 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  03:56:05
 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 Ni 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 Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   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     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 Ni 02Aug2007                  :
 energy of atom  3       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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 Ni  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 Ni  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.637  0.985  0.974-
   2  0.003  0.988  0.629- 210 2.70
   3  0.024  0.636  0.976-
   4  0.496  0.006  0.140- 116 2.11 119 2.12 113 2.12 118 2.16 209 2.61   9 3.65  10 3.66
   5  0.497  0.003  0.864- 117 2.11 114 2.12 115 2.18 120 2.20 209 2.55  10 3.61
   6  0.998  0.862  0.498- 122 2.10 125 2.10 128 2.13 123 2.16 210 2.50  13 3.58  14 3.59
   7  0.136  0.498  0.001- 132 2.10 135 2.12 134 2.16 129 2.20 211 2.59  12 3.64
   8  0.858  0.498  0.002- 133 2.11 130 2.13 136 2.13 131 2.16 211 2.60  11 3.65
   9  0.497  0.141  0.001- 137 2.13 142 2.14 140 2.15 143 2.18 209 2.57   4 3.65
  10  0.497  0.870  0.002- 144 2.07 139 2.10 138 2.11 141 2.18 209 2.59   5 3.61   4 3.66
  11  0.997  0.502  0.140- 148 2.11 151 2.11 145 2.13 150 2.15 211 2.61   8 3.65
  12  0.998  0.499  0.864- 149 2.10 146 2.11 147 2.15 152 2.19 211 2.55   7 3.64
  13  0.867  0.000  0.500- 156 2.10 159 2.13 158 2.14 153 2.20 210 2.46   6 3.58
  14  0.130  0.999  0.497- 157 2.11 154 2.12 155 2.16 160 2.18 210 2.46   6 3.59
  15  0.999  0.145  0.500- 124 1.93 127 1.93 126 1.93 121 1.93 212 1.96
  16  0.735  0.266  0.108-  41 1.09
  17  0.275  0.726  0.888-  42 1.09
  18  0.722  0.725  0.889-  43 1.09
  19  0.269  0.276  0.115-  44 1.09
  20  0.267  0.269  0.889-  45 1.09
  21  0.729  0.737  0.101-  46 1.09
  22  0.274  0.729  0.107-  47 1.09
  23  0.728  0.272  0.886-  48 1.09
  24  0.263  0.109  0.725-  49 1.09
  25  0.729  0.895  0.267-  50 1.09
  26  0.721  0.883  0.725-  51 1.09
  27  0.259  0.109  0.271-  52 1.09
  28  0.279  0.881  0.279-  53 1.09
  29  0.745  0.102  0.734-  54 1.09
  30  0.734  0.108  0.275-  55 1.09
  31  0.269  0.890  0.730-  56 1.09
  32  0.107  0.729  0.268-  57 1.09
  33  0.892  0.277  0.724-  58 1.09
  34  0.892  0.732  0.733-  59 1.09
  35  0.105  0.279  0.278-  60 1.09
  36  0.899  0.267  0.271-  61 1.09
  37  0.114  0.722  0.722-  62 1.09
  38  0.097  0.267  0.732-  63 1.09
  39  0.881  0.725  0.275-  64 1.09
  40  0.995  0.262  0.553- 212 0.98
  41  0.758  0.243  0.156-  16 1.09 109 1.40  89 1.40
  42  0.252  0.748  0.840-  17 1.09  90 1.40 110 1.40
  43  0.746  0.748  0.842-  18 1.09  91 1.40 107 1.40
  44  0.244  0.253  0.162-  19 1.09 108 1.40  92 1.40
  45  0.242  0.245  0.842-  20 1.09 111 1.40  93 1.40
  46  0.751  0.758  0.151-  21 1.09  94 1.40 112 1.40
  47  0.251  0.751  0.156-  22 1.09  95 1.40 105 1.40
  48  0.754  0.248  0.840-  23 1.09 106 1.40  96 1.40
  49  0.239  0.155  0.750-  24 1.09  93 1.40  97 1.40
  50  0.751  0.847  0.244-  25 1.09  98 1.40  94 1.40
  51  0.746  0.837  0.749-  26 1.09  99 1.40  91 1.40
  52  0.238  0.159  0.249-  27 1.09  92 1.40 100 1.40
