 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  00:47:15
 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  0.987  0.978  0.365- 208 2.71
   2  0.369  0.011  0.995- 209 2.68
   3  0.984  0.367  0.986- 210 2.71
   4  0.862  0.998  0.504- 115 2.11 118 2.11 112 2.16 117 2.17 208 2.60
   5  0.139  0.998  0.504- 116 2.12 113 2.12 114 2.15 119 2.15 208 2.60  10 3.65
   6  0.502  0.139  0.002- 124 2.09 121 2.10 127 2.14 122 2.14 209 2.51  13 3.58  14 3.59
   7  0.001  0.504  0.863- 134 2.11 131 2.11 128 2.17 133 2.17 210 2.60
   8  0.001  0.504  0.141- 129 2.12 132 2.12 130 2.15 135 2.15 210 2.61
   9  0.001  0.862  0.504- 136 2.13 141 2.13 139 2.19 142 2.20 208 2.56
  10  0.001  0.133  0.503- 143 2.09 138 2.09 137 2.11 140 2.11 208 2.61   5 3.65
  11  0.863  0.501  0.002- 147 2.11 150 2.11 149 2.16 144 2.17 210 2.59
  12  0.139  0.501  0.003- 148 2.12 145 2.12 151 2.14 146 2.15 210 2.59
  13  0.502  0.002  0.133- 155 2.11 158 2.13 157 2.15 152 2.17 209 2.46   6 3.58
  14  0.502  0.002  0.871- 156 2.11 153 2.13 154 2.16 159 2.19 209 2.46   6 3.59
  15  0.501  0.851  0.002- 211 1.72 120 1.97 126 1.97 123 1.97 125 1.98
  16  0.889  0.731  0.269-  40 1.09
  17  0.107  0.270  0.730-  41 1.09
  18  0.103  0.266  0.271-  42 1.09
  19  0.887  0.729  0.732-  43 1.09
  20  0.115  0.729  0.731-  44 1.09
  21  0.899  0.265  0.270-  45 1.09
  22  0.893  0.270  0.729-  46 1.09
  23  0.111  0.733  0.269-  47 1.09
  24  0.273  0.893  0.738-  48 1.09
  25  0.733  0.109  0.270-  49 1.09
  26  0.266  0.107  0.269-  50 1.09
  27  0.726  0.891  0.736-  51 1.09
  28  0.728  0.113  0.729-  52 1.09
  29  0.269  0.897  0.262-  53 1.09
  30  0.729  0.894  0.265-  54 1.09
  31  0.270  0.111  0.732-  55 1.09
  32  0.730  0.272  0.892-  56 1.09
  33  0.272  0.731  0.105-  57 1.09
  34  0.266  0.269  0.108-  58 1.09
  35  0.727  0.730  0.898-  59 1.09
  36  0.727  0.730  0.106-  60 1.09
  37  0.267  0.270  0.896-  61 1.09
  38  0.274  0.729  0.898-  62 1.09
  39  0.733  0.271  0.110-  63 1.09
  40  0.842  0.755  0.245-  16 1.09 108 1.40  88 1.40
  41  0.155  0.248  0.754-  17 1.09  89 1.40 109 1.40
  42  0.151  0.244  0.247-  18 1.09  90 1.40 106 1.40
  43  0.840  0.753  0.757-  19 1.09 107 1.40  91 1.40
  44  0.162  0.752  0.756-  20 1.09 110 1.40  92 1.40
  45  0.850  0.244  0.247-  21 1.09 111 1.40  93 1.40
  46  0.845  0.248  0.752-  22 1.09  94 1.40 104 1.40
  47  0.157  0.757  0.244-  23 1.09 105 1.40  95 1.40
  48  0.250  0.845  0.760-  24 1.09  92 1.40  96 1.40
  49  0.757  0.155  0.247-  25 1.09  93 1.40  97 1.40
  50  0.243  0.154  0.246-  26 1.09  90 1.40  98 1.40
  51  0.749  0.844  0.759-  27 1.09  91 1.40  99 1.40
  52  0.752  0.159  0.753-  28 1.09 100 1.40  94 1.40
  53  0.246  0.849  0.240-  29 1.09  95 1.40 101 1.40
  54  0.752  0.846  0.242-  30 1.09  88 1.40 102 1.40
  55  0.247  0.158  0.755-  31 1.09 103 1.40  89 1.40
  56  0.753  0.249  0.844-  32 1.09 100 1.40 104 1.40
  57  0.248  0.755  0.152-  33 1.09 105 1.40 101 1.40
  58  0.243  0.245  0.155-  34 1.09  98 1.40 106 1.40
  59  0.750  0.753  0.850-  35 1.09 107 1.40  99 1.40
  60  0.751  0.754  0.153-  36 1.09 108 1.40 102 1.40
  61  0.245  0.247  0.847-  37 1.09 103 1.40 109 1.40
  62  0.251  0.753  0.850-  38 1.09 110 1.40  96 1.40
  63  0.757  0.247  0.157-  39 1.09  97 1.40 111 1.40
  64  0.845  0.848  0.336- 160 1.36 187 1.36  88 1.46
  65  0.155  0.154  0.662- 186 1.35 161 1.35  89 1.46
  66  0.150  0.149  0.338- 185 1.35 162 1.35  90 1.46
  67  0.843  0.845  0.664- 163 1.35 184 1.35  91 1.46
  68  0.158  0.845  0.664- 164 1.35 189 1.35  92 1.47
  69  0.852  0.149  0.337- 188 1.35 165 1.35  93 1.46
  70  0.845  0.155  0.660- 191 1.35 166 1.35  94 1.46
  71  0.153  0.851  0.335- 190 1.35 167 1.36  95 1.47
  72  0.340  0.848  0.858- 207 1.35 168 1.36  96 1.47
  73  0.662  0.156  0.156- 169 1.35 206 1.35  97 1.46
  74  0.335  0.152  0.153- 170 1.35 205 1.35  98 1.46
  75  0.657  0.846  0.854- 171 1.35 204 1.35  99 1.46
  76  0.659  0.158  0.846- 172 1.35 201 1.35 100 1.46
  77  0.339  0.850  0.144- 200 1.35 173 1.36 101 1.47
  78  0.658  0.846  0.148- 174 1.35 203 1.35 102 1.46
  79  0.337  0.154  0.850- 175 1.35 202 1.35 103 1.46
  80  0.848  0.339  0.847- 197 1.35 176 1.36 104 1.46
  81  0.157  0.662  0.154- 196 1.35 177 1.35 105 1.46
  82  0.149  0.337  0.154- 199 1.35 178 1.35 106 1.46
  83  0.843  0.660  0.849- 198 1.35 179 1.35 107 1.46
  84  0.843  0.660  0.154- 195 1.35 180 1.35 108 1.46
  85  0.151  0.338  0.850- 181 1.35 194 1.36 109 1.46
  86  0.159  0.659  0.848- 193 1.35 182 1.35 110 1.46
  87  0.852  0.336  0.154- 192 1.35 183 1.36 111 1.46
  88  0.812  0.816  0.274-  40 1.40  54 1.40  64 1.46
  89  0.186  0.188  0.724-  55 1.40  41 1.40  65 1.46
  90  0.182  0.183  0.276-  50 1.40  42 1.40  66 1.46
  91  0.810  0.813  0.727-  43 1.40  51 1.40  67 1.46
  92  0.191  0.814  0.727-  44 1.40  48 1.40  68 1.47
  93  0.819  0.184  0.277-  49 1.40  45 1.40  69 1.46
  94  0.813  0.188  0.722-  52 1.40  46 1.40  70 1.46
  95  0.186  0.819  0.272-  47 1.40  53 1.40  71 1.47
  96  0.280  0.815  0.822-  62 1.40  48 1.40  72 1.47
  97  0.726  0.187  0.187-  49 1.40  63 1.40  73 1.46
  98  0.273  0.185  0.185-  50 1.40  58 1.40  74 1.46
  99  0.720  0.814  0.820-  59 1.40  51 1.40  75 1.46
 100  0.722  0.190  0.813-  52 1.40  56 1.40  76 1.46
 101  0.277  0.818  0.180-  57 1.40  53 1.40  77 1.47
 102  0.721  0.815  0.182-  60 1.40  54 1.40  78 1.46
 103  0.276  0.188  0.816-  55 1.40  61 1.40  79 1.46
 104  0.815  0.278  0.813-  46 1.40  56 1.40  80 1.46
 105  0.188  0.725  0.184-  47 1.40  57 1.40  81 1.46
 106  0.181  0.274  0.186-  42 1.40  58 1.40  82 1.46
 107  0.810  0.722  0.818-  43 1.40  59 1.40  83 1.46
 108  0.811  0.724  0.184-  40 1.40  60 1.40  84 1.46
 109  0.184  0.277  0.816-  41 1.40  61 1.40  85 1.46
 110  0.191  0.722  0.817-  44 1.40  62 1.40  86 1.46
 111  0.819  0.275  0.187-  45 1.40  63 1.40  87 1.46
 112  0.866  0.917  0.422- 160 1.32 139 1.36   4 2.16
 113  0.136  0.082  0.578- 161 1.32 138 1.35   5 2.12
 114  0.131  0.077  0.422- 162 1.32 137 1.35   5 2.15
 115  0.864  0.915  0.578- 163 1.32 136 1.35   4 2.11
 116  0.137  0.914  0.578- 164 1.32 141 1.35   5 2.12
 117  0.875  0.073  0.418- 165 1.33 140 1.35   4 2.17
 118  0.863  0.083  0.575- 166 1.32 143 1.35   4 2.11
 119  0.133  0.920  0.422- 167 1.32 142 1.35   5 2.15
 120  0.427  0.864  0.928- 168 1.31 159 1.36  15 1.97
 121  0.574  0.138  0.088- 169 1.32 158 1.35   6 2.10
 122  0.419  0.129  0.080- 170 1.33 157 1.35   6 2.14
 123  0.573  0.865  0.926- 171 1.31 156 1.35  15 1.97
 124  0.574  0.138  0.917- 172 1.32 153 1.35   6 2.09
 125  0.426  0.866  0.075- 173 1.32 152 1.35  15 1.98
 126  0.573  0.864  0.077- 174 1.31 155 1.36  15 1.97
 127  0.420  0.131  0.924- 175 1.32 154 1.35   6 2.14
 128  0.920  0.423  0.868- 176 1.33 149 1.35   7 2.17
 129  0.086  0.577  0.137- 177 1.32 148 1.35   8 2.12
 130  0.080  0.423  0.135- 178 1.32 151 1.35   8 2.15
 131  0.915  0.577  0.867- 179 1.32 150 1.35   7 2.11
 132  0.914  0.576  0.137- 180 1.32 147 1.35   8 2.12
 133  0.078  0.420  0.874- 181 1.33 146 1.35   7 2.17
 134  0.088  0.574  0.866- 182 1.32 145 1.35   7 2.11
 135  0.922  0.423  0.136- 183 1.32 144 1.35   8 2.15
 136  0.915  0.864  0.578- 184 1.32 115 1.35   9 2.13
 137  0.080  0.126  0.423- 185 1.32 114 1.35  10 2.11
 138  0.084  0.131  0.577- 186 1.32 113 1.35  10 2.09
 139  0.919  0.868  0.421- 187 1.33 112 1.36   9 2.19
 140  0.923  0.126  0.422- 188 1.32 117 1.35  10 2.11
 141  0.088  0.863  0.577- 189 1.32 116 1.35   9 2.13
 142  0.079  0.873  0.418- 190 1.33 119 1.35   9 2.20
 143  0.916  0.131  0.576- 191 1.32 118 1.35  10 2.09
 144  0.877  0.417  0.080- 192 1.33 135 1.35  11 2.17
 145  0.138  0.574  0.917- 193 1.32 134 1.35  12 2.12
 146  0.131  0.421  0.923- 194 1.32 133 1.35  12 2.15
 147  0.862  0.573  0.088- 195 1.32 132 1.35  11 2.11
 148  0.137  0.575  0.086- 196 1.32 129 1.35  12 2.12
 149  0.870  0.421  0.920- 197 1.33 128 1.35  11 2.16
 150  0.864  0.575  0.918- 198 1.32 131 1.35  11 2.11
 151  0.130  0.421  0.083- 199 1.32 130 1.35  12 2.14
 152  0.419  0.924  0.116- 200 1.33 125 1.35  13 2.17
 153  0.575  0.087  0.867- 201 1.32 124 1.35  14 2.13
 154  0.418  0.080  0.873- 202 1.32 127 1.35  14 2.16
 155  0.571  0.915  0.128- 203 1.32 126 1.36  13 2.11
 156  0.571  0.915  0.875- 204 1.32 123 1.35  14 2.11
 157  0.420  0.080  0.133- 205 1.32 122 1.35  13 2.15
 158  0.576  0.086  0.137- 206 1.32 121 1.35  13 2.13
 159  0.419  0.923  0.889- 207 1.33 120 1.36  14 2.19
 160  0.820  0.906  0.370- 112 1.32  64 1.36
 161  0.181  0.096  0.631- 113 1.32  65 1.35
 162  0.176  0.090  0.369- 114 1.32  66 1.35
 163  0.819  0.904  0.631- 115 1.32  67 1.35
 164  0.182  0.904  0.632- 116 1.32  68 1.35
 165  0.830  0.086  0.364- 117 1.33  69 1.35
 166  0.818  0.097  0.628- 118 1.32  70 1.35
 167  0.180  0.907  0.370- 119 1.32  71 1.36
 168  0.379  0.817  0.911- 120 1.31  72 1.36
 169  0.627  0.182  0.099- 121 1.32  73 1.35
 170  0.366  0.174  0.091- 122 1.33  74 1.35
 171  0.626  0.821  0.914- 123 1.31  75 1.35
 172  0.626  0.183  0.905- 124 1.32  76 1.35
 173  0.376  0.819  0.091- 125 1.32  77 1.36
 174  0.626  0.821  0.089- 126 1.31  78 1.35
 175  0.369  0.177  0.910- 127 1.32  79 1.35
 176  0.907  0.372  0.822- 128 1.33  80 1.36
 177  0.097  0.631  0.180- 129 1.32  81 1.35
 178  0.091  0.371  0.180- 130 1.32  82 1.35
 179  0.903  0.629  0.823- 131 1.32  83 1.35
 180  0.903  0.630  0.180- 132 1.32  84 1.35
 181  0.089  0.368  0.828- 133 1.33  85 1.35
 182  0.100  0.627  0.822- 134 1.32  86 1.35
 183  0.908  0.373  0.183- 135 1.32  87 1.36
 184  0.902  0.820  0.632- 136 1.32  67 1.35
 185  0.090  0.171  0.371- 137 1.32  66 1.35
 186  0.095  0.177  0.629- 138 1.32  65 1.35
 187  0.906  0.824  0.367- 139 1.33  64 1.36
 188  0.910  0.173  0.373- 140 1.32  69 1.35
 189  0.100  0.819  0.631- 141 1.32  68 1.35
 190  0.090  0.830  0.364- 142 1.33  71 1.35
 191  0.906  0.176  0.628- 143 1.32  70 1.35
 192  0.833  0.363  0.090- 144 1.33  87 1.35
 193  0.183  0.626  0.907- 145 1.32  86 1.35
 194  0.177  0.370  0.909- 146 1.32  85 1.36
 195  0.817  0.625  0.097- 147 1.32  84 1.35
 196  0.182  0.628  0.096- 148 1.32  81 1.35
 197  0.825  0.369  0.908- 149 1.33  80 1.35
 198  0.818  0.627  0.908- 150 1.32  83 1.35
 199  0.173  0.368  0.094- 151 1.32  82 1.35
 200  0.364  0.915  0.160- 152 1.33  77 1.35
 201  0.628  0.098  0.822- 153 1.32  76 1.35
 202  0.367  0.093  0.827- 154 1.32  79 1.35
 203  0.624  0.904  0.172- 155 1.32  78 1.35
 204  0.624  0.904  0.830- 156 1.32  75 1.35
 205  0.368  0.094  0.178- 157 1.32  74 1.35
 206  0.630  0.097  0.180- 158 1.32  73 1.35
 207  0.365  0.913  0.844- 159 1.33  72 1.35
 208  0.000  0.996  0.508-   9 2.56   4 2.60   5 2.60  10 2.61   1 2.71
 209  0.512  0.008  0.002-  13 2.46  14 2.46   6 2.51   2 2.68
 210  0.001  0.507  0.002-  11 2.59  12 2.59   7 2.60   8 2.61   3 2.71
 211  0.500  0.761  0.003-  15 1.72
 

