.000  -0.000
163       -0.000   0.000   0.000   0.000
164       -0.000  -0.004   0.000  -0.004
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000   0.000   0.000   0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171        0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.001  -0.000   0.000  -0.002
174        0.000   0.000   0.000   0.000
175        0.000   0.000   0.000   0.000
176       -0.001  -0.001   0.000  -0.002
177        0.000   0.000   0.000   0.000
178       -0.000   0.000   0.000  -0.000
179       -0.002  -0.000   0.000  -0.002
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183        0.000   0.000   0.000   0.000
184       -0.000   0.000   0.000   0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191        0.000   0.000   0.000   0.000
192       -0.000  -0.000   0.000  -0.000
193        0.000  -0.000   0.000  -0.000
194        0.000  -0.000   0.000  -0.000
195        0.000  -0.000   0.000  -0.000
196        0.000  -0.000   0.000  -0.000
197        0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203       -0.000  -0.000   0.000  -0.000
204        0.000   0.000   0.000   0.000
205        0.000   0.007   0.000   0.007
206        0.000   0.000   0.000   0.000
207       -0.000   0.000   0.000  -0.000
208       -0.000  -0.004   0.000  -0.004
209        0.000   0.009   0.000   0.009
210        0.000   0.000   0.000   0.000
211       -0.000   0.000   0.000   0.000
212       -0.000  -0.004   0.000  -0.004
213       -0.000  -0.000   0.000  -0.000
214        0.001   0.010   0.000   0.011
215        0.000  -0.000   0.000  -0.000
216        0.011   0.977   0.000   0.988
------------------------------------------------
tot        0.034   1.100   1.548   2.682
 
    FORLOC:  cpu time    0.2490: real time    0.2489
    FORNL :  cpu time   13.2650: real time   13.2677
    STRESS:  cpu time   25.0988: real time   25.1040
    FORCOR:  cpu time    1.0000: real time    1.0002
    OFIELD:  cpu time    0.0017: real time    0.0018

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

         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)  -14.63983

 E6    (eV) :   -10.0141
 E8    (eV) :    -4.6258
 % E8        : 31.60
    FORVDW:  cpu time    1.7782: real time    1.7787

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   548.01531   548.01531   548.01531
  Ewald   20519.46143 18935.65331 12085.65299   245.92947   411.46322   236.05708
  Hartree 32622.61885 30604.80823 24386.44367   310.44341   266.31181   105.15481
  E(xc)   -3573.11883 -3571.42518 -3573.67223    -0.38638     0.79644     0.62857
  Local  -64195.66133-60557.56163-47531.67323  -564.57563  -665.95341  -325.00007
  n-local -1255.36435 -1256.21471 -1251.62576     0.58444    -3.09373    -1.02259
  augment   292.49154   288.97865   291.18308    -0.18170     0.45184    -3.14854
  Kinetic 15051.85146 15015.73994 15056.36462     8.64522   -10.06263   -14.39680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.00424    -7.04567    -6.91704    -0.04136     0.03064     0.01364
  -------------------------------------------------------------------------------------
  Total       3.28983     0.94825     3.77142     0.41747    -0.05583    -1.71389
  in kB       0.78709     0.22687     0.90231     0.09988    -0.01336    -0.41005
  external pressure =        0.64 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
 -----------------------------------------------------------------------------------------------
   -.198E+02 -.204E+02 0.308E+03   0.187E+02 0.193E+02 -.303E+03   0.105E+01 0.114E+01 -.489E+01
   0.357E+03 -.636E+02 -.268E+01   -.352E+03 0.639E+02 0.160E+01   -.502E+01 -.272E+00 0.107E+01
   -.205E+02 0.318E+03 -.144E+02   0.191E+02 -.313E+03 0.136E+02   0.139E+01 -.488E+01 0.772E+00
   0.113E+03 -.208E+01 -.151E+02   -.112E+03 0.193E+01 0.157E+02   -.156E+01 0.189E+00 -.655E+00
   -.111E+03 -.563E+00 -.132E+02   0.109E+03 0.574E+00 0.134E+02   0.149E+01 -.131E-01 -.277E+00
   -.162E+02 -.126E+03 -.171E+01   0.166E+02 0.124E+03 0.166E+01   -.470E+00 0.193E+01 0.604E-01
   -.723E+00 -.131E+02 0.117E+03   0.639E+00 0.136E+02 -.116E+03   0.108E+00 -.630E+00 -.155E+01
   0.286E+00 -.109E+02 -.115E+03   -.264E+00 0.111E+02 0.114E+03   -.239E-01 -.221E+00 0.148E+01
   -.298E+01 0.115E+03 -.149E+02   0.292E+01 -.114E+03 0.156E+02   0.768E-01 -.167E+01 -.733E+00
   -.878E-01 -.109E+03 -.133E+02   0.121E+00 0.108E+03 0.135E+02   -.345E-01 0.155E+01 -.229E+00
   0.112E+03 -.943E+01 -.262E+01   -.111E+03 0.101E+02 0.254E+01   -.163E+01 -.791E+00 0.107E+00
   -.102E+03 -.407E+01 -.229E+01   0.101E+03 0.429E+01 0.228E+01   0.156E+01 -.257E+00 0.941E-02
   -.190E+02 -.173E+02 -.131E+03   0.190E+02 0.174E+02 0.129E+03   -.161E-01 -.187E+00 0.197E+01
   -.137E+02 -.166E+02 0.132E+03   0.144E+02 0.168E+02 -.130E+03   -.888E+00 -.213E+00 -.183E+01
   -.800E+02 0.261E+03 -.348E+01   0.807E+02 -.265E+03 0.344E+01   -.694E+00 0.413E+01 0.378E-01
   -.414E+02 0.496E+02 -.490E+02   0.462E+02 -.521E+02 0.515E+02   -.485E+01 0.242E+01 -.251E+01
   0.435E+02 -.454E+02 0.500E+02   -.484E+02 0.477E+02 -.524E+02   0.493E+01 -.235E+01 0.239E+01
   0.416E+02 -.482E+02 -.495E+02   -.465E+02 0.506E+02 0.520E+02   0.485E+01 -.242E+01 -.248E+01
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   -.377E+03 0.610E+02 -.523E+02   0.409E+03 -.795E+02 0.642E+02   -.317E+02 0.185E+02 -.119E+02