  53  0.254  0.836  0.253-  28 1.09 101 1.40  95 1.40
  54  0.764  0.152  0.755-  29 1.09  96 1.40 102 1.41
  55  0.758  0.154  0.250-  30 1.09  89 1.40 103 1.40
  56  0.248  0.841  0.751-  31 1.09 104 1.40  90 1.40
  57  0.157  0.751  0.247-  32 1.09 101 1.40 105 1.40
  58  0.846  0.251  0.749-  33 1.09 102 1.40 106 1.40
  59  0.842  0.752  0.754-  34 1.09  99 1.40 107 1.40
  60  0.152  0.254  0.254-  35 1.09 100 1.40 108 1.40
  61  0.851  0.244  0.248-  36 1.09 109 1.40 103 1.40
  62  0.161  0.747  0.747-  37 1.09 104 1.40 110 1.40
  63  0.146  0.245  0.754-  38 1.09  97 1.40 111 1.40
  64  0.836  0.751  0.249-  39 1.09  98 1.40 112 1.40
  65  0.663  0.153  0.156- 161 1.35 188 1.36  89 1.46
  66  0.338  0.848  0.847- 187 1.35 162 1.35  90 1.46
  67  0.652  0.840  0.841- 186 1.35 163 1.35  91 1.46
  68  0.332  0.156  0.155- 164 1.35 185 1.35  92 1.46
  69  0.338  0.156  0.840- 165 1.35 190 1.35  93 1.46
  70  0.665  0.858  0.145- 189 1.35 166 1.36  94 1.46
  71  0.348  0.840  0.161- 192 1.35 167 1.35  95 1.46
  72  0.668  0.149  0.849- 168 1.35 191 1.36  96 1.47
  73  0.140  0.152  0.661- 208 1.35 169 1.36  97 1.46
  74  0.839  0.844  0.342- 170 1.35 207 1.35  98 1.46
  75  0.844  0.846  0.662- 171 1.35 206 1.36  99 1.46
  76  0.144  0.158  0.344- 172 1.35 205 1.35 100 1.46
  77  0.157  0.840  0.343- 173 1.35 202 1.35 101 1.46
  78  0.859  0.153  0.662- 201 1.35 174 1.36 102 1.47
  79  0.852  0.155  0.344- 204 1.35 175 1.35 103 1.46
  80  0.154  0.844  0.659- 176 1.35 203 1.35 104 1.46
  81  0.150  0.665  0.147- 177 1.35 198 1.36 105 1.46
  82  0.840  0.346  0.839- 197 1.35 178 1.35 106 1.46
  83  0.846  0.663  0.850- 200 1.35 179 1.36 107 1.46
  84  0.155  0.349  0.163- 199 1.35 180 1.35 108 1.46
  85  0.851  0.335  0.153- 196 1.35 181 1.35 109 1.46
  86  0.160  0.654  0.840- 195 1.35 182 1.36 110 1.46
  87  0.147  0.336  0.848- 194 1.35 183 1.35 111 1.46
  88  0.839  0.661  0.154- 184 1.35 193 1.35 112 1.46
  89  0.727  0.184  0.188-  41 1.40  55 1.40  65 1.46
  90  0.279  0.811  0.812-  56 1.40  42 1.40  66 1.46
  91  0.714  0.806  0.809-  51 1.40  43 1.40  67 1.46
  92  0.271  0.190  0.190-  44 1.40  52 1.40  68 1.46
  93  0.273  0.186  0.810-  45 1.40  49 1.40  69 1.46
  94  0.723  0.820  0.180-  50 1.40  46 1.40  70 1.46
  95  0.284  0.807  0.191-  53 1.40  47 1.40  71 1.46
  96  0.729  0.183  0.814-  48 1.40  54 1.40  72 1.47
  97  0.176  0.185  0.722-  63 1.40  49 1.40  73 1.46
  98  0.807  0.813  0.278-  50 1.40  64 1.40  74 1.46
  99  0.810  0.810  0.722-  51 1.40  59 1.40  75 1.46
 100  0.179  0.191  0.281-  60 1.40  52 1.40  76 1.46
 101  0.190  0.808  0.281-  53 1.40  57 1.40  77 1.46
 102  0.822  0.186  0.723-  58 1.40  54 1.41  78 1.47
 103  0.820  0.185  0.279-  61 1.40  55 1.40  79 1.46
 104  0.189  0.809  0.719-  56 1.40  62 1.40  80 1.46
 105  0.187  0.723  0.184-  57 1.40  47 1.40  81 1.46
 106  0.812  0.281  0.808-  48 1.40  58 1.40  82 1.46
 107  0.810  0.721  0.814-  59 1.40  43 1.40  83 1.46
 108  0.184  0.285  0.194-  44 1.40  60 1.40  84 1.46
 109  0.820  0.273  0.186-  41 1.40  61 1.40  85 1.46
 110  0.192  0.717  0.808-  42 1.40  62 1.40  86 1.46
 111  0.179  0.275  0.814-  45 1.40  63 1.40  87 1.46