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 =    211
   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  24  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.42, 12.55, 12.43 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.84, 25.10, 24.85 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   139 NGY =  142 NGZ =  139
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Co  H  C  N Cl  O                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      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 =     871.0000    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.               =      31.74       214.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.829459  1.567450  9.360834  0.688002
  Thomas-Fermi vector in A             =   1.942009
 
 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          114
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    18.741200000 19.079000000 18.728600000     0.053358383  0.052413653  0.053394285


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.98653627  0.97818662  0.36527084
   0.36916694  0.01134729  0.99541898
   0.98372453  0.36661656  0.98582936
   0.86172783  0.99769998  0.50363572
   0.13921043  0.99819102  0.50382153
   0.50185747  0.13905778  0.00220572
   0.00051259  0.50419372  0.86336904
   0.00080658  0.50389299  0.14115153
   0.00050730  0.86191482  0.50429781
   0.00072778  0.13274021  0.50328118
   0.86263219  0.50084406  0.00214485
   0.13863562  0.50086641  0.00261632
   0.50165499  0.00186689  0.13266344
   0.50157762  0.00166908  0.87098733
   0.50085137  0.85058057  0.00177643
   0.88913740  0.73133292  0.26879537
   0.10697226  0.27034787  0.73022985
   0.10312655  0.26630050  0.27059316
   0.88684685  0.72919293  0.73224015
   0.11493525  0.72854757  0.73130308
   0.89872764  0.26536363  0.26986753
   0.89313823  0.27009789  0.72883199
   0.11058884  0.73312390  0.26878576
   0.27264150  0.89296903  0.73831321
   0.73274933  0.10868860  0.27024076
   0.26638161  0.10701148  0.26862291
   0.72636772  0.89121190  0.73622763
   0.72810608  0.11270953  0.72916998
   0.26871100  0.89743256  0.26151773
   0.72856526  0.89357318  0.26457242
   0.27038036  0.11142813  0.73153054
   0.73020994  0.27227662  0.89202255
   0.27237868  0.73110732  0.10511039
   0.26595812  0.26870528  0.10755905
   0.72650187  0.72953581  0.89757982
   0.72695624  0.72989378  0.10552793
   0.26744513  0.27013727  0.89554123
   0.27377039  0.72919294  0.89779233
   0.73299455  0.27075478  0.10988117
   0.84192273  0.75468804  0.24465849
   0.15463940  0.24768521  0.75419321
   0.15083056  0.24363687  0.24666398
   0.83973057  0.75259020  0.75654256
   0.16151272  0.75233194  0.75620457
   0.85016616  0.24364781  0.24682897
   0.84501283  0.24792913  0.75237994
   0.15745588  0.75670668  0.24415498
   0.25012900  0.84498084  0.76040243
   0.75673150  0.15543241  0.24705322
   0.24279734  0.15402201  0.24559609
   0.74947522  0.84375759  0.75886201
   0.75203660  0.15937254  0.75253104
   0.24636349  0.84918911  0.23989305
   0.75159667  0.84596319  0.24219648
   0.24673762  0.15825521  0.75485743
   0.75327181  0.24912506  0.84414709
   0.24843836  0.75549730  0.15194785
   0.24254187  0.24494680  0.15497745
   0.74964468  0.75274464  0.84972253
   0.75077372  0.75377470  0.15267242
   0.24502825  0.24749906  0.84712543
   0.25073622  0.75272459  0.85006745
   0.75686474  0.24666993  0.15688042
   0.84538782  0.84780808  0.33641123
   0.15470765  0.15448902  0.66150340
   0.14988340  0.14912614  0.33808994
   0.84263207  0.84501589  0.66387037
   0.15843043  0.84503844  0.66384741
   0.85189812  0.14853730  0.33735791
   0.84497055  0.15467993  0.65985832
   0.15299876  0.85104635  0.33469620
   0.34044843  0.84751938  0.85804936
   0.66161979  0.15618376  0.15630963
   0.33537260  0.15196177  0.15250743
   0.65735019  0.84561507  0.85437157
   0.65917312  0.15769041  0.84568752
   0.33857046  0.85004203  0.14413841
   0.65818893  0.84635115  0.14788669
   0.33714508  0.15404961  0.85003328
   0.84801319  0.33933215  0.84665449
   0.15671244  0.66168538  0.15427585
   0.14923067  0.33681260  0.15397150
   0.84278876  0.66004718  0.84903481
   0.84315267  0.66028699  0.15425128
   0.15065043  0.33807724  0.84962642
   0.15886310  0.65898412  0.84799255
   0.85240455  0.33634984  0.15384335
   0.81210758  0.81567922  0.27369964
   0.18603653  0.18803211  0.72392185
   0.18163963  0.18329185  0.27615684
   0.80967811  0.81323663  0.72698135
   0.19090154  0.81368563  0.72744160
   0.81896040  0.18357107  0.27650764
   0.81343478  0.18836617  0.72214596
   0.18643885  0.81851591  0.27220940
   0.27981522  0.81451310  0.82186352
   0.72565269  0.18700277  0.18730769
   0.27304706  0.18473314  0.18496848
   0.71958414  0.81350580  0.82028999
   0.72202958  0.18966972  0.81347849
   0.27709924  0.81768461  0.17952654
   0.72104775  0.81496251  0.18151761
   0.27598003  0.18784978  0.81648352
   0.81474483  0.27819061  0.81346887
   0.18841289  0.72517899  0.18414835
   0.18139459  0.27442037  0.18595574
   0.80981715  0.72238618  0.81781250
   0.81119544  0.72365998  0.18428931
   0.18418643  0.27728759  0.81594263
   0.19129675  0.72186327  0.81736292
   0.81908650  0.27496202  0.18670753
   0.86645748  0.91744697  0.42245345
   0.13615825  0.08200828  0.57804493
   0.13139462  0.07659550  0.42180898
   0.86429744  0.91480074  0.57840748
   0.13736675  0.91430671  0.57783616
   0.87469475  0.07328928  0.41773660
   0.86303607  0.08317923  0.57533090
   0.13332360  0.91970104  0.42173209
   0.42706663  0.86351178  0.92837605
   0.57407307  0.13817693  0.08772628
   0.41888583  0.12888441  0.08004177
   0.57284051  0.86466992  0.92622799
   0.57375443  0.13786102  0.91653853
   0.42597763  0.86574013  0.07473171
   0.57256491  0.86399223  0.07714193
   0.41962509  0.13071269  0.92356789
   0.91958421  0.42322178  0.86781358
   0.08591957  0.57686273  0.13722598
   0.08036456  0.42307453  0.13525093
   0.91506803  0.57650147  0.86739123
   0.91449997  0.57571374  0.13743155
   0.07752459  0.41980363  0.87377131
   0.08773584  0.57440669  0.86559398
   0.92168131  0.42257007  0.13585909
   0.91458517  0.86412352  0.57849237
   0.07976598  0.12563524  0.42323674
   0.08409649  0.13068520  0.57713082
   0.91855525  0.86816724  0.42085803
   0.92272053  0.12575045  0.42216779
   0.08776057  0.86296621  0.57721999
   0.07911137  0.87304910  0.41807725
   0.91597885  0.13097565  0.57560267
   0.87675524  0.41726235  0.07970859
   0.13782998  0.57373260  0.91736828
   0.13057604  0.42083835  0.92258544
   0.86235094  0.57250836  0.08782879
   0.13704713  0.57509917  0.08649714
   0.86980302  0.42136131  0.92025424
   0.86412278  0.57477736  0.91831336
   0.12984518  0.42131262  0.08300142
   0.41921727  0.92370754  0.11577109
   0.57465804  0.08692322  0.86651877
   0.41816344  0.07978913  0.87331159
   0.57097325  0.91473273  0.12773408
   0.57103154  0.91496632  0.87523699
   0.41953592  0.08034326  0.13258549
   0.57604488  0.08633509  0.13679402
   0.41913537  0.92250483  0.88885306
   0.82048825  0.90573648  0.37007526
   0.18105194  0.09583465  0.63058651
   0.17590929  0.09006852  0.36858929
   0.81882643  0.90384790  0.63128918
   0.18200795  0.90407110  0.63150809
   0.82977445  0.08648244  0.36444963
   0.81792704  0.09695374  0.62779345
   0.17981612  0.90704466  0.37022529
   0.37894109  0.81655872  0.91080132
   0.62707751  0.18237711  0.09896364
   0.36642562  0.17411550  0.09144839
   0.62584016  0.82106538  0.91444441
   0.62608910  0.18261761  0.90450613
   0.37645203  0.81947714  0.09083596
   0.62615312  0.82102373  0.08852345
   0.36928752  0.17747992  0.91006020
   0.90701991  0.37219708  0.82150365
   0.09721311  0.63064886  0.18021853
   0.09131397  0.37050579  0.18016460
   0.90274943  0.62941260  0.82349525
   0.90347993  0.63020152  0.17953081
   0.08905266  0.36804925  0.82765787
   0.09988368  0.62735190  0.82164888
   0.90763000  0.37258774  0.18259617
   0.90204799  0.81996816  0.63151023
   0.09008698  0.17149574  0.37125634
   0.09459804  0.17656809  0.62884318
   0.90638219  0.82435287  0.36714444
   0.90969264  0.17317980  0.37256236
   0.09994410  0.81912623  0.63059986
   0.09042113  0.82969785  0.36357931
   0.90576805  0.17619787  0.62795524
   0.83301498  0.36321930  0.08993520
   0.18279064  0.62618008  0.90736326
   0.17665282  0.37023114  0.90866555
   0.81721577  0.62497694  0.09735967
   0.18186610  0.62772337  0.09615617
   0.82477718  0.36909295  0.90807607
   0.81841613  0.62657352  0.90785555
   0.17338303  0.36759757  0.09351208
   0.36420101  0.91451517  0.15965105
   0.62776858  0.09840859  0.82156131
   0.36670432  0.09340257  0.82684254
   0.62449787  0.90433089  0.17232578
   0.62387466  0.90377034  0.82996290
   0.36762226  0.09371313  0.17844156
   0.63048883  0.09667585  0.18033332
   0.36454452  0.91298576  0.84437722
   0.00041814  0.99624432  0.50793983
   0.51212750  0.00764903  0.00186293
   0.00055330  0.50661118  0.00202525
   0.50002383  0.76063318  0.00259603
 