   -.396E+03 0.470E+02 0.470E+02   0.428E+03 -.656E+02 -.590E+02   -.315E+02 0.186E+02 0.120E+02
   0.372E+03 -.744E+02 -.611E+02   -.403E+03 0.940E+02 0.727E+02   0.310E+02 -.197E+02 -.115E+02
   -.365E+03 -.783E+02 -.557E+02   0.395E+03 0.987E+02 0.680E+02   -.302E+02 -.204E+02 -.123E+02
   0.373E+03 0.688E+02 0.866E+02   -.402E+03 -.898E+02 -.101E+03   0.289E+02 0.210E+02 0.140E+02
   0.392E+03 0.591E+02 -.479E+02   -.425E+03 -.771E+02 0.590E+02   0.323E+02 0.181E+02 -.111E+02
   -.419E+03 -.321E+02 0.199E+02   0.453E+03 0.489E+02 -.291E+02   -.337E+02 -.168E+02 0.918E+01
   0.796E+02 0.441E+03 0.115E+03   -.857E+02 -.480E+03 -.105E+03   0.611E+01 0.386E+02 -.102E+02
   -.519E+02 -.407E+03 0.502E+02   0.619E+02 0.439E+03 -.689E+02   -.100E+02 -.322E+02 0.188E+02
   0.735E+02 -.403E+03 0.562E+02   -.859E+02 0.433E+03 -.776E+02   0.124E+02 -.297E+02 0.214E+02
   -.194E+03 0.343E+03 -.980E+01   0.209E+03 -.373E+03 0.312E+02   -.142E+02 0.302E+02 -.214E+02
   -.623E+02 -.400E+03 -.552E+02   0.733E+02 0.432E+03 0.741E+02   -.110E+02 -.317E+02 -.190E+02
   0.142E+03 0.384E+03 -.399E+02   -.152E+03 -.418E+03 0.223E+02   0.993E+01 0.341E+02 0.177E+02
   -.157E+03 0.395E+03 -.229E+02   0.169E+03 -.429E+03 0.484E+01   -.121E+02 0.337E+02 0.181E+02
   0.495E+02 -.427E+03 -.337E+02   -.594E+02 0.459E+03 0.528E+02   0.988E+01 -.323E+02 -.191E+02
   -.381E+02 0.375E+02 0.438E+03   0.563E+02 -.478E+02 -.471E+03   -.183E+02 0.103E+02 0.327E+02
   0.842E+02 -.525E+02 -.393E+03   -.104E+03 0.648E+02 0.424E+03   0.197E+02 -.123E+02 -.308E+02
   0.583E+02 0.493E+02 -.409E+03   -.779E+02 -.606E+02 0.441E+03   0.197E+02 0.113E+02 -.311E+02
   -.764E+02 -.671E+02 0.386E+03   0.959E+02 0.796E+02 -.417E+03   -.195E+02 -.124E+02 0.308E+02
   -.764E+02 -.642E+02 -.380E+03   0.965E+02 0.778E+02 0.410E+03   -.202E+02 -.135E+02 -.299E+02
   0.761E+02 0.839E+02 0.388E+03   -.976E+02 -.968E+02 -.417E+03   0.216E+02 0.129E+02 0.289E+02
   0.777E+02 -.471E+02 0.411E+03   -.964E+02 0.585E+02 -.443E+03   0.186E+02 -.114E+02 0.318E+02
   -.194E+02 0.209E+02 -.440E+03   0.350E+02 -.291E+02 0.475E+03   -.156E+02 0.815E+01 -.346E+02
   -.719E+02 0.383E+03 -.579E+02   0.908E+02 -.415E+03 0.694E+02   -.190E+02 0.315E+02 -.115E+02
   0.605E+02 -.401E+03 0.456E+02   -.809E+02 0.432E+03 -.563E+02   0.204E+02 -.310E+02 0.108E+02
   0.785E+02 -.381E+03 -.523E+02   -.989E+02 0.412E+03 0.632E+02   0.204E+02 -.310E+02 -.109E+02
   -.518E+02 0.413E+03 0.482E+02   0.712E+02 -.444E+03 -.602E+02   -.195E+02 0.312E+02 0.120E+02
   -.296E+02 -.428E+03 0.229E+02   0.463E+02 0.462E+03 -.309E+02   -.167E+02 -.342E+02 0.793E+01
   0.685E+02 0.386E+03 -.435E+02   -.872E+02 -.418E+03 0.545E+02   0.187E+02 0.318E+02 -.110E+02
   0.743E+02 0.379E+03 0.729E+02   -.959E+02 -.408E+03 -.864E+02   0.216E+02 0.287E+02 0.135E+02
   -.736E+02 -.375E+03 -.594E+02   0.941E+02 0.406E+03 0.712E+02   -.206E+02 -.305E+02 -.117E+02
   0.367E+03 0.942E+02 0.712E+02   -.395E+03 -.108E+03 -.935E+02   0.278E+02 0.142E+02 0.223E+02
   -.327E+03 -.474E+02 -.480E+02   0.357E+03 0.595E+02 0.687E+02   -.303E+02 -.121E+02 -.207E+02
   -.413E+03 0.404E+02 -.227E+02   0.447E+03 -.496E+02 0.392E+02   -.339E+02 0.914E+01 -.164E+02
   0.381E+03 -.300E+02 0.508E+02   -.413E+03 0.400E+02 -.700E+02   0.321E+02 -.100E+02 0.192E+02
   -.337E+03 -.400E+02 0.443E+02   0.367E+03 0.514E+02 -.643E+02   -.309E+02 -.113E+02 0.201E+02
   0.407E+03 0.609E+02 -.484E+02   -.437E+03 -.732E+02 0.685E+02   0.307E+02 0.123E+02 -.202E+02
   0.369E+03 -.477E+02 -.577E+02   -.401E+03 0.586E+02 0.772E+02   0.316E+02 -.108E+02 -.195E+02
   -.385E+03 0.609E+02 0.485E+02   0.416E+03 -.728E+02 -.684E+02   -.308E+02 0.119E+02 0.199E+02
   0.109E+03 -.920E+02 -.427E+03   -.121E+03 0.113E+03 0.457E+03   0.128E+02 -.208E+02 -.297E+02
   -.730E+02 0.611E+02 0.398E+03   0.849E+02 -.808E+02 -.429E+03   -.118E+02 0.197E+02 0.310E+02
   0.679E+02 0.429E+02 0.429E+03   -.800E+02 -.618E+02 -.461E+03   0.122E+02 0.189E+02 0.317E+02
   -.108E+03 -.990E+02 -.417E+03   0.120E+03 0.120E+03 0.446E+03   -.122E+02 -.207E+02 -.296E+02
   -.828E+02 -.748E+02 0.449E+03   0.924E+02 0.920E+02 -.482E+03   -.965E+01 -.172E+02 0.330E+02
   0.405E+02 0.190E+02 -.440E+03   -.507E+02 -.363E+02 0.473E+03   0.102E+02 0.173E+02 -.332E+02
   -.790E+02 0.672E+02 -.384E+03   0.923E+02 -.876E+02 0.414E+03   -.133E+02 0.204E+02 -.299E+02
   0.169E+03 -.124E+03 0.375E+03   -.186E+03 0.148E+03 -.399E+03   0.169E+02 -.247E+02 0.232E+02
   -.738E+01 -.204E+01 -.130E+03   0.743E+01 0.213E+01 0.131E+03   -.569E-01 -.953E-01 -.863E+00
   -.163E+03 -.128E+03 -.298E+01   0.165E+03 0.128E+03 0.299E+01   -.125E+01 0.399E+00 -.587E-02
   -.129E+01 -.115E+03 -.898E+01   0.137E+01 0.116E+03 0.903E+01   -.785E-01 -.863E+00 -.526E-01
   -.473E+02 0.701E+03 -.168E+02   0.474E+02 -.723E+03 0.174E+02   -.113E+00 0.225E+02 -.555E+00
 -----------------------------------------------------------------------------------------------
   0.923E+01 -.216E+02 0.121E+02   0.902E-12 -.227E-12 -.132E-11   -.923E+01 0.216E+02 -.121E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.43997     18.65364      6.82313        -0.002415      0.006773      0.002582
      6.94653      0.19082     18.62700        -0.003089     -0.003261     -0.010407
     18.35596      6.98666     18.41726         0.004372      0.000553     -0.003540