 112  0.808  0.724  0.185-  64 1.40  46 1.40  88 1.46
 113  0.573  0.087  0.137- 161 1.32 140 1.35   4 2.12
 114  0.418  0.924  0.870- 162 1.32 139 1.35   5 2.12
 115  0.573  0.916  0.867- 163 1.33 138 1.35   5 2.18
 116  0.416  0.084  0.132- 164 1.32 137 1.35   4 2.11
 117  0.428  0.090  0.859- 165 1.33 142 1.35   5 2.11
 118  0.583  0.932  0.126- 166 1.31 141 1.35   4 2.16
 119  0.430  0.915  0.143- 167 1.32 144 1.35   4 2.12
 120  0.588  0.074  0.878- 168 1.34 143 1.35   5 2.20
 121  0.071  0.136  0.573- 169 1.31 160 1.35  15 1.93
 122  0.909  0.862  0.429- 170 1.32 159 1.35   6 2.10
 123  0.920  0.875  0.584- 171 1.33 158 1.35   6 2.16
 124  0.073  0.138  0.428- 172 1.31 157 1.36  15 1.93
 125  0.084  0.862  0.426- 173 1.32 154 1.35   6 2.10
 126  0.928  0.136  0.574- 174 1.31 153 1.35  15 1.93
 127  0.923  0.137  0.430- 175 1.31 156 1.36  15 1.93
 128  0.078  0.871  0.580- 176 1.32 155 1.35   6 2.13
 129  0.119  0.590  0.069- 177 1.34 150 1.35   7 2.20
 130  0.857  0.431  0.911- 178 1.32 149 1.35   8 2.13
 131  0.868  0.581  0.924- 179 1.32 152 1.35   8 2.16
 132  0.139  0.435  0.093- 180 1.32 151 1.35   7 2.10
 133  0.868  0.420  0.082- 181 1.32 148 1.35   8 2.11
 134  0.139  0.571  0.912- 182 1.32 147 1.36   7 2.16
 135  0.128  0.419  0.921- 183 1.32 146 1.35   7 2.12
 136  0.859  0.574  0.085- 184 1.33 145 1.35   8 2.13
 137  0.417  0.136  0.083- 185 1.32 116 1.35   9 2.13
 138  0.567  0.863  0.913- 186 1.32 115 1.35  10 2.11
 139  0.416  0.877  0.924- 187 1.32 114 1.35  10 2.10
 140  0.576  0.135  0.084- 188 1.33 113 1.35   9 2.15
 141  0.591  0.894  0.066- 189 1.34 118 1.35  10 2.18
 142  0.426  0.140  0.911- 190 1.32 117 1.35   9 2.14
 143  0.582  0.131  0.921- 191 1.32 120 1.35   9 2.18
 144  0.436  0.863  0.094- 192 1.32 119 1.35  10 2.07
 145  0.910  0.575  0.136- 193 1.32 136 1.35  11 2.13
 146  0.077  0.420  0.870- 194 1.32 135 1.35  12 2.11
 147  0.086  0.573  0.863- 195 1.33 134 1.36  12 2.15
 148  0.919  0.422  0.133- 196 1.32 133 1.35  11 2.11
 149  0.907  0.434  0.859- 197 1.32 130 1.35  12 2.10
 150  0.073  0.586  0.125- 198 1.32 129 1.35  11 2.15
 151  0.087  0.436  0.144- 199 1.32 132 1.35  11 2.11
 152  0.925  0.589  0.881- 200 1.33 131 1.35  12 2.19
 153  0.891  0.076  0.586- 201 1.33 126 1.35  13 2.20
 154  0.134  0.913  0.425- 202 1.32 125 1.35  14 2.12
 155  0.129  0.921  0.581- 203 1.32 128 1.35  14 2.16
 156  0.870  0.088  0.433- 204 1.32 127 1.36  13 2.10
 157  0.124  0.088  0.429- 205 1.32 124 1.36  14 2.11
 158  0.866  0.922  0.582- 206 1.32 123 1.35  13 2.14
 159  0.861  0.915  0.427- 207 1.32 122 1.35  13 2.13
 160  0.111  0.077  0.581- 208 1.33 121 1.35  14 2.18
 161  0.627  0.097  0.182- 113 1.32  65 1.35
 162  0.369  0.906  0.822- 114 1.32  66 1.35
 163  0.626  0.903  0.821- 115 1.33  67 1.35
 164  0.363  0.096  0.178- 116 1.32  68 1.35
 165  0.373  0.100  0.815- 117 1.33  69 1.35
 166  0.628  0.911  0.176- 118 1.31  70 1.36
 167  0.376  0.901  0.186- 119 1.32  71 1.35
 168  0.643  0.085  0.833- 120 1.34  72 1.35
 169  0.088  0.183  0.622- 121 1.31  73 1.36
 170  0.896  0.817  0.377- 122 1.32  74 1.35
 171  0.908  0.827  0.634- 123 1.33  75 1.35
 172  0.084  0.182  0.376- 124 1.31  76 1.35
 173  0.097  0.816  0.375- 125 1.32  77 1.35
 174  0.910  0.184  0.621- 126 1.31  78 1.36