 position of ions in cartesian coordinates  (Angst):
  18.49469000 18.66558000  6.84101000
   6.92803000  0.22401000 18.64280000
  18.44635000  7.00212000 18.46320000
  16.15698000 19.03892000  9.43239000
   2.61614000 19.04829000  9.43587000
   9.40577000  2.65310000  0.04131000
   0.01896000  9.62603000 16.16969000
   0.01767000  9.61484000  2.64357000
   0.01635000 16.44828000  9.44479000
   0.01870000  2.53635000  9.42575000
  16.16800000  9.55562000  0.04017000
   2.59944000  9.55605000  0.04900000
   9.40287000  0.03662000  2.48460000
   9.40837000  0.03842000 16.31237000
   9.38864000 16.22824000  0.03327000
  16.66781000 13.95513000  5.03416000
   2.01232000  5.16348000 13.67618000
   1.93591000  5.08279000  5.06783000
  16.62924000 13.91780000 13.71383000
   2.16268000 13.90548000 13.69628000
  16.84642000  5.06491000  5.05424000
  16.74600000  5.15870000 13.65000000
   2.07688000 13.98930000  5.03398000
   5.11875000 17.04253000 13.82757000
  13.73541000  2.07571000  5.06123000
   4.99510000  2.04370000  5.03093000
  13.62210000 17.00899000 13.78851000
  13.65272000  2.15589000 13.65633000
   5.04061000 17.12409000  4.89786000
  13.65885000 17.05048000  4.95507000
   5.07441000  2.13146000 13.70054000
  13.69407000  5.20150000 16.70633000
   5.10747000 13.94959000  1.96857000
   4.98604000  5.12744000  2.01443000
  13.62574000 13.92559000 16.81041000
  13.62680000 13.92644000  1.97639000
   5.02133000  5.16071000 16.77223000
   5.14101000 13.91905000 16.81439000
  13.73889000  5.16656000  2.05792000
  15.78278000 14.40054000  4.58211000
   2.90583000  4.73128000 14.12498000
   2.82966000  4.65021000  4.61967000
  15.74651000 14.36438000 14.16898000
   3.03589000 14.35945000 14.16265000
  15.93605000  4.65042000  4.62276000
  15.84424000  4.73592000 14.09102000
   2.95505000 14.43905000  4.57268000
   4.69693000 16.12713000 14.24127000
  14.18476000  2.96736000  4.62696000
   4.55300000  2.94044000  4.59967000
  14.05526000 16.10378000 14.21242000
  14.10154000  3.04635000 14.09385000
   4.62147000 16.20349000  4.49286000
  14.09016000 16.14196000  4.53600000
   4.63165000  3.02505000 14.13742000
  14.12577000  4.75943000 15.80969000
   4.65930000 14.41528000  2.84577000
   4.54758000  4.67451000  2.90251000
  14.05907000 14.36803000 15.91411000
  14.07367000 14.38242000  2.85934000
   4.60070000  4.72843000 15.86547000
   4.70893000 14.36765000 15.92057000
  14.18663000  4.70740000  2.93815000
  15.84881000 16.17787000  6.30051000
   2.90601000  2.95249000 12.38903000
   2.81254000  2.84773000  6.33195000
  15.80024000 16.12707000 12.43336000
   2.97748000 16.12750000 12.43293000
  15.96913000  2.83649000  6.31824000
  15.84235000  2.95612000 12.35822000
   2.87260000 16.23964000  6.26839000
   6.39055000 16.17630000 16.07006000
  12.40140000  2.98101000  2.92746000
   6.28709000  2.90043000  2.85625000
  12.32963000 16.13994000 16.00118000
  12.36204000  3.01496000 15.83854000
   6.34864000 16.21904000  2.69951000
  12.33870000 16.14865000  2.76971000
   6.32688000  2.94553000 15.91993000
  15.90158000  6.48051000 15.85665000
   2.94004000 12.62546000  2.88937000
   2.79903000  6.42721000  2.88367000
  15.80447000 12.59945000 15.90123000
  15.80475000 12.59878000  2.88891000
   2.83219000  6.45659000 15.91231000
   2.98687000 12.57916000 15.88171000
  15.97735000  6.41838000  2.88127000
  15.22443000 15.56441000  5.12601000
   3.49382000  3.59293000 13.55804000
   3.40719000  3.49911000  5.17203000
  15.18316000 15.52123000 13.61534000
   3.58655000 15.52980000 13.62396000
  15.35135000  3.50444000  5.17860000
  15.25200000  3.59929000 13.52478000
   3.49864000 15.61852000  5.09810000
   5.25379000 15.54630000 15.39235000
  13.60182000  3.56924000  3.50801000
   5.11942000  3.52592000  3.46420000
  13.49557000 15.52707000 15.36288000
  13.53982000  3.62485000 15.23531000
   5.19685000 15.60196000  3.36228000
  13.51699000 15.55004000  3.39957000
   5.18034000  3.59015000 15.29159000
  15.27763000  5.31374000 15.23513000
   3.53458000 13.83708000  3.44884000
   3.40197000  5.23707000  3.48269000
  15.18640000 13.78858000 15.31648000
  15.20627000 13.80810000  3.45148000
   3.46023000  5.29653000 15.28146000
   3.59458000 13.77860000 15.30806000
  15.35309000  5.24741000  3.49677000
  16.24466000 17.50716000  7.91196000
   2.55741000  1.56900000 10.82597000
   2.46665000  1.46455000  7.89989000
  16.20564000 17.45785000 10.83276000
   2.58208000 17.44842000 10.82206000
  16.39694000  1.40144000  7.82362000
  16.17995000  1.59132000 10.77514000
   2.50485000 17.55016000  7.89845000
   8.01458000 16.48195000 17.38718000
  10.75998000  2.63694000  1.64299000
   7.85149000  2.45959000  1.49907000
  10.74654000 16.50403000 17.34695000
  10.76181000  2.63717000 17.16548000
   7.98614000 16.51802000  1.39962000
  10.73338000 16.48469000  1.44476000
   7.87329000  2.50084000 17.29713000
  17.24331000  8.08120000 16.25293000
   1.61293000 11.00700000  2.57005000
   1.50843000  8.07286000  2.53306000
  17.15904000 11.00562000 16.24502000
  17.14152000 10.98508000  2.57390000
   1.46215000  8.01603000 16.36451000
   1.65382000 10.96564000 16.21136000
  17.27572000  8.06324000  2.54445000
  17.14797000 16.49098000 10.83435000
   1.49920000  2.40019000  7.92663000
   1.58182000  2.49770000 10.80885000
  17.22090000 16.56694000  7.88208000
  17.29717000  2.40238000  7.90661000
   1.65227000 16.46889000 10.81052000
   1.48870000 16.66006000  7.83000000
  17.17228000  2.50323000 10.78023000
  16.43321000  7.96155000  1.49283000
   2.59313000 10.95317000 17.18102000
   2.45686000  8.03614000 17.27873000
  16.16371000 10.92355000  1.64491000
   2.57064000 10.97297000  1.61997000
  16.31084000  8.04610000 17.23507000
  16.20474000 10.97311000 17.19872000
   2.43526000  8.03885000  1.55450000
   7.85997000 17.62429000  2.16823000
  10.77815000  1.66495000 16.22868000
   7.84530000  1.52889000 16.35590000
  10.70415000 17.45315000  2.39228000
  10.71228000 17.46325000 16.39196000
   7.86405000  1.53387000  2.48314000
  10.79727000  1.64822000  2.56196000
   7.86571000 17.60718000 16.64697000
  15.38262000 17.28334000  6.93099000
   3.39930000  1.83319000 11.81000000
   3.30044000  1.72120000  6.90316000
  15.35393000 17.24928000 11.82316000
   3.41919000 17.25354000 11.82726000
  15.55461000  1.65275000  6.82563000
  15.33508000  1.85452000 11.75769000
   3.37566000 17.30830000  6.93380000
   7.11237000 15.58600000 17.05803000
  11.75356000  3.48032000  1.85345000
   6.86854000  3.32264000  1.71270000
  11.73960000 15.67201000 17.12626000
  11.74262000  3.49099000 16.94013000
   7.05801000 15.63549000  1.70123000
  11.73769000 15.66498000  1.65792000
   6.92989000  3.39301000 17.04415000
  17.00728000  7.10735000 15.38561000
   1.82512000 12.03351000  3.37524000
   1.71393000  7.07024000  3.37423000
  16.92789000 12.01478000 15.42291000
  16.93552000 12.02497000  3.36236000
   1.67764000  7.02826000 15.50087000
   1.88120000 11.97545000 15.38833000
  17.01270000  7.10998000  3.41977000
  16.91340000 15.64894000 11.82730000
   1.69225000  3.27477000  6.95311000
   1.77923000  3.37349000 11.77735000
  16.99215000 15.73060000  6.87610000
  17.05266000  3.30691000  6.97757000
   1.88100000 15.63287000 11.81025000
   1.70004000 15.83255000  6.80933000
  16.98152000  3.36642000 11.76072000
  15.61343000  6.93054000  1.68436000
   3.43578000 11.95374000 16.99364000
   3.32014000  7.07050000 17.01803000
  15.31804000 11.92467000  1.82341000
   3.41082000 11.97706000  1.80087000
  15.46676000  7.04878000 17.00699000
  15.34817000 11.96125000 17.00286000
   3.25118000  7.01410000  1.75135000
   6.82929000 17.44924000  2.99004000
  11.77311000  1.88374000 15.38669000
   6.88049000  1.78827000 15.48560000
  11.70766000 17.25503000  3.22742000
  11.70217000 17.24930000 15.54404000
   6.89159000  1.78930000  3.34196000
  11.81805000  1.84584000  3.37739000
   6.84217000 17.42523000 15.81400000
   0.01504000 19.01118000  9.51300000
   9.59792000  0.14595000  0.03489000
   0.01162000  9.66565000  0.03793000
   9.37292000 14.51214000  0.04862000
 


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


 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   187137. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40842. kBytes
   fftplans  :      14051. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48099. kBytes
 
     INWAV:  cpu time    6.2537: real time    6.2964
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 71   NGZ = 69
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 338031 points

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


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


 Maximum index for augmentation-charges          817 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0130: real time    0.0130


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


    POTLOK:  cpu time    0.7896: real time    0.7913
    SETDIJ:  cpu time    0.0422: real time    0.0425
    TRIAL :  cpu time   11.6061: real time   11.6717
    CORREC:  cpu time    4.2390: real time    4.2680
    CHARGE:  cpu time    1.0895: real time    1.0919
    --------------------------------------------
      LOOP:  cpu time   17.7877: real time   17.8868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1573348E+04  (-0.1652348E-08)
 number of electron     870.9999993 magnetization       2.9999996
 augmentation part       42.8198686 magnetization       1.5840763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       539.08914732
  Ewald energy   TEWEN  =     51517.60512369
  -Hartree energ DENC   =    -87388.16860760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2660.97666932
  PAW double counting   =     84271.67321465   -84202.69439317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10288.12389535
  atomic energy  EATOM  =     41316.29472618
  ---------------------------------------------------
  free energy    TOTEN  =     -1573.34801497 eV

  energy without entropy =    -1573.34801497  energy(sigma->0) =    -1573.34801497


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




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


    POTLOK:  cpu time    0.8014: real time    0.8233
    SETDIJ:  cpu time    0.0498: real time    0.0504
    TRIAL :  cpu time   11.6461: real time   11.6764
    CORREC:  cpu time    4.1910: real time    4.2345
    CHARGE:  cpu time    1.1005: real time    1.1035
    --------------------------------------------
      LOOP:  cpu time   17.7896: real time   17.8890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3092282E-08  (-0.1414466E-08)
 number of electron     870.9999993 magnetization       2.9999996
 augmentation part       42.8198687 magnetization       1.5840760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       539.08914732
  Ewald energy   TEWEN  =     51517.60512369
  -Hartree energ DENC   =    -87388.16786166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2660.97663851
  PAW double counting   =     84271.67686982   -84202.69800066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10288.12465816
  atomic energy  EATOM  =     41316.29472618
  ---------------------------------------------------
  free energy    TOTEN  =     -1573.34801497 eV

  energy without entropy =    -1573.34801497  energy(sigma->0) =    -1573.34801497


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


  average scaling for gradient   1.0434


 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 -54.0168       2 -53.8386       3 -53.9856       4 -44.2100       5 -44.1272
       6 -43.9048       7 -44.1883       8 -44.1027       9 -44.3412      10 -43.8886
      11 -44.1780      12 -44.0574      13 -44.1487      14 -44.1765      15 -92.5265
      16 -40.0108      17 -40.0785      18 -40.1605      19 -39.7536      20 -39.8853
      21 -40.1310      22 -39.9916      23 -40.0843      24 -40.0278      25 -40.0589
      26 -40.1449      27 -39.8072      28 -39.8771      29 -40.1998      30 -40.0641
      31 -40.0482      32 -39.9714      33 -40.0615      34 -40.1614      35 -39.7533
      36 -39.9170      37 -40.1202      38 -39.9563      39 -40.0669      40 -56.9536
      41 -57.0336      42 -57.1099      43 -56.7010      44 -56.8677      45 -57.0617
      46 -56.9184      47 -57.0501      48 -56.9609      49 -56.9959      50 -57.0738
      51 -56.7474      52 -56.8361      53 -57.1299      54 -57.0026      55 -56.9916
      56 -56.9022      57 -57.0548      58 -57.1070      59 -56.7174      60 -56.9257
      61 -57.0518      62 -56.9179      63 -57.0234      64 -58.5933      65 -58.1972
      66 -58.4212      67 -58.0876      68 -58.1808      69 -58.4837      70 -58.1491
      71 -58.5603      72 -58.6338      73 -58.1851      74 -58.5106      75 -58.2429
      76 -58.1097      77 -58.6534      78 -58.3582      79 -58.5141      80 -58.5411
      81 -58.1984      82 -58.4230      83 -58.0497      84 -58.1642      85 -58.4930
      86 -58.1353      87 -58.5113      88 -57.4152      89 -57.3700      90 -57.4784
      91 -57.1214      92 -57.2950      93 -57.4307      94 -57.2484      95 -57.5050
      96 -57.3851      97 -57.3690      98 -57.4937      99 -57.1479     100 -57.2382
     101 -57.5174     102 -57.3601     103 -57.4323     104 -57.3491     105 -57.4094
     106 -57.5021     107 -57.0999     108 -57.3102     109 -57.4534     110 -57.2652
     111 -57.4556     112 -73.5811     113 -73.1840     114 -73.3842     115 -73.0947
     116 -73.1551     117 -73.4623     118 -73.1705     119 -73.5135     120 -74.2181
     121 -73.1373     122 -73.4575     123 -73.8288     124 -73.0838     125 -74.1688
     126 -73.9272     127 -73.4828     128 -73.5448     129 -73.1630     130 -73.3585
     131 -73.0728     132 -73.1516     133 -73.4505     134 -73.1341     135 -73.4763
     136 -73.1103     137 -73.3600     138 -73.1588     139 -73.5882     140 -73.4489
     141 -73.1776     142 -73.5208     143 -73.1378     144 -73.4708     145 -73.1162
     146 -73.4593     147 -73.1499     148 -73.1527     149 -73.5498     150 -73.0625
     151 -73.3611     152 -73.6238     153 -73.1063     154 -73.5147     155 -73.3820
     156 -73.3030     157 -73.4945     158 -73.1593     159 -73.6275     160 -72.4372
     161 -72.0431     162 -72.2513     163 -71.9430     164 -72.0256     165 -72.3266
     166 -72.0031     167 -72.3861     168 -72.4988     169 -72.0397     170 -72.3565
     171 -72.1171     172 -71.9777     173 -72.4966     174 -72.2175     175 -72.3697
     176 -72.3908     177 -72.0383     178 -72.2417     179 -71.9092     180 -72.0126
     181 -72.3287     182 -71.9831     183 -72.3391     184 -71.9372     185 -72.2558
     186 -72.0484     187 -72.4336     188 -72.3259     189 -72.0138     190 -72.3880
     191 -72.0123     192 -72.3511     193 -71.9775     194 -72.3206     195 -72.0023
     196 -72.0283     197 -72.3935     198 -71.9025     199 -72.2422     200 -72.5007
     201 -71.9653     202 -72.3600     203 -72.2327     204 -72.1250     205 -72.3462
     206 -72.0345     207 -72.4955     208 -99.4807     209 -99.1277     210 -99.4461
     211 -78.3709
 
 
 