     16.19399     19.05161      9.42096         0.000202      0.002446      0.001841
      2.63956      0.00443      9.45322        -0.005844     -0.001239     -0.000801
      9.41253      2.62691      0.04412        -0.000865     -0.011575      0.000543
      0.02869      9.61878     16.18089         0.003592     -0.002485      0.002842
      0.04606      9.61206      2.64347         0.001113     -0.001863     -0.002679
      0.05887     16.47726      9.44509         0.000613      0.002908      0.000602
      0.03102      2.56505      9.42861         0.004162     -0.000872      0.000246
     16.19000      9.56596      0.03461         0.002969      0.004086      0.000474
      2.62651      9.57953      0.06213        -0.003295      0.003930     -0.001479
      9.43601      0.02880      2.50624         0.003977      0.007584     -0.002599
      9.41069      0.02743     16.30684        -0.005969      0.013847      0.000938
      9.41820     16.20811      0.02578         0.000761      0.001962      0.001872
     16.67246     13.93962      5.06736         0.003374     -0.000585     -0.003148
      1.98713      5.14966     13.75102        -0.005301      0.003037      0.001963
      1.94542      5.08103      5.04546        -0.005628      0.003786      0.001067
     16.69557     13.94031     13.72618         0.009597      0.002393     -0.000186
      2.16290     13.94249     13.69725        -0.007249     -0.001537     -0.002100
     16.88073      5.05407      5.01771         0.012193      0.006301      0.005037
     16.71652      5.18388     13.62010         0.002439      0.003608     -0.003962
      2.05109     14.04227      5.02619        -0.002868     -0.000652      0.001347
      5.12217     17.07414     13.90579         0.005123      0.000126     -0.007486
     13.77689      2.05730      5.02902         0.002429     -0.005490     -0.001292
      4.98313      2.02033      5.00349         0.004370     -0.004834      0.003233
     13.70549     17.04746     13.77215        -0.004987      0.006800      0.006270
     13.65088      2.15262     13.65810        -0.002381     -0.006152     -0.002546
      4.99484     17.19465      4.87189         0.006684      0.003533     -0.002667
     13.65180     17.02292      4.95434        -0.004296      0.003138      0.001975
      5.05680      2.12685     13.72212         0.004218     -0.010096     -0.003446
     13.66470      5.22859     16.67710        -0.002444      0.004003      0.004508
      5.06955     14.02015      1.94596        -0.005265     -0.001950     -0.013097
      4.99295      5.10514      1.98894         0.004522      0.003081     -0.007338
     13.68199     13.98463     16.81337         0.001324     -0.004936      0.008342
     13.65342     13.88485      1.99005        -0.006918     -0.006959     -0.002723
      5.04284      5.14740     16.80257         0.001343      0.000072      0.006521
      5.13435     13.88477     16.82185         0.002330     -0.007877      0.002555
     13.74869      5.16668      2.04615         0.001748      0.003207     -0.008331
      7.59072     12.80621     18.72598        -0.006491      0.012505      0.005073
      6.97239     11.61848     17.54378        -0.013465     -0.003863      0.011090
      5.93981     12.10322      0.19967        -0.004678     -0.018252     -0.005474
      7.39213     11.08396      0.47252        -0.015702      0.003347     -0.004404
     15.78878     14.37937      4.60692        -0.008240      0.001922     -0.003657
      2.88751      4.71765     14.18601         0.009088     -0.013668     -0.004301
      2.83248      4.63920      4.59342         0.016561     -0.004664     -0.015102
     15.81476     14.39477     14.17723        -0.012910      0.014146      0.009181
      3.03286     14.38722     14.17851         0.013131      0.002535      0.004463
     15.96839      4.63968      4.59136        -0.021882     -0.006180     -0.014860
     15.81806      4.75802     14.06471        -0.010618      0.001871      0.004265
      2.92230     14.49816      4.55750         0.019402      0.000675     -0.013089
      4.69622     16.15075     14.29709        -0.008996     -0.012552      0.004116
     14.22282      2.95202      4.59723         0.003283      0.005696     -0.010077
      4.54336      2.91757      4.57103        -0.005443      0.011217     -0.005993
     14.13155     16.14286     14.20414         0.004047      0.000882      0.006149
     14.09220      3.05178     14.08519        -0.005219      0.011065      0.004013
      4.57828     16.27234      4.46865        -0.006679     -0.003918     -0.008110
     14.08901     16.11344      4.54356        -0.001407     -0.001843      0.001943
      4.61766      3.01745     14.16808        -0.008830      0.016600      0.007839
     14.10148      4.78254     15.78480        -0.001250     -0.010668     -0.016170
      4.61768     14.48655      2.82069        -0.009385      0.007531      0.000917
      4.54817      4.65233      2.87395        -0.004814     -0.008819      0.010469
     14.12128     14.41984     15.91663         0.002280      0.011602     -0.003743
     14.08859     14.34614      2.87583         0.000001     -0.002399      0.007835
      4.60829      4.71567     15.90201        -0.005796     -0.011383     -0.007982
      4.70363     14.35497     15.93846        -0.007345      0.004724     -0.013680