 175  0.913  0.179  0.375- 127 1.31  79 1.35
 176  0.092  0.822  0.629- 128 1.32  80 1.35
 177  0.168  0.640  0.083- 129 1.34  81 1.35
 178  0.814  0.376  0.899- 130 1.32  82 1.35
 179  0.818  0.627  0.906- 131 1.32  83 1.36
 180  0.182  0.381  0.104- 132 1.32  84 1.35
 181  0.825  0.366  0.093- 133 1.32  85 1.35
 182  0.186  0.621  0.898- 134 1.32  86 1.36
 183  0.173  0.367  0.908- 135 1.32  87 1.35
 184  0.814  0.627  0.095- 136 1.33  88 1.35
 185  0.366  0.181  0.096- 137 1.32  68 1.35
 186  0.616  0.814  0.899- 138 1.32  67 1.35
 187  0.367  0.828  0.911- 139 1.32  66 1.35
 188  0.632  0.177  0.095- 140 1.33  65 1.36
 189  0.644  0.847  0.077- 141 1.34  70 1.35
 190  0.370  0.182  0.900- 142 1.32  69 1.35
 191  0.631  0.178  0.904- 143 1.32  72 1.36
 192  0.384  0.816  0.104- 144 1.32  71 1.35
 193  0.899  0.629  0.180- 145 1.32  88 1.35
 194  0.087  0.369  0.824- 146 1.32  87 1.35
 195  0.098  0.625  0.818- 147 1.33  86 1.35
 196  0.910  0.370  0.178- 148 1.32  85 1.35
 197  0.897  0.382  0.813- 149 1.32  82 1.35
 198  0.091  0.633  0.174- 150 1.32  81 1.36
 199  0.096  0.383  0.188- 151 1.32  84 1.35
 200  0.913  0.640  0.834- 152 1.33  83 1.35
 201  0.848  0.086  0.641- 153 1.33  78 1.35
 202  0.181  0.900  0.374- 154 1.32  77 1.35
 203  0.177  0.906  0.630- 155 1.32  80 1.35
 204  0.825  0.099  0.380- 156 1.32  79 1.35
 205  0.169  0.100  0.376- 157 1.32  76 1.35
 206  0.817  0.905  0.630- 158 1.32  75 1.36
 207  0.816  0.904  0.373- 159 1.32  74 1.35
 208  0.155  0.087  0.637- 160 1.33  73 1.35
 209  0.491  0.006  0.000-   5 2.55   9 2.57  10 2.59   4 2.61
 210  0.998  0.993  0.485-  13 2.46  14 2.46   6 2.50   2 2.70
 211  0.998  0.497  0.001-  12 2.55   7 2.59   8 2.60  11 2.61
 212  0.998  0.248  0.502-  40 0.98  15 1.96
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    212
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18257
   dimension x,y,z NGX =   140 NGY =  144 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  288 NGZF=  280
   support grid    NGXF=   280 NGYF=  288 NGZF=  280
   ions per type =               3  11   1  25  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.49, 12.56, 12.45 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.98, 25.12, 24.90 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   139 NGY =  142 NGZ =  139
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Ni  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.  34.65 35.44 34.76*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=  -0.794E-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 58.69  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 10.00  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 =     873.0000    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.               =      31.32       211.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.832489  1.573177  9.429359  0.693038
  Thomas-Fermi vector in A             =   1.945554
 
 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          113
 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 :     6639.00
      direct lattice vectors                 reciprocal lattice vectors
    18.634100000  0.000000000  0.000000000     0.053665055  0.000056947  0.000037689