 E-fermi :  -3.0893     XC(G=0):  -3.8446     alpha+bet : -2.9053


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2066      1.00000
      2     -28.1983      1.00000
      3     -28.1858      1.00000
      4     -28.1754      1.00000
      5     -28.1675      1.00000
      6     -28.1542      1.00000
      7     -28.0290      1.00000
      8     -28.0213      1.00000
      9     -28.0096      1.00000
     10     -26.8114      1.00000
     11     -26.7691      1.00000
     12     -26.6108      1.00000
     13     -26.5898      1.00000
     14     -26.5857      1.00000
     15     -26.5628      1.00000
     16     -26.5555      1.00000
     17     -26.5513      1.00000
     18     -26.5308      1.00000
     19     -26.5212      1.00000
     20     -26.5174      1.00000
     21     -26.4886      1.00000
     22     -26.4419      1.00000
     23     -26.4262      1.00000
     24     -26.2706      1.00000
     25     -26.2338      1.00000
     26     -26.2334      1.00000
     27     -26.2281      1.00000
     28     -26.2009      1.00000
     29     -26.1929      1.00000
     30     -26.1747      1.00000
     31     -26.1738      1.00000
     32     -26.1247      1.00000
     33     -26.1081      1.00000
     34     -21.8444      1.00000
     35     -21.7518      1.00000
     36     -21.6295      1.00000
     37     -21.6049      1.00000
     38     -21.5987      1.00000
     39     -21.5860      1.00000
     40     -21.5510      1.00000
     41     -21.5411      1.00000
     42     -21.5322      1.00000
     43     -21.5217      1.00000
     44     -21.5068      1.00000
     45     -21.4520      1.00000
     46     -21.4464      1.00000
     47     -21.4129      1.00000
     48     -21.2771      1.00000
     49     -21.2566      1.00000
     50     -21.2494      1.00000
     51     -21.2298      1.00000
     52     -21.2123      1.00000
     53     -21.2110      1.00000
     54     -21.2065      1.00000
     55     -21.1904      1.00000
     56     -21.1848      1.00000
     57     -21.1309      1.00000
     58     -21.1109      1.00000
     59     -20.4015      1.00000
     60     -20.3778      1.00000
     61     -20.3358      1.00000
     62     -20.3275      1.00000
     63     -20.2638      1.00000
     64     -20.2580      1.00000
     65     -20.2180      1.00000
     66     -20.0150      1.00000
     67     -20.0063      1.00000
     68     -19.9253      1.00000
     69     -19.9033      1.00000
     70     -19.8696      1.00000
     71     -19.8323      1.00000
     72     -19.8199      1.00000
     73     -19.8000      1.00000
     74     -19.7534      1.00000
     75     -19.6912      1.00000
     76     -19.6832      1.00000
     77     -19.6726      1.00000
     78     -19.5944      1.00000
     79     -19.5501      1.00000
     80     -19.5101      1.00000
     81     -19.5032      1.00000
     82     -19.4277      1.00000
     83     -19.3145      1.00000
     84     -19.1720      1.00000
     85     -19.0301      1.00000
     86     -18.9697      1.00000
     87     -18.9639      1.00000
     88     -18.9319      1.00000
     89     -18.8666      1.00000
     90     -18.8509      1.00000
     91     -18.8051      1.00000
     92     -18.7599      1.00000
     93     -18.6436      1.00000
     94     -17.1409      1.00000
     95     -17.1282      1.00000
     96     -17.1173      1.00000
     97     -17.0863      1.00000
     98     -17.0815      1.00000
     99     -17.0327      1.00000
    100     -17.0167      1.00000
    101     -17.0091      1.00000
    102     -17.0060      1.00000
    103     -16.9814      1.00000
    104     -16.9583      1.00000
    105     -16.9318      1.00000
    106     -16.8661      1.00000
    107     -16.8645      1.00000
    108     -16.7655      1.00000
    109     -16.7132      1.00000
    110     -14.7969      1.00000
    111     -14.7666      1.00000
    112     -14.7402      1.00000
    113     -14.7284      1.00000
    114     -14.6940      1.00000
    115     -14.6887      1.00000
    116     -14.6841      1.00000
    117     -14.6776      1.00000
    118     -14.6428      1.00000
    119     -14.6408      1.00000
    120     -14.6176      1.00000
    121     -14.6070      1.00000
    122     -14.5752      1.00000
    123     -14.5602      1.00000
    124     -14.4312      1.00000
    125     -14.4141      1.00000
    126     -14.3930      1.00000
    127     -14.3793      1.00000
    128     -14.3438      1.00000
    129     -14.3229      1.00000
    130     -14.2777      1.00000
    131     -14.2229      1.00000
    132     -14.2066      1.00000
    133     -14.1912      1.00000
    134     -14.1288      1.00000
    135     -14.0821      1.00000
    136     -14.0689      1.00000
    137     -14.0641      1.00000
    138     -14.0082      1.00000
    139     -13.9949      1.00000
    140     -13.9208      1.00000
    141     -13.8514      1.00000
    142     -13.8264      1.00000
    143     -13.8015      1.00000
    144     -13.7596      1.00000
    145     -13.7341      1.00000
    146     -13.7103      1.00000
    147     -13.7052      1.00000
    148     -13.6869      1.00000
    149     -13.6629      1.00000
    150     -13.6240      1.00000
    151     -13.6059      1.00000
    152     -13.5799      1.00000
    153     -13.5629      1.00000
    154     -13.5550      1.00000
    155     -13.5253      1.00000
    156     -13.4541      1.00000
    157     -13.4207      1.00000
    158     -12.6853      1.00000
    159     -12.6314      1.00000
    160     -12.6002      1.00000
    161     -12.5619      1.00000
    162     -12.5557      1.00000
    163     -12.5356      1.00000
    164     -12.5074      1.00000
    165     -12.4979      1.00000
    166     -12.4727      1.00000
    167     -12.4586      1.00000
    168     -12.4462      1.00000
    169     -12.3927      1.00000
    170     -12.3754      1.00000
    171     -12.3580      1.00000
    172     -12.2904      1.00000
    173     -12.2204      1.00000
    174     -11.7945      1.00000
    175     -11.6500      1.00000
    176     -11.6094      1.00000
    177     -11.5890      1.00000
    178     -11.4872      1.00000
    179     -11.4648      1.00000
    180     -11.4189      1.00000
    181     -11.3077      1.00000
    182     -10.8380      1.00000
    183     -10.8139      1.00000
    184     -10.6442      1.00000
    185     -10.5935      1.00000
    186     -10.5815      1.00000
    187     -10.5447      1.00000
    188     -10.5229      1.00000
    189     -10.5125      1.00000
    190     -10.4992      1.00000
    191     -10.4501      1.00000
    192     -10.4438      1.00000
    193     -10.4286      1.00000
    194     -10.4071      1.00000
    195     -10.3934      1.00000
    196     -10.3685      1.00000
    197     -10.3328      1.00000
    198     -10.3007      1.00000
    199     -10.2542      1.00000
    200     -10.2336      1.00000
    201     -10.1837      1.00000
    202     -10.1288      1.00000
    203     -10.0839      1.00000
    204     -10.0638      1.00000
    205     -10.0307      1.00000
    206     -10.0143      1.00000
    207     -10.0009      1.00000
    208      -9.9728      1.00000
    209      -9.9546      1.00000
    210      -9.9340      1.00000
    211      -9.9270      1.00000
    212      -9.9133      1.00000
    213      -9.8982      1.00000
    214      -9.8869      1.00000
    215      -9.8778      1.00000
    216      -9.8698      1.00000
    217      -9.8479      1.00000
    218      -9.8282      1.00000
    219      -9.8223      1.00000
    220      -9.7933      1.00000
    221      -9.7804      1.00000
    222      -9.7662      1.00000
    223      -9.7528      1.00000
    224      -9.7377      1.00000
    225      -9.7218      1.00000
    226      -9.6931      1.00000
    227      -9.6634      1.00000
    228      -9.6175      1.00000
    229      -9.5800      1.00000
    230      -9.4723      1.00000
    231      -9.3667      1.00000
    232      -9.3387      1.00000
    233      -9.3254      1.00000
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    550       3.3841      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2066      1.00000
      2     -28.1983      1.00000
      3     -28.1858      1.00000
      4     -28.1754      1.00000
      5     -28.1675      1.00000
      6     -28.1542      1.00000
      7     -28.0290      1.00000
      8     -28.0214      1.00000
      9     -28.0096      1.00000
     10     -26.8075      1.00000
     11     -26.7662      1.00000
     12     -26.6108      1.00000
     13     -26.5898      1.00000
     14     -26.5857      1.00000
     15     -26.5628      1.00000
     16     -26.5555      1.00000
     17     -26.5513      1.00000
     18     -26.5308      1.00000
     19     -26.5208      1.00000
     20     -26.5174      1.00000
     21     -26.4886      1.00000
     22     -26.4419      1.00000
     23     -26.4227      1.00000
     24     -26.2706      1.00000
     25     -26.2338      1.00000
     26     -26.2332      1.00000
     27     -26.2281      1.00000
     28     -26.2009      1.00000
     29     -26.1929      1.00000
     30     -26.1746      1.00000
     31     -26.1738      1.00000
     32     -26.1247      1.00000
     33     -26.1081      1.00000
     34     -21.8261      1.00000
     35     -21.7504      1.00000
     36     -21.6295      1.00000
     37     -21.6049      1.00000
     38     -21.5978      1.00000
     39     -21.5721      1.00000
     40     -21.5510      1.00000
     41     -21.5410      1.00000
     42     -21.5322      1.00000
     43     -21.5217      1.00000
     44     -21.5068      1.00000
     45     -21.4464      1.00000
     46     -21.4450      1.00000
     47     -21.4129      1.00000
     48     -21.2771      1.00000
     49     -21.2563      1.00000
     50     -21.2494      1.00000
     51     -21.2298      1.00000
     52     -21.2123      1.00000
     53     -21.2066      1.00000
     54     -21.1904      1.00000
     55     -21.1848      1.00000
     56     -21.1309      1.00000
     57     -21.1109      1.00000
     58     -20.4014      1.00000
     59     -20.3775      1.00000
     60     -20.3358      1.00000
     61     -20.3275      1.00000
     62     -20.2643      1.00000
     63     -20.2578      1.00000
     64     -20.2179      1.00000
     65     -20.0151      1.00000
     66     -20.0052      1.00000
     67     -19.9252      1.00000
     68     -19.9029      1.00000
     69     -19.8696      1.00000
     70     -19.8324      1.00000
     71     -19.8200      1.00000
     72     -19.7998      1.00000
     73     -19.7534      1.00000
     74     -19.6911      1.00000
     75     -19.6832      1.00000
     76     -19.6724      1.00000
     77     -19.5946      1.00000
     78     -19.5487      1.00000
     79     -19.5100      1.00000
     80     -19.5032      1.00000
     81     -19.4277      1.00000
     82     -19.3141      1.00000
     83     -19.1720      1.00000
     84     -19.0788      1.00000
     85     -19.0242      1.00000
     86     -18.9667      1.00000
     87     -18.9600      1.00000
     88     -18.9316      1.00000
     89     -18.8648      1.00000
     90     -18.8474      1.00000
     91     -18.8046      1.00000
     92     -18.7571      1.00000
     93     -18.6423      1.00000
     94     -17.1396      1.00000
     95     -17.1281      1.00000
     96     -17.1173      1.00000
     97     -17.0863      1.00000
     98     -17.0815      1.00000
     99     -17.0324      1.00000
    100     -17.0166      1.00000
    101     -17.0088      1.00000
    102     -17.0059      1.00000
    103     -16.9805      1.00000
    104     -16.9583      1.00000
    105     -16.9315      1.00000
    106     -16.8660      1.00000
    107     -16.8644      1.00000
    108     -16.7642      1.00000
    109     -16.7131      1.00000
    110     -14.7935      1.00000
    111     -14.7652      1.00000
    112     -14.7393      1.00000
    113     -14.7269      1.00000
    114     -14.6939      1.00000
    115     -14.6886      1.00000
    116     -14.6836      1.00000
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    120     -14.6166      1.00000
    121     -14.6053      1.00000
    122     -14.5752      1.00000
    123     -14.5601      1.00000
    124     -14.4306      1.00000
    125     -14.4120      1.00000
    126     -14.3909      1.00000
    127     -14.3783      1.00000
    128     -14.3435      1.00000
    129     -14.3227      1.00000
    130     -14.2770      1.00000
    131     -14.2186      1.00000
    132     -14.2061      1.00000
    133     -14.1911      1.00000
    134     -14.1275      1.00000
    135     -14.0819      1.00000
    136     -14.0678      1.00000
    137     -14.0626      1.00000
    138     -14.0078      1.00000
    139     -13.9933      1.00000
    140     -13.9206      1.00000
    141     -13.8497      1.00000
    142     -13.8263      1.00000
    143     -13.7980      1.00000
    144     -13.7591      1.00000
    145     -13.7325      1.00000
    146     -13.7099      1.00000
    147     -13.7046      1.00000
    148     -13.6865      1.00000
    149     -13.6629      1.00000
    150     -13.6238      1.00000
    151     -13.6056      1.00000
    152     -13.5794      1.00000
    153     -13.5627      1.00000
    154     -13.5548      1.00000
    155     -13.5249      1.00000
    156     -13.4524      1.00000
    157     -13.4203      1.00000
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    159     -12.6312      1.00000
    160     -12.5974      1.00000
    161     -12.5609      1.00000
    162     -12.5551      1.00000
    163     -12.5352      1.00000
    164     -12.5073      1.00000
    165     -12.4977      1.00000
    166     -12.4715      1.00000
    167     -12.4576      1.00000
    168     -12.4456      1.00000
    169     -12.3926      1.00000
    170     -12.3750      1.00000
    171     -12.3575      1.00000
    172     -12.2881      1.00000
    173     -12.2194      1.00000
    174     -11.7897      1.00000
    175     -11.6458      1.00000
    176     -11.6088      1.00000
    177     -11.5864      1.00000
    178     -11.4854      1.00000
    179     -11.4621      1.00000
    180     -11.4179      1.00000
    181     -11.3020      1.00000
    182     -10.8124      1.00000
    183     -10.7902      1.00000
    184     -10.6381      1.00000
    185     -10.5929      1.00000
    186     -10.5812      1.00000
    187     -10.5446      1.00000
    188     -10.5224      1.00000
    189     -10.5097      1.00000
    190     -10.4990      1.00000
    191     -10.4483      1.00000
    192     -10.4431      1.00000
    193     -10.4279      1.00000
    194     -10.4053      1.00000
    195     -10.3926      1.00000
    196     -10.3680      1.00000
    197     -10.3245      1.00000
    198     -10.2981      1.00000
    199     -10.2530      1.00000
    200     -10.2281      1.00000
    201     -10.1780      1.00000
    202     -10.1221      1.00000
    203     -10.0772      1.00000
    204     -10.0409      1.00000
    205     -10.0250      1.00000
    206      -9.9995      1.00000
    207      -9.9844      1.00000
    208      -9.9701      1.00000
    209      -9.9522      1.00000
    210      -9.9334      1.00000
    211      -9.9264      1.00000
    212      -9.9117      1.00000
    213      -9.8980      1.00000
    214      -9.8862      1.00000
    215      -9.8766      1.00000
    216      -9.8689      1.00000
    217      -9.8418      1.00000
    218      -9.8255      1.00000
    219      -9.8218      1.00000
    220      -9.7869      1.00000
    221      -9.7783      1.00000
    222      -9.7658      1.00000
    223      -9.7522      1.00000
    224      -9.7373      1.00000
    225      -9.7215      1.00000
    226      -9.6928      1.00000
    227      -9.6604      1.00000
    228      -9.6167      1.00000
    229      -9.5800      1.00000
    230      -9.4673      1.00000
    231      -9.3636      1.00000
    232      -9.3352      1.00000
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    235      -9.2721      1.00000
    236      -9.2543      1.00000
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    238      -9.2068      1.00000
    239      -9.1838      1.00000
    240      -9.1693      1.00000
    241      -9.0384      1.00000
    242      -8.7172      1.00000
    243      -8.6832      1.00000
    244      -8.6223      1.00000
    245      -8.5653      1.00000
    246      -8.5533      1.00000
    247      -8.5297      1.00000
    248      -8.4812      1.00000
    249      -8.4325      1.00000
    250      -8.4201      1.00000
    251      -8.3320      1.00000
    252      -8.2445      1.00000
    253      -8.2037      1.00000
    254      -8.1279      1.00000
    255      -8.0867      1.00000
    256      -8.0623      1.00000
    257      -8.0405      1.00000
    258      -8.0114      1.00000
    259      -7.9867      1.00000
    260      -7.9711      1.00000
    261      -7.9632      1.00000
    262      -7.9361      1.00000
    263      -7.9036      1.00000
    264      -7.8968      1.00000
    265      -7.8912      1.00000
    266      -7.8602      1.00000
    267      -7.8312      1.00000
    268      -7.8012      1.00000
    269      -7.7790      1.00000
    270      -7.7668      1.00000
    271      -7.7225      1.00000
    272      -7.7053      1.00000
    273      -7.6331      1.00000
    274      -7.6196      1.00000
    275      -7.6070      1.00000
    276      -7.5901      1.00000
    277      -7.5806      1.00000
    278      -7.5012      1.00000
    279      -7.4362      1.00000
    280      -7.3609      1.00000
    281      -7.3076      1.00000
    282      -7.2968      1.00000
    283      -7.2818      1.00000
    284      -7.2436      1.00000
    285      -7.2172      1.00000
    286      -7.1934      1.00000
    287      -7.1744      1.00000
    288      -7.1285      1.00000
    289      -7.1185      1.00000
    290      -7.0971      1.00000
    291      -7.0910      1.00000
    292      -6.9893      1.00000
    293      -6.9779      1.00000
    294      -6.9543      1.00000