     14.20648      4.70287      2.91884         0.008614     -0.012460      0.015227
     15.84987     16.16558      6.31341        -0.017996     -0.005986     -0.014508
      2.88377      2.95832     12.42991         0.008235     -0.000038      0.010172
      2.81767      2.85160      6.32057         0.006794      0.000736     -0.010578
     15.87549     16.15585     12.43757        -0.003012      0.000066      0.007829
      2.99402     16.17188     12.46683        -0.007256     -0.005894      0.002194
     16.01211      2.82626      6.28497        -0.000874      0.006728     -0.009128
     15.83109      2.96847     12.34290        -0.006722      0.003339     -0.002431
      2.85835     16.29593      6.25992        -0.005802      0.004058     -0.002869
      6.40454     16.14008     16.11207        -0.001389      0.003810     -0.009484
     12.42751      2.96879      2.91331         0.015905      0.000335      0.010699
      6.28641      2.87663      2.83720        -0.007742      0.003126      0.001328
     12.39459     16.20281     15.97327         0.013452     -0.003766     -0.005608
     12.35533      3.02008     15.83367         0.009909      0.010560     -0.011391
      6.30053     16.30456      2.68482        -0.010384     -0.005623      0.000131
     12.33691     16.09224      2.77466         0.007435     -0.005959      0.016661
      6.33064      2.92444     15.92810        -0.007265      0.000962     -0.001884
     15.86983      6.51457     15.81903        -0.004537     -0.013053     -0.016295
      2.91901     12.67746      2.87807         0.004283      0.018646      0.005082
      2.81854      6.42581      2.86982         0.005947     -0.010579      0.004946
     15.85530     12.63758     15.91760        -0.004961      0.013615     -0.004291
     15.82610     12.57678      2.91163        -0.012098      0.010532      0.005366
      2.83172      6.44008     15.97031         0.001006     -0.010205     -0.001562
      2.97931     12.57912     15.87516         0.000297      0.009572      0.000397
     15.99961      6.41306      2.85877         0.000462     -0.009057      0.008986
     15.22492     15.54558      5.14122         0.004828     -0.006595     -0.000529
      3.47280      3.58626     13.60395         0.002011      0.002375      0.009862
      3.40345      3.48562      5.14651         0.003295      0.001927     -0.001681
     15.25857     15.55170     13.61728         0.000580     -0.004343      0.010270
      3.58832     15.56654     13.66259         0.006634     -0.001261     -0.000038
     15.39000      3.49004      5.14568         0.004859      0.001581      0.000873
     15.23564      3.61129     13.50811         0.004215      0.001206     -0.000335
      3.46533     15.67938      5.08012         0.000980     -0.001951     -0.005814
      5.25350     15.54000     15.43306        -0.005922     -0.008061     -0.004993
     13.63039      3.55906      3.48574         0.005645      0.001046      0.001244
      5.11239      3.49995      3.43539         0.000060     -0.007238      0.005870
     13.56423     15.57743     15.35455        -0.003389     -0.000752      0.004005
     13.52643      3.63610     15.22214        -0.001328     -0.004794      0.005974
      5.14955     15.67667      3.33451        -0.007086     -0.001172      0.000649
     13.52047     15.50985      3.41009        -0.000470     -0.000382      0.007494
      5.18016      3.57846     15.31705        -0.001775     -0.002918      0.002705
     15.24828      5.34178     15.20455        -0.003411     -0.002575      0.002846
      3.49962     13.89999      3.42976        -0.007332      0.007226      0.004239
      3.40751      5.22281      3.45577        -0.001867     -0.005769      0.007045
     15.24764     13.82976     15.32683         0.008197     -0.004131      0.005519
     15.22121     13.78093      3.47540         0.003774      0.002012      0.000479
      3.45691      5.28079     15.33589         0.006352      0.003222      0.007256
      3.58530     13.78489     15.31517         0.008239      0.002842      0.002775
     15.37647      5.24101      3.47232         0.003143      0.001389     -0.005288
      6.97674     11.90692     18.60225        -0.007762      0.004088     -0.001216
     16.25432     17.50236      7.91706         0.002503      0.008898      0.017022
      2.54707      1.59507     10.84793        -0.005618     -0.014866     -0.014087
      2.49651      1.50139      7.92193        -0.002245     -0.012010      0.017408
     16.27247     17.48814     10.83755         0.003478      0.015083     -0.015575
      2.62246     17.48830     10.84597        -0.011045      0.014797     -0.014008
     16.46392      1.39164      7.78488         0.007997     -0.010694      0.014266
     16.17692      1.61283     10.75302         0.003769     -0.009099     -0.018752
      2.53648     17.58341      7.91720        -0.007835      0.014814      0.012308
      8.08631     16.37892     17.36211         0.019163      0.010143      0.009993
     10.77352      2.61844      1.64633        -0.015339     -0.011441     -0.017530
      7.85617      2.42905      1.48924         0.022183     -0.006241     -0.010630
     10.83025     16.61851     17.32915        -0.014160      0.002581      0.014232
     10.76417      2.63587     17.16933        -0.017010     -0.009975      0.014200