    -0.020225922 19.060189269  0.000000000     0.000000000  0.052465376  0.000033279
    -0.013115075 -0.011856641 18.692491639     0.000000000  0.000000000  0.053497416

  length of vectors
    18.634100000 19.060200000 18.692500000     0.053665098  0.052465387  0.053497416


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6639.00
      direct lattice vectors                 reciprocal lattice vectors
    18.634100000  0.000000000  0.000000000     0.053665055  0.000056947  0.000037689
    -0.020225922 19.060189269  0.000000000     0.000000000  0.052465376  0.000033279
    -0.013115075 -0.011856641 18.692491639     0.000000000  0.000000000  0.053497416

  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) 
   0.63664904  0.98479913  0.97394774
   0.00314641  0.98822476  0.62925961
   0.02383024  0.63633088  0.97557192
   0.49555662  0.00576012  0.13991982
   0.49683023  0.00312032  0.86397685
   0.99758560  0.86244154  0.49836534
   0.13647800  0.49767648  0.00066711
   0.85825151  0.49788079  0.00186118
   0.49666985  0.14056531  0.00095493
   0.49709229  0.86998188  0.00162311
   0.99659268  0.50237960  0.14003323
   0.99768016  0.49943330  0.86392389
   0.86733954  0.00002370  0.50028216
   0.12966900  0.99937968  0.49726758
   0.99878089  0.14479947  0.49974986
   0.73455036  0.26560682  0.10847832
   0.27529931  0.72565230  0.88813093
   0.72230940  0.72486086  0.88939775
   0.26876044  0.27628141  0.11520776
   0.26718860  0.26868707  0.88864718
   0.72940498  0.73723439  0.10096460
   0.27369587  0.72925150  0.10724306
   0.72783440  0.27157289  0.88648107
   0.26272541  0.10867104  0.72538858
   0.72895613  0.89515222  0.26657762
   0.72114235  0.88324056  0.72468135
   0.25850461  0.10934197  0.27061882
   0.27886538  0.88050414  0.27878894
   0.74488873  0.10177015  0.73446923
   0.73401678  0.10834442  0.27454071
   0.26923357  0.89027497  0.73034993
   0.10697245  0.72949243  0.26768556
   0.89197541  0.27683189  0.72434057
   0.89238533  0.73154358  0.73284612
   0.10506314  0.27874744  0.27823846
   0.89902496  0.26749053  0.27074026
   0.11396549  0.72248299  0.72217553
   0.09742395  0.26736716  0.73197037
   0.88057607  0.72480739  0.27545873
   0.99511901  0.26157669  0.55254004
   0.75838123  0.24282778  0.15632587
   0.25167660  0.74844805  0.84016408
   0.74619429  0.74802407  0.84174921
   0.24382945  0.25253688  0.16199980
   0.24211644  0.24543663  0.84160316
   0.75107313  0.75816914  0.15074930
   0.25063778  0.75058445  0.15617180
   0.75366137  0.24782554  0.84017157
   0.23946184  0.15522209  0.74999846
   0.75061210  0.84686174  0.24417879
   0.74556631  0.83720424  0.74905744
   0.23800825  0.15864569  0.24938997
   0.25361343  0.83564742  0.25285928
   0.76354849  0.15209201  0.75506306
   0.75803443  0.15445235  0.24974306
   0.24825212  0.84106604  0.75130701
   0.15688916  0.75078231  0.24651609
   0.84623695  0.25070374  0.74900823
   0.84202647  0.75195988  0.75381283
   0.15157336  0.25393807  0.25367191
   0.85099268  0.24401991  0.24758925
   0.16084475  0.74670950  0.74679290
   0.14638427  0.24450468  0.75362291
   0.83591897  0.75105673  0.24908985
   0.66299405  0.15302452  0.15572081