    295      -6.9305      1.00000
    296      -6.9065      1.00000
    297      -6.8955      1.00000
    298      -6.8840      1.00000
    299      -6.8625      1.00000
    300      -6.8402      1.00000
    301      -6.8265      1.00000
    302      -6.8029      1.00000
    303      -6.7924      1.00000
    304      -6.7678      1.00000
    305      -6.7525      1.00000
    306      -6.7467      1.00000
    307      -6.7268      1.00000
    308      -6.7156      1.00000
    309      -6.6873      1.00000
    310      -6.6475      1.00000
    311      -6.6241      1.00000
    312      -6.5815      1.00000
    313      -6.5581      1.00000
    314      -6.5466      1.00000
    315      -6.5001      1.00000
    316      -6.4932      1.00000
    317      -6.4897      1.00000
    318      -6.4555      1.00000
    319      -6.4329      1.00000
    320      -6.4062      1.00000
    321      -6.3935      1.00000
    322      -6.3835      1.00000
    323      -6.3631      1.00000
    324      -6.3603      1.00000
    325      -6.3342      1.00000
    326      -6.3065      1.00000
    327      -6.2988      1.00000
    328      -6.2766      1.00000
    329      -6.2614      1.00000
    330      -6.2388      1.00000
    331      -6.2297      1.00000
    332      -6.2262      1.00000
    333      -6.2186      1.00000
    334      -6.1975      1.00000
    335      -6.1947      1.00000
    336      -6.1785      1.00000
    337      -6.1630      1.00000
    338      -6.1530      1.00000
    339      -6.1269      1.00000
    340      -6.0861      1.00000
    341      -6.0800      1.00000
    342      -6.0420      1.00000
    343      -6.0113      1.00000
    344      -6.0048      1.00000
    345      -5.9797      1.00000
    346      -5.9695      1.00000
    347      -5.9631      1.00000
    348      -5.9524      1.00000
    349      -5.9432      1.00000
    350      -5.9117      1.00000
    351      -5.8992      1.00000
    352      -5.8977      1.00000
    353      -5.8708      1.00000
    354      -5.8536      1.00000
    355      -5.8470      1.00000
    356      -5.7995      1.00000
    357      -5.7868      1.00000
    358      -5.7802      1.00000
    359      -5.7521      1.00000
    360      -5.7433      1.00000
    361      -5.7194      1.00000
    362      -5.6661      1.00000
    363      -5.6359      1.00000
    364      -5.6131      1.00000
    365      -5.5787      1.00000
    366      -5.5470      1.00000
    367      -5.5365      1.00000
    368      -5.5143      1.00000
    369      -5.4947      1.00000
    370      -5.4896      1.00000
    371      -5.4368      1.00000
    372      -5.4033      1.00000
    373      -5.3743      1.00000
    374      -5.3617      1.00000
    375      -5.3421      1.00000
    376      -5.3361      1.00000
    377      -5.3264      1.00000
    378      -5.2989      1.00000
    379      -5.2802      1.00000
    380      -5.2738      1.00000
    381      -5.2609      1.00000
    382      -5.2105      1.00000
    383      -5.2025      1.00000
    384      -5.1847      1.00000
    385      -5.1776      1.00000
    386      -5.1552      1.00000
    387      -5.1186      1.00000
    388      -5.1014      1.00000
    389      -5.0879      1.00000
    390      -5.0826      1.00000
    391      -5.0721      1.00000
    392      -5.0578      1.00000
    393      -5.0506      1.00000
    394      -5.0231      1.00000
    395      -5.0167      1.00000
    396      -4.9882      1.00000
    397      -4.9652      1.00000
    398      -4.9569      1.00000
    399      -4.9443      1.00000
    400      -4.9331      1.00000
    401      -4.9069      1.00000
    402      -4.8954      1.00000
    403      -4.8690      1.00000
    404      -4.8587      1.00000
    405      -4.8469      1.00000
    406      -4.8327      1.00000
    407      -4.8120      1.00000
    408      -4.7907      1.00000
    409      -4.7760      1.00000
    410      -4.7738      1.00000
    411      -4.7508      1.00000
    412      -4.7227      1.00000
    413      -4.7192      1.00000
    414      -4.6478      1.00000
    415      -4.6190      1.00000
    416      -4.5967      1.00000
    417      -4.5575      1.00000
    418      -4.3803      1.00000
    419      -4.1233      1.00000
    420      -4.1203      1.00000
    421      -4.0697      1.00000
    422      -4.0541      1.00000
    423      -4.0428      1.00000
    424      -3.9543      1.00000
    425      -3.9383      1.00000
    426      -3.9164      1.00000
    427      -3.9128      1.00000
    428      -3.8936      1.00000
    429      -3.8863      1.00000
    430      -3.8192      1.00000
    431      -3.7900      1.00000
    432      -3.7702      1.00000
    433      -3.6637      1.00000
    434      -3.6474      1.00000
    435      -2.2687      0.00000
    436      -2.2104      0.00000
    437      -1.7535      0.00000
    438      -1.4937      0.00000
    439      -0.6324      0.00000
    440      -0.5966      0.00000
    441      -0.5196      0.00000
    442      -0.4318      0.00000
    443      -0.4242      0.00000
    444      -0.3875      0.00000
    445      -0.3652      0.00000
    446      -0.3639      0.00000
    447      -0.3496      0.00000
    448      -0.2553      0.00000
    449      -0.2439      0.00000
    450      -0.2262      0.00000
    451      -0.2137      0.00000
    452      -0.2033      0.00000
    453      -0.1879      0.00000
    454      -0.1433      0.00000
    455      -0.1350      0.00000
    456      -0.0771      0.00000
    457      -0.0647      0.00000
    458      -0.0398      0.00000
    459      -0.0276      0.00000
    460       0.0021      0.00000
    461       0.0055      0.00000
    462       0.0171      0.00000
    463       0.0380      0.00000
    464       0.0410      0.00000
    465       0.0724      0.00000
    466       0.1486      0.00000
    467       0.1704      0.00000
    468       0.2043      0.00000
    469       0.2405      0.00000
    470       0.2784      0.00000
    471       0.3231      0.00000
    472       0.3403      0.00000
    473       0.4402      0.00000
    474       0.4639      0.00000
    475       0.4891      0.00000
    476       0.5281      0.00000
    477       0.5578      0.00000
    478       0.5844      0.00000
    479       0.6992      0.00000
    480       0.7619      0.00000
    481       0.7882      0.00000
    482       0.8881      0.00000
    483       1.0230      0.00000
    484       1.0548      0.00000
    485       1.0756      0.00000
    486       1.1761      0.00000
    487       1.2163      0.00000
    488       1.2272      0.00000
    489       1.2476      0.00000
    490       1.3535      0.00000
    491       1.3552      0.00000
    492       1.4062      0.00000
    493       1.4175      0.00000
    494       1.4465      0.00000
    495       1.4595      0.00000
    496       1.4760      0.00000
    497       1.5069      0.00000
    498       1.5487      0.00000
    499       1.6303      0.00000
    500       1.6783      0.00000
    501       1.8741      0.00000
    502       1.9384      0.00000
    503       1.9434      0.00000
    504       1.9729      0.00000
    505       2.1159      0.00000
    506       2.1700      0.00000
    507       2.2921      0.00000
    508       2.3551      0.00000
    509       2.3566      0.00000
    510       2.4042      0.00000
    511       2.4293      0.00000
    512       2.4407      0.00000
    513       2.4483      0.00000
    514       2.4791      0.00000
    515       2.4945      0.00000
    516       2.5132      0.00000
    517       2.5522      0.00000
    518       2.6346      0.00000
    519       2.6683      0.00000
    520       2.7027      0.00000
    521       2.7512      0.00000
    522       2.8408      0.00000
    523       2.8663      0.00000
    524       2.8771      0.00000
    525       2.9283      0.00000
    526       2.9827      0.00000
    527       3.0028      0.00000
    528       3.0201      0.00000
    529       3.0457      0.00000
    530       3.0626      0.00000
    531       3.0726      0.00000
    532       3.0744      0.00000
    533       3.0838      0.00000
    534       3.0993      0.00000
    535       3.1128      0.00000
    536       3.1178      0.00000
    537       3.1388      0.00000
    538       3.1569      0.00000
    539       3.1641      0.00000
    540       3.1889      0.00000
    541       3.2146      0.00000
    542       3.2222      0.00000
    543       3.2618      0.00000
    544       3.2723      0.00000
    545       3.2851      0.00000
    546       3.3064      0.00000
    547       3.3269      0.00000
    548       3.3489      0.00000
    549       3.3721      0.00000
    550       3.4172      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
-30.536   0.000  -0.002   5.084  -0.000   0.001   0.005   0.016
  0.000 -30.538   0.000  -0.000   5.084  -0.000  -0.020  -0.064
 -0.002   0.000 -30.539   0.001  -0.000   5.085   0.003   0.010
  5.084  -0.000   0.001   5.665   0.000  -0.000  -0.000   0.000
 -0.000   5.084  -0.000   0.000   5.666   0.000   0.002   0.000
  0.001  -0.000   5.085  -0.000   0.000   5.665  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.016  -0.064   0.010   0.000   0.000   0.000   7.112  35.173
 pseudopotential strength for first ion, spin component:           2
-30.536   0.000  -0.002   5.084  -0.000   0.001   0.005   0.016
  0.000 -30.538   0.000  -0.000   5.084  -0.000  -0.020  -0.064
 -0.002   0.000 -30.539   0.001  -0.000   5.085   0.003   0.010
  5.084  -0.000   0.001   5.665   0.000  -0.000  -0.000   0.000
 -0.000   5.084  -0.000   0.000   5.666   0.000   0.002   0.000
  0.001  -0.000   5.085  -0.000   0.000   5.665  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.016  -0.064   0.010   0.000   0.000   0.000   7.112  35.173
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.000  -0.016   0.006
  0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.066  -0.022
  0.000  -0.000   2.000   0.000  -0.000  -0.005  -0.011   0.004
 -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   0.007  -0.005   0.000
 -0.016   0.066  -0.011  -0.008   0.045  -0.005   0.221  -0.001
  0.006  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.964   0.000   5.990
  3        0.024   5.963   0.000   5.987
  4        0.142   0.146   0.052   0.340
  5        0.143   0.148   0.052   0.342
  6        0.146   0.157   0.057   0.361
  7        0.142   0.146   0.052   0.339
  8        0.142   0.147   0.052   0.342
  9        0.138   0.141   0.049   0.328
 10        0.149   0.159   0.058   0.366
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.141   0.150   0.054   0.345
 14        0.141   0.149   0.054   0.343
 15        0.452   0.689   7.233   8.374
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.638   0.048   0.000   0.685
 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        0.638   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.636   0.048   0.000   0.684
 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   0.686
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.642
 41        0.869   1.770   0.000   2.639
 42        0.869   1.771   0.000   2.639
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.641
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.771   0.000   2.642
 48        0.867   1.766   0.000   2.634
 49        0.872   1.776   0.000   2.648
 50        0.872   1.778   0.000   2.649
 51        0.868   1.768   0.000   2.636
 52        0.872   1.776   0.000   2.648
 53        0.868   1.768   0.000   2.635
 54        0.868   1.768   0.000   2.636
 55        0.872   1.777   0.000   2.649
 56        0.869   1.772   0.000   2.642
 57        0.870   1.770   0.000   2.640
 58        0.869   1.771   0.000   2.641
 59        0.869   1.770   0.000   2.639
 60        0.870   1.769   0.000   2.639
 61        0.869   1.772   0.000   2.641
 62        0.869   1.770   0.000   2.639
 63        0.870   1.771   0.000   2.640
 64        0.874   1.764   0.000   2.638
 65        0.875   1.780   0.000   2.655
 66        0.876   1.777   0.000   2.653
 67        0.873   1.769   0.000   2.642
 68        0.873   1.770   0.000   2.643
 69        0.876   1.774   0.000   2.650
 70        0.875   1.778   0.000   2.653
 71        0.874   1.766   0.000   2.640
 72        0.872   1.763   0.000   2.635
 73        0.875   1.779   0.000   2.654
 74        0.876   1.775   0.000   2.651
 75        0.872   1.768   0.000   2.640
 76        0.875   1.779   0.000   2.654
 77        0.873   1.766   0.000   2.639
 78        0.871   1.770   0.000   2.642
 79        0.876   1.773   0.000   2.650
 80        0.875   1.766   0.000   2.642
 81        0.874   1.777   0.000   2.651
 82        0.874   1.773   0.000   2.647
 83        0.874   1.772   0.000   2.646
 84        0.874   1.774   0.000   2.648
 85        0.875   1.770   0.000   2.644
 86        0.874   1.774   0.000   2.648
 87        0.875   1.769   0.000   2.644
 88        0.860   1.785   0.000   2.646
 89        0.864   1.791   0.000   2.655
 90        0.864   1.792   0.000   2.655
 91        0.861   1.783   0.000   2.644
 92        0.861   1.781   0.000   2.642
 93        0.863   1.792   0.000   2.655
 94        0.864   1.791   0.000   2.655
 95        0.861   1.784   0.000   2.644
 96        0.860   1.783   0.000   2.643
 97        0.864   1.790   0.000   2.654
 98        0.863   1.792   0.000   2.656
 99        0.861   1.783   0.000   2.644
100        0.864   1.791   0.000   2.655
101        0.860   1.783   0.000   2.643
102        0.861   1.782   0.000   2.643
103        0.863   1.793   0.000   2.656
104        0.861   1.788   0.000   2.649
105        0.863   1.785   0.000   2.648
106        0.862   1.784   0.000   2.646
107        0.862   1.786   0.000   2.648
108        0.862   1.785   0.000   2.648
109        0.861   1.786   0.000   2.648
110        0.862   1.785   0.000   2.648
111        0.861   1.786   0.000   2.647
112        1.267   2.574   0.000   3.841
113        1.263   2.585   0.000   3.849
114        1.266   2.580   0.000   3.846
115        1.263   2.584   0.000   3.847
116        1.263   2.582   0.000   3.845
117        1.265   2.576   0.000   3.842
118        1.262   2.586   0.000   3.849
119        1.267   2.575   0.000   3.842
120        1.252   2.577   0.000   3.829
121        1.264   2.587   0.000   3.852
122        1.267   2.581   0.000   3.848
123        1.249   2.578   0.000   3.827
124        1.264   2.589   0.000   3.853
125        1.252   2.576   0.000   3.828
126        1.248   2.577   0.000   3.826
127        1.268   2.581   0.000   3.849
128        1.267   2.574   0.000   3.841
129        1.264   2.583   0.000   3.847
130        1.266   2.578   0.000   3.844
131        1.263   2.585   0.000   3.848
132        1.264   2.583   0.000   3.846
133        1.266   2.574   0.000   3.840
134        1.263   2.584   0.000   3.846
135        1.267   2.576   0.000   3.844
136        1.262   2.582   0.000   3.844
137        1.267   2.587   0.000   3.855
138        1.265   2.591   0.000   3.856
139        1.266   2.571   0.000   3.836
140        1.268   2.586   0.000   3.854
141        1.262   2.580   0.000   3.842
142        1.265   2.571   0.000   3.836
143        1.265   2.591   0.000   3.856
144        1.265   2.575   0.000   3.841
145        1.264   2.583   0.000   3.847
146        1.267   2.578   0.000   3.845
147        1.263   2.584   0.000   3.847
148        1.264   2.584   0.000   3.847
149        1.266   2.577   0.000   3.843
150        1.263   2.586   0.000   3.848
151        1.266   2.579   0.000   3.845
152        1.268   2.569   0.000   3.836
153        1.263   2.582   0.000   3.845
154        1.266   2.577   0.000   3.843
155        1.265   2.577   0.000   3.842
156        1.264   2.580   0.000   3.844
157        1.266   2.579   0.000   3.845
158        1.263   2.581   0.000   3.844
159        1.267   2.567   0.000   3.834
160        1.280   2.562   0.000   3.841
161        1.279   2.567   0.000   3.846
162        1.279   2.566   0.000   3.845
163        1.278   2.566   0.000   3.844
164        1.278   2.567   0.000   3.845
165        1.279   2.562   0.000   3.841
166        1.279   2.566   0.000   3.845
167        1.280   2.564   0.000   3.844
168        1.281   2.563   0.000   3.843
169        1.279   2.571   0.000   3.850
170        1.280   2.567   0.000   3.847
171        1.279   2.568   0.000   3.847
172        1.279   2.571   0.000   3.851
173        1.281   2.563   0.000   3.844
174        1.280   2.568   0.000   3.848
175        1.280   2.567   0.000   3.848
176        1.280   2.561   0.000   3.841
177        1.279   2.568   0.000   3.846
178        1.279   2.565   0.000   3.844
179        1.279   2.566   0.000   3.845
180        1.279   2.568   0.000   3.846
181        1.279   2.562   0.000   3.841
182        1.279   2.566   0.000   3.845
183        1.280   2.564   0.000   3.844
184        1.278   2.565   0.000   3.843
185        1.280   2.570   0.000   3.850
186        1.279   2.571   0.000   3.851
187        1.280   2.559   0.000   3.839
188        1.281   2.569   0.000   3.850
189        1.279   2.564   0.000   3.843
190        1.279   2.560   0.000   3.839
191        1.279   2.571   0.000   3.851
192        1.279   2.562   0.000   3.841
193        1.279   2.567   0.000   3.846
194        1.280   2.566   0.000   3.846
195        1.279   2.566   0.000   3.845
196        1.279   2.567   0.000   3.847
197        1.280   2.562   0.000   3.842
198        1.279   2.566   0.000   3.845
199        1.279   2.567   0.000   3.846
200        1.279   2.562   0.000   3.842
201        1.279   2.567   0.000   3.846
202        1.280   2.563   0.000   3.843
203        1.279   2.567   0.000   3.846
204        1.279   2.566   0.000   3.845
205        1.280   2.565   0.000   3.845
206        1.279   2.567   0.000   3.846
207        1.279   2.560   0.000   3.839
208        1.591   3.626   0.000   5.217
209        1.594   3.634   0.000   5.228
210        1.591   3.626   0.000   5.217
211        1.608   3.164   0.000   4.772
------------------------------------------------
tot      208.380 410.334   7.819 626.533
 