      7.91742     16.66246      1.36818         0.014415      0.012293     -0.016947
     10.71406     16.39349      1.46564        -0.015167      0.010260     -0.013641
      7.88116      2.45595     17.29296         0.021580     -0.005505      0.013952
     17.21494      8.11529     16.20501         0.011074      0.017715      0.003953
      1.62205     11.03135      2.57309        -0.014590     -0.018067     -0.006961
      1.54067      8.08434      2.53595        -0.007436      0.018573     -0.004076
     17.19742     11.03421     16.26798         0.015152     -0.015122      0.009692
     17.16976     10.97286      2.58443         0.011574     -0.020329     -0.006710
      1.44343      7.97691     16.44974        -0.012235      0.011720      0.010081
      1.67174     10.94249     16.19052        -0.013373     -0.019827      0.004421
     17.29480      8.06275      2.53357         0.015828      0.014720     -0.007531
     17.21532     16.52343     10.83638         0.011191      0.007562     -0.013755
      1.52553      2.43344      7.94090        -0.010883     -0.002017      0.019716
      1.57271      2.52473     10.83347        -0.013921     -0.006481     -0.016724
     17.22693     16.55674      7.89216         0.010916      0.005364      0.017053
     17.32028      2.42785      7.89894         0.016350     -0.002914      0.016909
      1.69852     16.50312     10.81734        -0.014231      0.006066     -0.012549
      1.49476     16.72609      7.83371        -0.012298      0.005065      0.007805
     17.16928      2.52494     10.76850         0.013066     -0.002102     -0.018494
     16.47570      7.94526      1.46443         0.009003      0.013134     -0.014354
      2.59073     10.95674     17.17968        -0.009247     -0.018664      0.012157
      2.48679      8.05213     17.30501        -0.004259      0.016745      0.015930
     16.18621     10.90634      1.66219         0.006533     -0.018693     -0.014321
      2.57381     11.01304      1.61695        -0.008916     -0.016866     -0.016050
     16.29443      8.07552     17.19956         0.005045      0.018586      0.009413
     16.23611     11.00549     17.21417         0.010185     -0.013255      0.017430
      2.48760      8.07328      1.57720         0.000283      0.019493     -0.012811
      7.86396     17.67954      2.25381         0.020325      0.010618      0.001389
     10.77618      1.66580     16.23085        -0.016689     -0.015122      0.006617
      7.84144      1.49357     16.34194         0.017407     -0.013560      0.008493
     10.71528     17.40794      2.36746        -0.018297      0.010114     -0.008230
     10.74207     17.49404     16.30376        -0.010315      0.014075      0.012207
      7.90414      1.54630      2.50960         0.020708     -0.015394     -0.003535
     10.83164      1.62503      2.55905        -0.013718     -0.014315     -0.008942
      7.87311     17.56204     16.73505         0.018097      0.008158     -0.001901
     15.39002     17.27694      6.93716        -0.016297     -0.001529     -0.003652
      3.38076      1.84599     11.84153         0.011972     -0.003345      0.011399
      3.31681      1.73966      6.91008         0.013729     -0.002516     -0.007777
     15.42485     17.27787     11.83012        -0.015753      0.006056      0.008953
      3.44086     17.29970     11.86836         0.007589      0.006565      0.009048
     15.63458      1.62126      6.76803        -0.006022     -0.003886     -0.007161
     15.32717      1.87013     11.73382        -0.013951     -0.000637      0.004034
      3.39594     17.33550      6.94582         0.011448      0.006088     -0.012544
      7.19655     15.48717     17.00363        -0.005354     -0.014517      0.000013
     11.76253      3.46924      1.85046         0.007820      0.009190     -0.009467
      6.84606      3.26961      1.67380        -0.000626      0.008885     -0.002282
     11.84771     15.80488     17.14539         0.015875     -0.014907      0.008970
     11.74200      3.49248     16.94014         0.007019      0.008193      0.003646
      6.94912     15.79635      1.60983        -0.015570      0.001481     -0.013449
     11.70688     15.56702      1.69852         0.007993     -0.012986     -0.002841
      6.94300      3.35679     17.05291        -0.004342      0.011017      0.004899
     16.96855      7.14625     15.33656         0.001091     -0.006273     -0.013129
      1.81905     12.06538      3.37339        -0.003957      0.008148      0.010413
      1.72504      7.05868      3.35436         0.001329     -0.007386      0.010544
     16.97883     12.04655     15.44639         0.005891      0.009392     -0.008810
     16.96329     12.00995      3.37617         0.000025      0.005994      0.013101
      1.64045      6.96496     15.60624        -0.005317     -0.010318     -0.004634
      1.89616     11.95125     15.36385        -0.001321      0.001965     -0.015619
     17.01778      7.11868      3.41268         0.005064     -0.012489      0.010689
     16.98679     15.67961     11.82883         0.001091     -0.009639      0.010115
      1.70298      3.28732      6.94580        -0.001198      0.014912     -0.005233
      1.76260      3.38845     11.81471        -0.003720      0.013466      0.007214
     16.99224     15.71637      6.89162         0.003338     -0.013895     -0.003462