   0.33814855  0.84750135  0.84730438
   0.65180558  0.83976325  0.84142769
   0.33229195  0.15600321  0.15524362
   0.33813337  0.15616082  0.84044066
   0.66541282  0.85795550  0.14457195
   0.34773108  0.84020305  0.16102134
   0.66823132  0.14899365  0.84907193
   0.14046293  0.15193949  0.66085304
   0.83879355  0.84358709  0.34239363
   0.84390335  0.84590908  0.66184221
   0.14443307  0.15837590  0.34365028
   0.15712817  0.84030198  0.34282000
   0.85920319  0.15275215  0.66248472
   0.85244393  0.15467289  0.34365563
   0.15398841  0.84442743  0.65925508
   0.14971970  0.66541982  0.14739929
   0.84017628  0.34636527  0.83898285
   0.84625186  0.66297361  0.85036443
   0.15515829  0.34898036  0.16291622
   0.85123741  0.33518404  0.15276722
   0.16014264  0.65413761  0.83974787
   0.14703182  0.33592343  0.84798112
   0.83931360  0.66059199  0.15420791
   0.72733001  0.18362250  0.18803914
   0.27930522  0.81093202  0.81200999
   0.71436594  0.80647133  0.80935224
   0.27070965  0.18953372  0.18964673
   0.27260132  0.18595515  0.80969623
   0.72285252  0.81976513  0.18037242
   0.28372499  0.80727592  0.19077018
   0.72910896  0.18328297  0.81373047
   0.17622501  0.18455236  0.72219907
   0.80742975  0.81267710  0.27827323
   0.80953734  0.81015175  0.72159455
   0.17850731  0.19095596  0.28142262
   0.19015965  0.80760145  0.28055650
   0.82223128  0.18590268  0.72282338
   0.81994258  0.18479474  0.27940470
   0.18887837  0.80923782  0.71908605
   0.18698084  0.72257484  0.18412901
   0.81227691  0.28136087  0.80811378
   0.81037081  0.72106902  0.81405520
   0.18428517  0.28459100  0.19383826
   0.82001186  0.27303435  0.18609237
   0.19229227  0.71653195  0.80753493
   0.17916438  0.27466137  0.81370265
   0.80776855  0.72379592  0.18532093
   0.57288400  0.08742499  0.13720696
   0.41768220  0.92351904  0.87021037
   0.57307728  0.91639667  0.86651904
   0.41594696  0.08413395  0.13233656
   0.42797121  0.09049002  0.85917545
   0.58264255  0.93216633  0.12623143
   0.43028252  0.91469484  0.14311147
   0.58830351  0.07446489  0.87840189
   0.07147144  0.13562048  0.57284498
   0.90914429  0.86216811  0.42907709
   0.92044096  0.87490992  0.58353483
   0.07317787  0.13815027  0.42847525
   0.08376959  0.86243956  0.42602025
   0.92758472  0.13627449  0.57416316
   0.92321161  0.13714203  0.42955536
   0.07750055  0.87057137  0.57985368
   0.11892698  0.58962709  0.06949261
   0.85651954  0.43077492  0.91100696
   0.86771044  0.58138514  0.92444284
   0.13875734  0.43504615  0.09294641
   0.86772835  0.42008017  0.08160710
   0.13942896  0.57060212  0.91210098
   0.12806369  0.41902457  0.92080287
   0.85901357  0.57431179  0.08530644
   0.41742231  0.13560475  0.08283326
   0.56738639  0.86254335  0.91337369
   0.41600123  0.87661015  0.92399132
   0.57600236  0.13542522  0.08436329
   0.59148410  0.89373530  0.06612120
   0.42586001  0.13995301  0.91095988
   0.58185429  0.13146317  0.92124155
   0.43561644  0.86340587  0.09356056
   0.91007916  0.57534725  0.13641413
   0.07651675  0.42018927  0.87015259
   0.08564726  0.57289493  0.86330171
   0.91884068  0.42221472  0.13262865
   0.90655579  0.43446541  0.85884163
   0.07259902  0.58619950  0.12511762