 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   0.001   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        0.001   0.074   1.434   1.508
 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   0.000
 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       -0.001  -0.001   0.000  -0.001
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.001  -0.000   0.000  -0.001
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.001   0.000  -0.001
 78       -0.001  -0.000   0.000  -0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 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   0.000   0.000   0.000
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  -0.002   0.000  -0.001
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.001  -0.001   0.000   0.001
124        0.000   0.000   0.000   0.000
125        0.002   0.003   0.000   0.005
126        0.000  -0.004   0.000  -0.004
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
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        0.001   0.001   0.000   0.001
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   0.001
156        0.001   0.001   0.000   0.002
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.000   0.000   0.000
159        0.001  -0.001   0.000  -0.000
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
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       -0.001  -0.001   0.000  -0.002
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171       -0.002  -0.001   0.000  -0.003
172        0.000   0.000   0.000   0.000
173       -0.001  -0.001   0.000  -0.002
174       -0.002  -0.001   0.000  -0.002
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
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   0.001   0.000   0.001
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   0.001   0.000   0.001
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207       -0.000  -0.001   0.000  -0.001
208       -0.000  -0.000   0.000  -0.000
209        0.002   0.012   0.000   0.014
210       -0.000  -0.000   0.000  -0.000
211        0.014   1.114   0.000   1.127
------------------------------------------------
tot        0.015   1.196   1.434   2.645
 
    FORLOC:  cpu time    0.2324: real time    0.2325
    FORNL :  cpu time   13.8269: real time   13.9651
    STRESS:  cpu time   17.5795: real time   17.6119
    FORCOR:  cpu time    0.9102: real time    0.9110
    OFIELD:  cpu time    0.0021: real time    0.0022

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

         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)  -14.47241

 E6    (eV) :    -9.8811
 E8    (eV) :    -4.5913
 % E8        : 31.72
    FORVDW:  cpu time    1.8486: real time    1.8506

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   539.08915   539.08915   539.08915
  Ewald   19654.86734 17728.71489 14133.71499  -434.20551   344.17512   131.23464
  Hartree 31701.53858 29378.85977 26307.76905  -328.54247   248.10248    89.25760
  E(xc)   -3545.72250 -3544.04937 -3546.35304    -0.45599     0.48615     0.20868
  Local  -62338.19279-58064.54985-51431.74183   753.84198  -584.98846  -216.73416
  n-local -1239.49373 -1241.63271 -1235.03039     0.96674    -1.89880    -0.75162
  augment   290.19699   292.66089   289.31432    -0.05391     0.14154    -0.41511
  Kinetic 14947.11726 14918.43889 14952.92513     8.53464    -6.04045    -3.08952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.79698    -6.81258    -6.82953    -0.01365     0.00439     0.00063
  -------------------------------------------------------------------------------------
  Total       2.60331     0.71907     2.85783     0.07183    -0.01802    -0.28885
  in kB       0.62284     0.17204     0.68374     0.01719    -0.00431    -0.06911
  external pressure =        0.49 kB  Pullay stress =        0.00 kB


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

  length of vectors
    18.741200000 19.079000000 18.728600000     0.053358383  0.052413653  0.053394285