     17.06057      3.33220      6.97607         0.003492      0.016634     -0.009259
      1.91264     15.67017     11.82268        -0.001574     -0.010892      0.010008
      1.67689     15.91301      6.79508        -0.003031     -0.007649     -0.013974
     16.97319      3.38229     11.75258         0.003804      0.014638      0.008648
     15.65795      6.90932      1.64950        -0.006353     -0.008026     -0.008712
      3.41647     11.97116     17.00151         0.009917      0.005991      0.000024
      3.36165      7.10435     17.02702         0.015564     -0.007468      0.004121
     15.33581     11.90162      1.84835        -0.011573      0.006128     -0.006436
      3.39499     12.03430      1.78864         0.007332      0.008249     -0.009386
     15.44850      7.07712     16.97695        -0.013584     -0.003810      0.003457
     15.38670     11.99960     17.01437        -0.006508      0.011548      0.009144
      3.29600      7.04140      1.76332         0.017380     -0.006684     -0.005150
      6.84982     17.47517      3.08461         0.000260     -0.000281      0.020033
     11.76604      1.88799     15.38360         0.008051     -0.006580     -0.013356
      6.87461      1.76812     15.47873        -0.008021     -0.007774     -0.006422
     11.73082     17.22906      3.19053         0.005607     -0.000053      0.016867
     11.72007     17.25285     15.44746         0.011774     -0.000477     -0.007702
      6.92891      1.80466      3.36304        -0.006336     -0.007005      0.013201
     11.85966      1.82609      3.36324         0.011421     -0.003667      0.010824
      6.80771     17.41960     15.94552        -0.006086      0.004304     -0.013724
      0.04074     19.04039      9.49934        -0.001591      0.002590      0.000275
      9.62896      0.11095      0.04217        -0.006970     -0.004099     -0.000987
      0.02728      9.65450      0.04315         0.002452     -0.002567      0.000530
      9.39500     14.53378      0.07259        -0.010332      0.012549      0.012626
 -----------------------------------------------------------------------------------
    total drift:                               -0.001599      0.000175      0.003289


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1612.10979262 eV

  energy  without entropy=    -1612.10979262  energy(sigma->0) =    -1612.10979262
 


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


    POTLOK:  cpu time    2.5307: real time    2.5314


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


 stress matrix after NEB project (eV)
      3.28983      0.41747     -1.71389
      0.41747      0.94825     -0.05583
     -1.71389     -0.05583      3.77142
  FORCES: max atom, RMS     0.027163    0.015731
  FORCE total and by dimension    0.231196    0.022183
  Stress total and by dimension    5.672342    3.771425
 writing wavefunctions
     LOOP+:  cpu time  145.4731: real time  145.6754
    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        0.026   5.964   0.000   5.991
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.339
  5        0.143   0.148   0.052   0.343
  6        0.146   0.157   0.057   0.360
  7        0.141   0.145   0.051   0.338
  8        0.143   0.148   0.053   0.343
  9        0.139   0.142   0.050   0.331
 10        0.149   0.159   0.058   0.366
 11        0.142   0.147   0.052   0.340
 12        0.143   0.149   0.053   0.346
 13        0.141   0.150   0.054   0.346
 14        0.141   0.148   0.053   0.342
 15        0.456   0.673   7.233   8.361
 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        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.638   0.048   0.000   0.686
 26        0.637   0.048   0.000   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.685
 31        0.638   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.636   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.635   0.045   0.000   0.680
 41        0.641   0.043   0.000   0.684
 42        0.638   0.044   0.000   0.682
 43        0.641   0.043   0.000   0.684
 44        0.870   1.772   0.000   2.642
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.772   0.000   2.642
 48        0.870   1.770   0.000   2.641
 49        0.869   1.771   0.000   2.640
 50        0.869   1.771   0.000   2.640
 51        0.870   1.771   0.000   2.641
 52        0.867   1.766   0.000   2.633
 53        0.872   1.776   0.000   2.648
 54        0.872   1.778   0.000   2.649
 55        0.869   1.770   0.000   2.639
 56        0.872   1.776   0.000   2.647
 57        0.869   1.770   0.000   2.639
 58        0.867   1.767   0.000   2.634
 59        0.872   1.778   0.000   2.650
 60        0.869   1.772   0.000   2.641
 61        0.870   1.770   0.000   2.639
 62        0.869   1.771   0.000   2.641
 63        0.869   1.770   0.000   2.638
 64        0.870   1.770   0.000   2.640
 65        0.869   1.771   0.000   2.640
 66        0.870   1.771   0.000   2.640
 67        0.869   1.771   0.000   2.640
 68        0.874   1.763   0.000   2.637
 69        0.876   1.781   0.000   2.657
 70        0.876   1.778   0.000   2.653
 71        0.874   1.771   0.000   2.645
 72        0.872   1.769   0.000   2.642
 73        0.876   1.774   0.000   2.650
 74        0.875   1.777   0.000   2.652
 75        0.875   1.768   0.000   2.643
 76        0.872   1.762   0.000   2.635
 77        0.875   1.780   0.000   2.655
 78        0.876   1.775   0.000   2.651
 79        0.872   1.769   0.000   2.641
 80        0.875   1.778   0.000   2.653
 81        0.874   1.769   0.000   2.642
 82        0.871   1.770   0.000   2.641
 83        0.876   1.773   0.000   2.649
 84        0.875   1.765   0.000   2.641
 85        0.874   1.776   0.000   2.650
 86        0.874   1.773   0.000   2.647
 87        0.874   1.771   0.000   2.645
 88        0.874   1.776   0.000   2.650
 89        0.875   1.770   0.000   2.645
 90        0.874   1.775   0.000   2.649
 91        0.875   1.769   0.000   2.644
 92        0.860   1.784   0.000   2.644
 93        0.864   1.792   0.000   2.656
 94        0.864   1.792   0.000   2.655
 95        0.862   1.786   0.000   2.648
 96        0.861   1.780   0.000   2.640
 97        0.863   1.792   0.000   2.655
 98        0.863   1.790   0.000   2.653
 99        0.861   1.786   0.000   2.648
100        0.860   1.784   0.000   2.644
101        0.864   1.790   0.000   2.654
102        0.863   1.792   0.000   2.656
103        0.861   1.784   0.000   2.645
104        0.864   1.790   0.000   2.654
105        0.861   1.785   0.000   2.646
106        0.861   1.782   0.000   2.643
107        0.863   1.793   0.000   2.656
108        0.861   1.787   0.000   2.648
109        0.862   1.784   0.000   2.646
110        0.862   1.785   0.000   2.646
111        0.862   1.785   0.000   2.647
112        0.863   1.787   0.000   2.649
113        0.862   1.786   0.000   2.648
114        0.863   1.786   0.000   2.649
115        0.861   1.786   0.000   2.648
116        0.841   1.807   0.000   2.647
117        1.267   2.574   0.000   3.840
118        1.264   2.586   0.000   3.850
119        1.266   2.581   0.000   3.846
120        1.263   2.586   0.000   3.849
121        1.263   2.581   0.000   3.844
122        1.265   2.575   0.000   3.840
123        1.262   2.585   0.000   3.848
124        1.268   2.575   0.000   3.843
125        1.251   2.582   0.000   3.834
126        1.264   2.586   0.000   3.851
127        1.267   2.583   0.000   3.850
128        1.254   2.572   0.000   3.826
129        1.264   2.589   0.000   3.854
130        1.257   2.567   0.000   3.825
131        1.248   2.580   0.000   3.828
132        1.268   2.581   0.000   3.849
133        1.267   2.574   0.000   3.841
134        1.264   2.582   0.000   3.846
135        1.266   2.579   0.000   3.845
136        1.263   2.585   0.000   3.848
137        1.264   2.584   0.000   3.847
138        1.265   2.573   0.000   3.838
139        1.262   2.584   0.000   3.846
140        1.268   2.575   0.000   3.843
141        1.262   2.586   0.000   3.849
142        1.267   2.587   0.000   3.854
143        1.265   2.591   0.000   3.856
144        1.266   2.568   0.000   3.834
145        1.269   2.586   0.000   3.854
146        1.262   2.579   0.000   3.841
147        1.265   2.575   0.000   3.840
148        1.265   2.591   0.000   3.856
149        1.265   2.575   0.000   3.840
150        1.264   2.584   0.000   3.848
151        1.268   2.578   0.000   3.846
152        1.263   2.585   0.000   3.848
153        1.264   2.584   0.000   3.848
154        1.266   2.576   0.000   3.842
155        1.263   2.586   0.000   3.849
156        1.266   2.580   0.000   3.846
157        1.268   2.577   0.000   3.844
158        1.263   2.581   0.000   3.845
159        1.265   2.579   0.000   3.844
160        1.266   2.572   0.000   3.838
161        1.263   2.586   0.000   3.848
162        1.267   2.577   0.000   3.844
163        1.263   2.583   0.000   3.846
164        1.267   2.563   0.000   3.830
165        1.280   2.561   0.000   3.841
166        1.279   2.569   0.000   3.847
167        1.279   2.566   0.000   3.845
168        1.279   2.567   0.000   3.846
169        1.278   2.566   0.000   3.844
170        1.279   2.561   0.000   3.840
171        1.279   2.565   0.000   3.844
172        1.280   2.564   0.000   3.844
173        1.281   2.563   0.000   3.844
174        1.279   2.570   0.000   3.850
175        1.280   2.567   0.000   3.847
176        1.280   2.569   0.000   3.849
177        1.279   2.571   0.000   3.850
178        1.281   2.563   0.000   3.843
179        1.279   2.568   0.000   3.848
180        1.281   2.567   0.000   3.848
181        1.280   2.561   0.000   3.841
182        1.279   2.567   0.000   3.845
183        1.279   2.566   0.000   3.844
184        1.279   2.566   0.000   3.845
185        1.279   2.568   0.000   3.847
186        1.279   2.562   0.000   3.840
187        1.279   2.565   0.000   3.844
188        1.280   2.564   0.000   3.844
189        1.279   2.566   0.000   3.844
190        1.279   2.570   0.000   3.850
191        1.279   2.571   0.000   3.850
192        1.280   2.559   0.000   3.838
193        1.281   2.569   0.000   3.850
194        1.279   2.564   0.000   3.843
195        1.279   2.561   0.000   3.840
196        1.279   2.571   0.000   3.851
197        1.279   2.562   0.000   3.841
198        1.280   2.569   0.000   3.849
199        1.280   2.566   0.000   3.846
200        1.279   2.567   0.000   3.846
201        1.279   2.568   0.000   3.847
202        1.280   2.561   0.000   3.841
203        1.279   2.566   0.000   3.845
204        1.279   2.567   0.000   3.846
205        1.280   2.564   0.000   3.843
206        1.279   2.567   0.000   3.845
207        1.280   2.562   0.000   3.842
208        1.279   2.568   0.000   3.847