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.175E+02 -.196E+02 0.310E+03   0.167E+02 0.184E+02 -.305E+03   0.788E+00 0.119E+01 -.492E+01
   0.362E+03 -.489E+02 -.259E+01   -.357E+03 0.494E+02 0.189E+01   -.514E+01 -.495E+00 0.699E+00
   -.232E+02 0.313E+03 -.160E+02   0.220E+02 -.308E+03 0.152E+02   0.120E+01 -.493E+01 0.779E+00
   0.112E+03 -.104E+01 -.154E+02   -.111E+03 0.932E+00 0.159E+02   -.155E+01 0.124E+00 -.580E+00
   -.110E+03 0.585E+00 -.136E+02   0.109E+03 -.606E+00 0.138E+02   0.148E+01 0.233E-01 -.272E+00
   -.152E+02 -.127E+03 -.124E+01   0.156E+02 0.125E+03 0.119E+01   -.472E+00 0.200E+01 0.565E-01
   -.161E+01 -.157E+02 0.116E+03   0.158E+01 0.161E+02 -.115E+03   0.447E-01 -.516E+00 -.157E+01
   -.564E+00 -.132E+02 -.114E+03   0.591E+00 0.133E+02 0.113E+03   -.268E-01 -.186E+00 0.148E+01
   -.178E+01 0.115E+03 -.156E+02   0.173E+01 -.114E+03 0.162E+02   0.658E-01 -.164E+01 -.683E+00
   -.311E+00 -.108E+03 -.136E+02   0.322E+00 0.107E+03 0.138E+02   -.103E-01 0.155E+01 -.219E+00
   0.112E+03 -.998E+01 -.248E+01   -.111E+03 0.106E+02 0.240E+01   -.162E+01 -.712E+00 0.967E-01
   -.109E+03 -.815E+01 -.127E+01   0.108E+03 0.842E+01 0.127E+01   0.155E+01 -.320E+00 -.793E-02
   -.147E+02 -.160E+02 -.129E+03   0.150E+02 0.162E+02 0.128E+03   -.326E+00 -.179E+00 0.198E+01
   -.150E+02 -.156E+02 0.131E+03   0.155E+02 0.158E+02 -.129E+03   -.588E+00 -.166E+00 -.202E+01
   -.534E+02 0.295E+03 -.167E+01   0.541E+02 -.299E+03 0.166E+01   -.657E+00 0.461E+01 0.670E-02
   -.419E+02 0.493E+02 -.477E+02   0.468E+02 -.517E+02 0.502E+02   -.486E+01 0.245E+01 -.246E+01
   0.423E+02 -.466E+02 0.505E+02   -.472E+02 0.490E+02 -.530E+02   0.489E+01 -.235E+01 0.247E+01
   0.417E+02 -.481E+02 -.489E+02   -.466E+02 0.505E+02 0.513E+02   0.488E+01 -.237E+01 -.246E+01
   -.432E+02 0.467E+02 0.486E+02   0.481E+02 -.492E+02 -.511E+02   -.485E+01 0.244E+01 0.249E+01
   0.431E+02 0.480E+02 0.499E+02   -.479E+02 -.504E+02 -.525E+02   0.481E+01 0.249E+01 0.255E+01
   -.424E+02 -.462E+02 -.469E+02   0.473E+02 0.485E+02 0.493E+02   -.496E+01 -.228E+01 -.237E+01
   -.426E+02 -.451E+02 0.494E+02   0.475E+02 0.474E+02 -.518E+02   -.493E+01 -.230E+01 0.242E+01
   0.419E+02 0.500E+02 -.488E+02   -.467E+02 -.525E+02 0.514E+02   0.482E+01 0.248E+01 -.251E+01
   -.407E+02 -.440E+02 0.501E+02   0.430E+02 0.490E+02 -.524E+02   -.228E+01 -.500E+01 0.227E+01
   0.483E+02 0.405E+02 -.468E+02   -.508E+02 -.454E+02 0.492E+02   0.248E+01 0.490E+01 -.237E+01
   -.468E+02 0.399E+02 -.486E+02   0.492E+02 -.449E+02 0.510E+02   -.243E+01 0.492E+01 -.238E+01
   0.412E+02 -.449E+02 0.483E+02   -.436E+02 0.499E+02 -.506E+02   0.236E+01 -.495E+01 0.232E+01
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   -.165E+03 0.383E+03 -.651E+01   0.178E+03 -.415E+03 -.128E+02   -.129E+02 0.326E+02 0.193E+02
   0.516E+02 -.429E+03 -.352E+02   -.617E+02 0.462E+03 0.539E+02   0.102E+02 -.324E+02 -.187E+02
   -.428E+02 0.427E+02 0.430E+03   0.614E+02 -.531E+02 -.462E+03   -.187E+02 0.104E+02 0.324E+02
   0.759E+02 -.558E+02 -.384E+03   -.955E+02 0.684E+02 0.415E+03   0.196E+02 -.126E+02 -.307E+02
   0.492E+02 0.404E+02 -.413E+03   -.681E+02 -.509E+02 0.444E+03   0.190E+02 0.105E+02 -.319E+02
   -.763E+02 -.661E+02 0.386E+03   0.955E+02 0.786E+02 -.417E+03   -.192E+02 -.125E+02 0.310E+02
   -.776E+02 -.644E+02 -.376E+03   0.976E+02 0.779E+02 0.406E+03   -.200E+02 -.135E+02 -.300E+02
   0.605E+02 0.616E+02 0.404E+03   -.809E+02 -.731E+02 -.434E+03   0.203E+02 0.115E+02 0.306E+02
   0.734E+02 -.558E+02 0.394E+03   -.924E+02 0.678E+02 -.426E+03   0.190E+02 -.120E+02 0.313E+02
   -.264E+02 0.233E+02 -.434E+03   0.427E+02 -.319E+02 0.468E+03   -.163E+02 0.861E+01 -.341E+02
   -.715E+02 0.383E+03 -.585E+02   0.903E+02 -.414E+03 0.701E+02   -.189E+02 0.315E+02 -.116E+02
   0.590E+02 -.402E+03 0.455E+02   -.791E+02 0.433E+03 -.559E+02   0.201E+02 -.313E+02 0.104E+02
   0.761E+02 -.381E+03 -.526E+02   -.964E+02 0.412E+03 0.634E+02   0.203E+02 -.311E+02 -.108E+02
   -.547E+02 0.410E+03 0.542E+02   0.743E+02 -.441E+03 -.664E+02   -.197E+02 0.310E+02 0.122E+02
   -.402E+02 -.420E+03 0.317E+02   0.582E+02 0.453E+03 -.404E+02   -.179E+02 -.333E+02 0.870E+01
   0.700E+02 0.387E+03 -.507E+02   -.887E+02 -.419E+03 0.620E+02   0.187E+02 0.317E+02 -.114E+02
   0.672E+02 0.389E+03 0.687E+02   -.880E+02 -.418E+03 -.817E+02   0.208E+02 0.296E+02 0.130E+02
   -.759E+02 -.375E+03 -.600E+02   0.966E+02 0.405E+03 0.715E+02   -.207E+02 -.305E+02 -.114E+02
   0.372E+03 0.860E+02 0.688E+02   -.401E+03 -.998E+02 -.906E+02   0.284E+02 0.138E+02 0.218E+02
   -.366E+03 -.425E+02 -.600E+02   0.397E+03 0.538E+02 0.802E+02   -.309E+02 -.113E+02 -.202E+02
   -.407E+03 0.444E+02 -.394E+02   0.440E+03 -.550E+02 0.573E+02   -.326E+02 0.106E+02 -.180E+02
   0.380E+03 -.329E+02 0.554E+02   -.412E+03 0.431E+02 -.748E+02   0.319E+02 -.102E+02 0.195E+02
   -.370E+03 -.359E+02 0.594E+02   0.401E+03 0.467E+02 -.793E+02   -.313E+02 -.108E+02 0.199E+02
   0.405E+03 0.614E+02 -.492E+02   -.436E+03 -.736E+02 0.689E+02   0.310E+02 0.122E+02 -.198E+02
   0.371E+03 -.451E+02 -.595E+02   -.402E+03 0.559E+02 0.792E+02   0.315E+02 -.107E+02 -.197E+02
   -.386E+03 0.595E+02 0.574E+02   0.417E+03 -.718E+02 -.776E+02   -.304E+02 0.123E+02 0.202E+02
   0.134E+03 -.101E+03 -.395E+03   -.149E+03 0.124E+03 0.422E+03   0.145E+02 -.230E+02 -.268E+02
   -.730E+02 0.648E+02 0.395E+03   0.850E+02 -.846E+02 -.426E+03   -.120E+02 0.198E+02 0.309E+02
   0.680E+02 0.455E+02 0.424E+03   -.798E+02 -.648E+02 -.455E+03   0.118E+02 0.193E+02 0.315E+02
   -.950E+02 -.870E+02 -.424E+03   0.106E+03 0.106E+03 0.455E+03   -.112E+02 -.195E+02 -.309E+02
   -.992E+02 -.878E+02 0.430E+03   0.110E+03 0.107E+03 -.461E+03   -.111E+02 -.192E+02 0.312E+02
   0.507E+02 0.337E+02 -.429E+03   -.617E+02 -.520E+02 0.461E+03   0.110E+02 0.183E+02 -.324E+02
   -.728E+02 0.654E+02 -.386E+03   0.855E+02 -.857E+02 0.416E+03   -.127E+02 0.204E+02 -.301E+02
   0.146E+03 -.103E+03 0.397E+03   -.161E+03 0.126E+03 -.423E+03   0.150E+02 -.232E+02 0.263E+02
   -.610E+01 0.232E+01 -.135E+03   0.613E+01 -.223E+01 0.136E+03   -.297E-01 -.953E-01 -.939E+00
   -.155E+03 -.120E+03 -.107E+01   0.156E+03 0.120E+03 0.107E+01   -.120E+01 0.403E+00 -.710E-02
   -.792E+01 -.125E+03 -.722E+01   0.796E+01 0.126E+03 0.726E+01   -.451E-01 -.941E+00 -.453E-01
   -.116E+02 0.730E+03 -.583E+01   0.116E+02 -.750E+03 0.598E+01   0.389E-01 0.202E+02 -.143E+00
 -----------------------------------------------------------------------------------------------
   0.695E+01 -.212E+02 0.110E+02   -.284E-13 0.114E-12 0.904E-12   -.694E+01 0.212E+02 -.110E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.49469     18.66558      6.84101        -0.002606     -0.003075      0.002909
      6.92803      0.22401     18.64280         0.006845      0.007152      0.000582
     18.44635      7.00212     18.46320        -0.010570      0.002584     -0.001612
     16.15698     19.03892      9.43239         0.004954     -0.002996      0.000776
      2.61614     19.04829      9.43587        -0.002141     -0.001365      0.001846
      9.40577      2.65310      0.04131         0.000234     -0.005421     -0.000561
      0.01896      9.62603     16.16969         0.000990     -0.003052      0.001421
      0.01767      9.61484      2.64357         0.003095     -0.001977     -0.000888
      0.01635     16.44828      9.44479         0.003164     -0.001472      0.001885
      0.01870      2.53635      9.42575         0.002719      0.001999      0.000716
     16.16800      9.55562      0.04017         0.001511      0.002337     -0.000951
      2.59944      9.55605      0.04900        -0.000218      0.001881     -0.000690
      9.40287      0.03662      2.48460        -0.001761      0.008748     -0.001518
      9.40837      0.03842     16.31237        -0.002840      0.007946      0.000454
      9.38864     16.22824      0.03327        -0.000458     -0.007943     -0.001245
     16.66781     13.95513      5.03416         0.002836     -0.001119      0.007538
      2.01232      5.16348     13.67618        -0.007270      0.000448      0.004428
      1.93591      5.08279      5.06783        -0.003948      0.000676     -0.002326
     16.62924     13.91780     13.71383         0.008231      0.001763     -0.003121
      2.16268     13.90548     13.69628        -0.004861     -0.000210     -0.007266
     16.84642      5.06491      5.05424         0.002693      0.000115     -0.003601
     16.74600      5.15870     13.65000         0.002522      0.002188     -0.000475
      2.07688     13.98930      5.03398        -0.006703      0.002454      0.004078
      5.11875     17.04253     13.82757         0.004206      0.009966      0.010988
     13.73541      2.07571      5.06123        -0.003348     -0.008919     -0.003435
      4.99510      2.04370      5.03093         0.003015     -0.004789     -0.002698
     13.62210     17.00899     13.78851        -0.001339      0.007965      0.006157
     13.65272      2.15589     13.65633        -0.002856     -0.003376      0.003393
      5.04061     17.12409      4.89786         0.003350      0.006140     -0.007671
     13.65885     17.05048      4.95507        -0.005067      0.003622     -0.005441
      5.07441      2.13146     13.70054         0.002504     -0.006681      0.001748
     13.69407      5.20150     16.70633        -0.009317      0.004102      0.003785
      5.10747     13.94959      1.96857        -0.005767     -0.002255     -0.003536
      4.98604      5.12744      2.01443         0.007595      0.000535     -0.006933
     13.62574     13.92559     16.81041         0.005912     -0.003995      0.003417
     13.62680     13.92644      1.97639         0.007184     -0.006530     -0.003332
      5.02133      5.16071     16.77223         0.008531      0.000398      0.004795
      5.14101     13.91905     16.81439        -0.004397     -0.004773      0.005051
     13.73889      5.16656      2.05792        -0.007249      0.001990     -0.006627
     15.78278     14.40054      4.58211        -0.010888     -0.001504     -0.002589
      2.90583      4.73128     14.12498         0.006947     -0.005679      0.013164
      2.82966      4.65021      4.61967         0.009558     -0.007811     -0.007642
     15.74651     14.36438     14.16898        -0.009876      0.002612      0.006082
      3.03589     14.35945     14.16265         0.011927      0.004265      0.007609
     15.93605      4.65042      4.62276        -0.005821     -0.008516     -0.002388
     15.84424      4.73592     14.09102        -0.012730     -0.003800      0.000498
      2.95505     14.43905      4.57268         0.009102      0.004604      0.000418
      4.69693     16.12713     14.24127        -0.009741     -0.002892      0.013314
     14.18476      2.96736      4.62696         0.010381      0.010681     -0.008187
      4.55300      2.94044      4.59967        -0.002045      0.004457     -0.010843
     14.05526     16.10378     14.21242         0.011577     -0.003324      0.000668
     14.10154      3.04635     14.09385        -0.003880      0.005064      0.004819
      4.62147     16.20349      4.49286        -0.004480     -0.000305     -0.010954
     14.09016     16.14196      4.53600        -0.005023     -0.005643     -0.012851
      4.63165      3.02505     14.13742        -0.002835      0.009983      0.014480
     14.12577      4.75943     15.80969         0.001779     -0.005228     -0.013434
      4.65930     14.41528      2.84577        -0.008004      0.007634      0.004414
      4.54758      4.67451      2.90251        -0.001598     -0.014397      0.013174
     14.05907     14.36803     15.91411         0.014294      0.000903     -0.009636
     14.07367     14.38242      2.85934         0.006837      0.004252      0.008633
      4.60070      4.72843     15.86547         0.000380     -0.008781     -0.002901
      4.70893     14.36765     15.92057        -0.015180      0.000716     -0.008140
     14.18663      4.70740      2.93815        -0.001348     -0.009414      0.008311
     15.84881     16.17787      6.30051        -0.015653     -0.005020     -0.015042
      2.90601      2.95249     12.38903         0.004996     -0.002250      0.010479
      2.81254      2.84773      6.33195         0.006302      0.004882     -0.008766
     15.80024     16.12707     12.43336        -0.002852      0.003282      0.018170
      2.97748     16.12750     12.43293         0.001907      0.000280      0.013319
     15.96913      2.83649      6.31824        -0.014401      0.000084     -0.022414
     15.84235      2.95612     12.35822        -0.006452     -0.003219      0.001974
      2.87260     16.23964      6.26839         0.000093     -0.002760     -0.009459
      6.39055     16.17630     16.07006         0.006734     -0.007003      0.013639
     12.40140      2.98101      2.92746         0.009617     -0.001723      0.008865
      6.28709      2.90043      2.85625        -0.008257      0.004697     -0.005613
     12.32963     16.13994     16.00118        -0.005567     -0.004636      0.007770
     12.36204      3.01496     15.83854         0.009728      0.007721     -0.006836
      6.34864     16.21904      2.69951        -0.005536     -0.009149     -0.008172
     12.33870     16.14865      2.76971        -0.003073     -0.010165      0.002293
      6.32688      2.94553     15.91993        -0.012540     -0.002615     -0.006194
     15.90158      6.48051     15.85665        -0.007502     -0.002839     -0.006278
      2.94004     12.62546      2.88937         0.003935      0.015162      0.007581
      2.79903      6.42721      2.88367         0.014835     -0.015423      0.009035
     15.80447     12.59945     15.90123        -0.003215      0.021004     -0.008058
     15.80475     12.59878      2.88891        -0.001856      0.014820      0.010544
      2.83219      6.45659     15.91231         0.004280     -0.004323      0.001065
      2.98687     12.57916     15.88171         0.002276      0.011683     -0.002650
     15.97735      6.41838      2.88127         0.002788     -0.004574      0.006136
     15.22443     15.56441      5.12601         0.000899      0.002823     -0.001708
      3.49382      3.59293     13.55804        -0.002801     -0.003237     -0.003519
      3.40719      3.49911      5.17203         0.001558      0.003159     -0.007570
     15.18316     15.52123     13.61534        -0.002183      0.006070      0.005651
      3.58655     15.52980     13.62396         0.011898      0.004112      0.011085
     15.35135      3.50444      5.17860         0.004641     -0.003028      0.002561
     15.25200      3.59929     13.52478         0.002290      0.002541      0.003537
      3.49864     15.61852      5.09810         0.003755      0.013667     -0.002199
      5.25379     15.54630     15.39235        -0.008960     -0.002753      0.002302
     13.60182      3.56924      3.50801         0.004347      0.001663     -0.003526
      5.11942      3.52592      3.46420        -0.011728      0.005287      0.001686
     13.49557     15.52707     15.36288         0.010044     -0.006783      0.000941
     13.53982      3.62485     15.23531         0.000290     -0.002197      0.001209
      5.19685     15.60196      3.36228         0.003191      0.002744     -0.005305
     13.51699     15.55004      3.39957         0.003454     -0.006494     -0.000712
      5.18034      3.59015     15.29159         0.001026      0.000219      0.001659
     15.27763      5.31374     15.23513        -0.004578      0.000326      0.000692
      3.53458     13.83708      3.44884        -0.007826      0.003800      0.000046
      3.40197      5.23707      3.48269         0.001516      0.002982     -0.006734
     15.18640     13.78858     15.31648         0.006309      0.003446      0.000739
     15.20627     13.80810      3.45148         0.003713     -0.007742      0.000305
      3.46023      5.29653     15.28146         0.000647      0.001175      0.000074
      3.59458     13.77860     15.30806        -0.001158      0.004850     -0.004771
     15.35309      5.24741      3.49677         0.005344      0.004811     -0.004972
     16.24466     17.50716      7.91196         0.006251      0.012658      0.017413
      2.55741      1.56900     10.82597        -0.007107     -0.013936     -0.012941
      2.46665      1.46455      7.89989        -0.003020     -0.012095      0.019716
     16.20564     17.45785     10.83276         0.010612      0.017994     -0.015481
      2.58208     17.44842     10.82206        -0.006965      0.017275     -0.014896
     16.39694      1.40144      7.82362         0.009032     -0.013873      0.012651
     16.17995      1.59132     10.77514         0.006230     -0.012323     -0.016790
      2.50485     17.55016      7.89845        -0.004783      0.017465      0.015433
      8.01458     16.48195     17.38718         0.018504      0.002386      0.004866
     10.75998      2.63694      1.64299        -0.020536     -0.011543     -0.012215
      7.85149      2.45959      1.49907         0.016165     -0.012322     -0.013914
     10.74654     16.50403     17.34695        -0.015786      0.014239      0.005856
     10.76181      2.63717     17.16548        -0.017577     -0.010220      0.012230
      7.98614     16.51802      1.39962         0.013789      0.011793     -0.009197
     10.73338     16.48469      1.44476        -0.022388      0.005244     -0.006865
      7.87329      2.50084     17.29713         0.019761     -0.012668      0.010337
     17.24331      8.08120     16.25293         0.008775      0.018398      0.001571
      1.61293     11.00700      2.57005        -0.018266     -0.018849     -0.007904
      1.50843      8.07286      2.53306        -0.012717      0.018194     -0.005122
     17.15904     11.00562     16.24502         0.020683     -0.018198      0.011206
     17.14152     10.98508      2.57390         0.018207     -0.022103     -0.008150
      1.46215      8.01603     16.36451        -0.013646      0.010838      0.011481
      1.65382     10.96564     16.21136        -0.017144     -0.019909      0.007571
     17.27572      8.06324      2.54445         0.011624      0.016046     -0.004727
     17.14797     16.49098     10.83435         0.016812      0.011737     -0.017479
      1.49920      2.40019      7.92663        -0.012960     -0.003282      0.020344
      1.58182      2.49770     10.80885        -0.016116     -0.006734     -0.016583
     17.22090     16.56694      7.88208         0.010724      0.006373      0.019649
     17.29717      2.40238      7.90661         0.016078     -0.005243      0.019837
      1.65227     16.46889     10.81052        -0.011910      0.010179     -0.018465
      1.48870     16.66006      7.83000        -0.012141      0.011957      0.011561
     17.17228      2.50323     10.78023         0.014059     -0.005914     -0.017820
     16.43321      7.96155      1.49283         0.008682      0.011844     -0.013970
      2.59313     10.95317     17.18102        -0.011443     -0.018171      0.015054
      2.45686      8.03614     17.27873        -0.003474      0.019401      0.015135
     16.16371     10.92355      1.64491         0.009954     -0.021380     -0.013338
      2.57064     10.97297      1.61997        -0.012113     -0.017291     -0.015851
     16.31084      8.04610     17.23507         0.004012      0.018580      0.009548
     16.20474     10.97311     17.19872         0.012135     -0.018444      0.016666
      2.43526      8.03885      1.55450        -0.001233      0.021136     -0.011725
      7.85997     17.62429      2.16823         0.000380      0.013386     -0.000592
     10.77815      1.66495     16.22868        -0.014761     -0.017977      0.004734
      7.84530      1.52889     16.35590         0.015686     -0.016195      0.001121
     10.70415     17.45315      2.39228        -0.005626      0.003961     -0.005380
     10.71228     17.46325     16.39196        -0.006119      0.008310     -0.003431
      7.86405      1.53387      2.48314         0.017015     -0.019486     -0.004397
     10.79727      1.64822      2.56196        -0.013368     -0.016785     -0.004111
      7.86571     17.60718     16.64697        -0.002464      0.007557      0.012409
     15.38262     17.28334      6.93099        -0.009910      0.003167     -0.009049
      3.39930      1.83319     11.81000         0.008347     -0.000848      0.012449
      3.30044      1.72120      6.90316         0.012370     -0.000349     -0.008563
     15.35393     17.24928     11.82316        -0.006340      0.006135      0.010238
      3.41919     17.25354     11.82726         0.009109      0.008314      0.011302
     15.55461      1.65275      6.82563        -0.003270     -0.002808     -0.013152
     15.33508      1.85452     11.75769        -0.011103     -0.000366      0.007726
      3.37566     17.30830      6.93380         0.012547      0.007495     -0.010528
      7.11237     15.58600     17.05803         0.008238     -0.018693      0.002549
     11.75356      3.48032      1.85345         0.005081      0.009615     -0.003916
      6.86854      3.32264      1.71270        -0.009651      0.002197     -0.002338
     11.73960     15.67201     17.12626        -0.002380     -0.007948      0.005812
     11.74262      3.49099     16.94013         0.007437      0.007239      0.001144
      7.05801     15.63549      1.70123         0.001847     -0.007287     -0.006701
     11.73769     15.66498      1.65792        -0.008128     -0.020466     -0.007162
      6.92989      3.39301     17.04415        -0.004996      0.007560      0.001356
     17.00728      7.10735     15.38561        -0.004442     -0.007285     -0.017410
      1.82512     12.03351      3.37524        -0.009393      0.009607      0.013010
      1.71393      7.07024      3.37423        -0.002947     -0.012225      0.010774
     16.92789     12.01478     15.42291         0.010432      0.009055     -0.010051
     16.93552     12.02497      3.36236         0.008474      0.007908      0.011184
      1.67764      7.02826     15.50087        -0.004396     -0.014353     -0.003425
      1.88120     11.97545     15.38833        -0.006462      0.004870     -0.015814
     17.01270      7.10998      3.41977        -0.006025     -0.011239      0.015336
     16.91340     15.64894     11.82730         0.007520     -0.010801      0.006956
      1.69225      3.27477      6.95311        -0.002351      0.014626     -0.008920
      1.77923      3.37349     11.77735        -0.005519      0.015432      0.009783
     16.99215     15.73060      6.87610         0.003814     -0.012795     -0.004263
     17.05266      3.30691      6.97757         0.004162      0.017042     -0.007351
      1.88100     15.63287     11.81025        -0.001986     -0.010463      0.005413
      1.70004     15.83255      6.80933        -0.004756     -0.002093     -0.010434
     16.98152      3.36642     11.76072         0.003497      0.014087      0.008366
     15.61343      6.93054      1.68436        -0.009456     -0.009096     -0.008242
      3.43578     11.95374     16.99364         0.010066      0.008594      0.001018
      3.32014      7.07050     17.01803         0.018234     -0.006043      0.001575
     15.31804     11.92467      1.82341        -0.009811      0.006126     -0.003308
      3.41082     11.97706      1.80087         0.007081      0.010041     -0.004417
     15.46676      7.04878     17.00699        -0.015404     -0.006820     -0.000961
     15.34817     11.96125     17.00286        -0.008075      0.007819      0.004175
      3.25118      7.01410      1.75135         0.015768     -0.005932     -0.001770
      6.82929     17.44924      2.99004        -0.012870      0.009220      0.002650
     11.77311      1.88374     15.38669         0.011019     -0.007494     -0.010198
      6.88049      1.78827     15.48560        -0.010972     -0.001684     -0.014036
     11.70766     17.25503      3.22742         0.009888      0.002845      0.001383
     11.70217     17.24930     15.54404         0.007897      0.004286     -0.013762
      6.89159      1.78930      3.34196        -0.010524     -0.007886      0.012816
     11.81805      1.84584      3.37739         0.012825     -0.004911      0.008917
      6.84217     17.42523     15.81400        -0.018429      0.010204      0.014554
      0.01504     19.01118      9.51300         0.001284     -0.000998     -0.001590
      9.59792      0.14595      0.03489         0.005793     -0.003041     -0.000642
      0.01162      9.66565      0.03793         0.001255     -0.000785      0.000272
      9.37292     14.51214      0.04862        -0.000885      0.006919      0.001280
 -----------------------------------------------------------------------------------
    total drift:                                0.004903      0.000258      0.000336


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1587.82042090 eV

  energy  without entropy=    -1587.82042090  energy(sigma->0) =    -1587.82042090
 


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


    POTLOK:  cpu time    0.8882: real time    0.8890


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


 stress matrix after NEB project (eV)
      2.60331      0.07183     -0.28885
      0.07183      0.71907     -0.01802
     -0.28885     -0.01802      2.85783
  FORCES: max atom, RMS     0.029773    0.015823
  FORCE total and by dimension    0.229847    0.022414
  Stress total and by dimension    3.954658    2.857830
 writing wavefunctions
     LOOP+:  cpu time  123.5583: real time  124.1805
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.964   0.000   5.990
  3        0.024   5.963   0.000   5.987
  4        0.142   0.146   0.052   0.340
  5        0.143   0.148   0.052   0.342
  6        0.146   0.157   0.057   0.361
  7        0.142   0.146   0.052   0.339
  8        0.142   0.147   0.052   0.342
  9        0.138   0.141   0.049   0.328
 10        0.149   0.159   0.058   0.366
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.141   0.150   0.054   0.345
 14        0.141   0.149   0.054   0.343
 15        0.452   0.689   7.233   8.374
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.638   0.048   0.000   0.685
 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        0.638   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.636   0.048   0.000   0.684
 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   0.686
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.642
 41        0.869   1.770   0.000   2.639
 42        0.869   1.771   0.000   2.639
 43        0.870   1.772   0.000   2.642
 44        0.870   1.771   0.000   2.641
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.771   0.000   2.642
 48        0.867   1.766   0.000   2.634
 49        0.872   1.776   0.000   2.648
 50        0.872   1.778   0.000   2.649
 51        0.868   1.768   0.000   2.636
 52        0.872   1.776   0.000   2.648
 53        0.868   1.768   0.000   2.635
 54        0.868   1.768   0.000   2.636
 55        0.872   1.777   0.000   2.649
 56        0.869   1.772   0.000   2.642
 57        0.870   1.770   0.000   2.640
 58        0.869   1.771   0.000   2.641
 59        0.869   1.770   0.000   2.639
 60        0.870   1.769   0.000   2.639
 61        0.869   1.772   0.000   2.641
 62        0.869   1.770   0.000   2.639
 63        0.870   1.771   0.000   2.640
 64        0.874   1.764   0.000   2.638
 65        0.875   1.780   0.000   2.655
 66        0.876   1.777   0.000   2.653
 67        0.873   1.769   0.000   2.642
 68        0.873   1.770   0.000   2.643
 69        0.876   1.774   0.000   2.650
 70        0.875   1.778   0.000   2.653
 71        0.874   1.766   0.000   2.640
 72        0.872   1.763   0.000   2.635
 73        0.875   1.779   0.000   2.654
 74        0.876   1.775   0.000   2.651
 75        0.872   1.768   0.000   2.640
 76        0.875   1.779   0.000   2.654
 77        0.873   1.766   0.000   2.639
 78        0.871   1.770   0.000   2.642
 79        0.876   1.773   0.000   2.650
 80        0.875   1.766   0.000   2.642
 81        0.874   1.777   0.000   2.651
 82        0.874   1.773   0.000   2.647
 83        0.874   1.772   0.000   2.646
 84        0.874   1.774   0.000   2.648
 85        0.875   1.770   0.000   2.644
 86        0.874   1.774   0.000   2.648
 87        0.875   1.769   0.000   2.644
 88        0.860   1.785   0.000   2.646
 89        0.864   1.791   0.000   2.655
 90        0.864   1.792   0.000   2.655
 91        0.861   1.783   0.000   2.644
 92        0.861   1.781   0.000   2.642
 93        0.863   1.792   0.000   2.655
 94        0.864   1.791   0.000   2.655
 95        0.861   1.784   0.000   2.644
 96        0.860   1.783   0.000   2.643
 97        0.864   1.790   0.000   2.654
 98        0.863   1.792   0.000   2.656
 99        0.861   1.783   0.000   2.644
100        0.864   1.791   0.000   2.655
101        0.860   1.783   0.000   2.643
102        0.861   1.782   0.000   2.643
103        0.863   1.793   0.000   2.656
104        0.861   1.788   0.000   2.649
105        0.863   1.785   0.000   2.648
106        0.862   1.784   0.000   2.646
107        0.862   1.786   0.000   2.648
108        0.862   1.785   0.000   2.648
109        0.861   1.786   0.000   2.648
110        0.862   1.785   0.000   2.648
111        0.861   1.786   0.000   2.647
112        1.267   2.574   0.000   3.841
113        1.263   2.585   0.000   3.849
114        1.266   2.580   0.000   3.846
115        1.263   2.584   0.000   3.847
116        1.263   2.582   0.000   3.845
117        1.265   2.576   0.000   3.842
118        1.262   2.586   0.000   3.849
119        1.267   2.575   0.000   3.842
120        1.252   2.577   0.000   3.829
121        1.264   2.587   0.000   3.852
122        1.267   2.581   0.000   3.848
123        1.249   2.578   0.000   3.827
124        1.264   2.589   0.000   3.853
125        1.252   2.576   0.000   3.828
126        1.248   2.577   0.000   3.826
127        1.268   2.581   0.000   3.849
128        1.267   2.574   0.000   3.841
129        1.264   2.583   0.000   3.847
130        1.266   2.578   0.000   3.844
131        1.263   2.585   0.000   3.848
132        1.264   2.583   0.000   3.846
133        1.266   2.574   0.000   3.840
134        1.263   2.584   0.000   3.846
135        1.267   2.576   0.000   3.844
136        1.262   2.582   0.000   3.844
137        1.267   2.587   0.000   3.855
138        1.265   2.591   0.000   3.856
139        1.266   2.571   0.000   3.836
140        1.268   2.586   0.000   3.854
141        1.262   2.580   0.000   3.842
142        1.265   2.571   0.000   3.836
143        1.265   2.591   0.000   3.856
144        1.265   2.575   0.000   3.841
145        1.264   2.583   0.000   3.847
146        1.267   2.578   0.000   3.845
147        1.263   2.584   0.000   3.847
148        1.264   2.584   0.000   3.847
149        1.266   2.577   0.000   3.843
150        1.263   2.586   0.000   3.848
151        1.266   2.579   0.000   3.845
152        1.268   2.569   0.000   3.836
153        1.263   2.582   0.000   3.845
154        1.266   2.577   0.000   3.843
155        1.265   2.577   0.000   3.842
156        1.264   2.580   0.000   3.844
157        1.266   2.579   0.000   3.845
158        1.263   2.581   0.000   3.844
159        1.267   2.567   0.000   3.834
160        1.280   2.562   0.000   3.841
161        1.279   2.567   0.000   3.846
162        1.279   2.566   0.000   3.845
163        1.278   2.566   0.000   3.844
164        1.278   2.567   0.000   3.845
165        1.279   2.562   0.000   3.841
166        1.279   2.566   0.000   3.845
167        1.280   2.564   0.000   3.844
168        1.281   2.563   0.000   3.843
169        1.279   2.571   0.000   3.850
170        1.280   2.567   0.000   3.847
171        1.279   2.568   0.000   3.847
172        1.279   2.571   0.000   3.851
173        1.281   2.563   0.000   3.844
174        1.280   2.568   0.000   3.848
175        1.280   2.567   0.000   3.848
176        1.280   2.561   0.000   3.841
177        1.279   2.568   0.000   3.846
178        1.279   2.565   0.000   3.844
179        1.279   2.566   0.000   3.845
180        1.279   2.568   0.000   3.846
181        1.279   2.562   0.000   3.841
182        1.279   2.566   0.000   3.845
183        1.280   2.564   0.000   3.844
184        1.278   2.565   0.000   3.843
185        1.280   2.570   0.000   3.850
186        1.279   2.571   0.000   3.851
187        1.280   2.559   0.000   3.839
188        1.281   2.569   0.000   3.850
189        1.279   2.564   0.000   3.843
190        1.279   2.560   0.000   3.839
191        1.279   2.571   0.000   3.851
192        1.279   2.562   0.000   3.841
193        1.279   2.567   0.000   3.846
194        1.280   2.566   0.000   3.846
195        1.279   2.566   0.000   3.845
196        1.279   2.567   0.000   3.847
197        1.280   2.562   0.000   3.842
198        1.279   2.566   0.000   3.845
199        1.279   2.567   0.000   3.846
200        1.279   2.562   0.000   3.842
201        1.279   2.567   0.000   3.846
202        1.280   2.563   0.000   3.843
203        1.279   2.567   0.000   3.846
204        1.279   2.566   0.000   3.845
205        1.280   2.565   0.000   3.845
206        1.279   2.567   0.000   3.846
207        1.279   2.560   0.000   3.839
208        1.591   3.626   0.000   5.217
209        1.594   3.634   0.000   5.228
210        1.591   3.626   0.000   5.217
211        1.608   3.164   0.000   4.772
------------------------------------------------
tot      208.380 410.334   7.819 626.533
 


 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   0.001   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        0.001   0.074   1.434   1.508
 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   0.000
 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       -0.001  -0.001   0.000  -0.001
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.001  -0.000   0.000  -0.001
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.001   0.000  -0.001
 78       -0.001  -0.000   0.000  -0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 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   0.000   0.000   0.000
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  -0.002   0.000  -0.001
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.001  -0.001   0.000   0.001
124        0.000   0.000   0.000   0.000
125        0.002   0.003   0.000   0.005
126        0.000  -0.004   0.000  -0.004
127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
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        0.001   0.001   0.000   0.001
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   0.001
156        0.001   0.001   0.000   0.002
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.000   0.000   0.000
159        0.001  -0.001   0.000  -0.000
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
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       -0.001  -0.001   0.000  -0.002
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171       -0.002  -0.001   0.000  -0.003
172        0.000   0.000   0.000   0.000
173       -0.001  -0.001   0.000  -0.002
174       -0.002  -0.001   0.000  -0.002
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000   0.000   0.000   0.000
179       -0.000  -0.000   0.000  -0.000
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   0.001   0.000   0.001
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   0.001   0.000   0.001
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207       -0.000  -0.001   0.000  -0.001
208       -0.000  -0.000   0.000  -0.000
209        0.002   0.012   0.000   0.014
210       -0.000  -0.000   0.000  -0.000
211        0.014   1.114   0.000   1.127
------------------------------------------------
tot        0.015   1.196   1.434   2.645
 

 total amount of memory used by VASP on root node   187137. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40842. kBytes
   fftplans  :      14051. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48099. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      247.067
                            User time (sec):      243.210
                          System time (sec):        3.857
                         Elapsed time (sec):      250.339
  
                   Maximum memory used (kb):      470068.
                   Average memory used (kb):           0.
  
                          Minor page faults:       109122
                          Major page faults:            9
                 Voluntary context switches:         6743