209        1.279   2.564   0.000   3.843
210        1.280   2.565   0.000   3.845
211        1.279   2.568   0.000   3.847
212        1.279   2.560   0.000   3.839
213        1.591   3.627   0.000   5.218
214        1.594   3.630   0.000   5.224
215        1.591   3.626   0.000   5.217
216        1.610   3.180   0.000   4.790
------------------------------------------------
tot      211.801 412.337   7.818 631.956
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.001
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.004   0.060   1.548   1.611
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000  -0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30       -0.000  -0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000  -0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000  -0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000   0.000   0.000   0.000
 59        0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000  -0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.001  -0.001   0.000  -0.001
 77        0.000   0.000   0.000   0.000
 78        0.000  -0.000   0.000   0.000
 79        0.000   0.000   0.000   0.001
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.001
 82       -0.001  -0.000   0.000  -0.001
 83        0.000  -0.000   0.000  -0.000
 84       -0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106        0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110        0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114       -0.000  -0.000   0.000  -0.000
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.002   0.000   0.003
117       -0.000   0.000   0.000   0.000
118       -0.000  -0.000   0.000  -0.000
119       -0.000  -0.000   0.000  -0.000
120       -0.000  -0.000   0.000  -0.000
121       -0.000   0.000   0.000   0.000
122       -0.000  -0.000   0.000  -0.000
123       -0.000  -0.000   0.000  -0.000
124        0.000  -0.000   0.000  -0.000
125       -0.001  -0.006   0.000  -0.007
126        0.000   0.000   0.000   0.000
127        0.000   0.000   0.000   0.000
128        0.010   0.027   0.000   0.037
129        0.000   0.000   0.000   0.000
130        0.011   0.028   0.000   0.039
131       -0.001  -0.009   0.000  -0.011
132        0.000   0.000   0.000   0.000
133       -0.000   0.000   0.000   0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142       -0.000   0.000   0.000  -0.000
143       -0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000   0.000   0.000   0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000  -0.000   0.000  -0.000
148       -0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157        0.001   0.004   0.000   0.005
158       -0.000   0.000   0.000  -0.000
159       -0.000  -0.000   0.000  -0.000
160       -0.000  -0.003   0.000  -0.003
161        0.001   0.005   0.000   0.006
162       -0.000  -0.000   0.000  -0.000
163       -0.000   0.000   0.000   0.000
164       -0.000  -0.004   0.000  -0.004
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000   0.000   0.000   0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171        0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.001  -0.000   0.000  -0.002
174        0.000   0.000   0.000   0.000
175        0.000   0.000   0.000   0.000
176       -0.001  -0.001   0.000  -0.002
177        0.000   0.000   0.000   0.000
178       -0.000   0.000   0.000  -0.000
179       -0.002  -0.000   0.000  -0.002
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183        0.000   0.000   0.000   0.000
184       -0.000   0.000   0.000   0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191        0.000   0.000   0.000   0.000
192       -0.000  -0.000   0.000  -0.000
193        0.000  -0.000   0.000  -0.000
194        0.000  -0.000   0.000  -0.000
195        0.000  -0.000   0.000  -0.000
196        0.000  -0.000   0.000  -0.000
197        0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203       -0.000  -0.000   0.000  -0.000
204        0.000   0.000   0.000   0.000
205        0.000   0.007   0.000   0.007
206        0.000   0.000   0.000   0.000
207       -0.000   0.000   0.000  -0.000
208       -0.000  -0.004   0.000  -0.004
209        0.000   0.009   0.000   0.009
210        0.000   0.000   0.000   0.000
211       -0.000   0.000   0.000   0.000
212       -0.000  -0.004   0.000  -0.004
213       -0.000  -0.000   0.000  -0.000
214        0.001   0.010   0.000   0.011
215        0.000  -0.000   0.000  -0.000
216        0.011   0.977   0.000   0.988
------------------------------------------------
tot        0.034   1.100   1.548   2.682
 

 total amount of memory used by VASP on root node   187886. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41564. kBytes
   fftplans  :      14051. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48126. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      260.231
                            User time (sec):      257.545
                          System time (sec):        2.686
                         Elapsed time (sec):      262.544
  
                   Maximum memory used (kb):      451368.
                   Average memory used (kb):           0.
  
                          Minor page faults:       135459
                          Major page faults:            9
                 Voluntary context switches:         7278