   0.08697113  0.43589240  0.14352608
   0.92536062  0.58864146  0.88116931
   0.89095423  0.07617095  0.58554901
   0.13440776  0.91321139  0.42524400
   0.12872705  0.92087995  0.58078293
   0.87018487  0.08846174  0.43329804
   0.12434568  0.08755940  0.42919104
   0.86588290  0.92150387  0.58179349
   0.86076755  0.91487170  0.42657342
   0.11134156  0.07703493  0.58114403
   0.62683290  0.09723308  0.18225981
   0.36924979  0.90643383  0.82150364
   0.62609046  0.90302904  0.82100772
   0.36314252  0.09583387  0.17809878
   0.37345560  0.09965632  0.81459124
   0.62792301  0.91101157  0.17567856
   0.37579675  0.90108941  0.18595113
   0.64269991  0.08456767  0.83293230
   0.08772390  0.18260890  0.62161322
   0.89633897  0.81707581  0.37696526
   0.90769933  0.82717030  0.63360788
   0.08440413  0.18248668  0.37621523
   0.09699687  0.81636942  0.37495322
   0.90964499  0.18442335  0.62108093
   0.91344136  0.17864737  0.37470607
   0.09222331  0.82238448  0.62865669
   0.16761352  0.63950198  0.08254758
   0.81443078  0.37614552  0.89947666
   0.81788170  0.62707644  0.90629865
   0.18193863  0.38104839  0.10411935
   0.82482718  0.36593202  0.09308176
   0.18633382  0.62102697  0.89836338
   0.17280230  0.36671072  0.90798650
   0.81423892  0.62741661  0.09525589
   0.36550857  0.18109524  0.09610597
   0.61597170  0.81434430  0.89877157
   0.36667189  0.82842036  0.91078869
   0.63220392  0.17693178  0.09473804
   0.64378659  0.84679850  0.07673134
   0.37026296  0.18151829  0.90015982
   0.63088703  0.17831711  0.90395707
   0.38435940  0.81634025  0.10371758
   0.89893056  0.62893942  0.18002201
   0.08727294  0.36858714  0.82406885
   0.09761170  0.62500354  0.81774759
   0.90960954  0.36955912  0.17769006
   0.89727833  0.38207400  0.81328323
   0.09064574  0.63281604  0.17403458
   0.09635090  0.38267385  0.18774811
   0.91284192  0.64001845  0.83436389
   0.84757718  0.08588025  0.64131632
   0.18093163  0.90025651  0.37358315
   0.17705779  0.90555888  0.63032849
   0.82546718  0.09891401  0.37951495
   0.16929919  0.09966737  0.37606383
   0.81749388  0.90452955  0.63040124
   0.81615721  0.90414940  0.37268279
   0.15514901  0.08666221  0.63661711
   0.49133507  0.00565955  0.00018350
   0.99829874  0.99271625  0.48493321
   0.99760830  0.49670000  0.00050716
   0.99838332  0.24756498  0.50228189
 
 position of ions in cartesian coordinates  (Angst):
  11.83069000 18.75891000 18.20551000
   0.03039000 18.82829000 11.76243000
   0.41839000 12.11702000 18.23587000
   9.23230000  0.10813000  2.61545000
   9.24659000  0.04923000 16.14988000
  18.56513000 16.43239000  9.31569000
   2.53307000  9.48580000  0.01247000
  15.98265000  9.48968000  0.03479000
   9.25214000  2.67919000  0.01785000
   9.24525000 16.58200000  0.03034000
  18.55861000  9.57379000  2.61757000
  18.56944000  9.50905000 16.14889000
  16.15553000 -0.00548000  9.35152000
   2.38953000 19.04247000  9.29517000
  18.60190000  2.75398000  9.34157000
  13.68089000  5.06123000  2.02773000
   5.10363000 13.82054000 16.60138000
  13.43326000 13.80544000 16.62506000
   5.00101000  5.26461000  2.15352000
   4.96173000  5.11069000 16.61103000
  13.57557000 14.05063000  1.88728000
   5.08392000 13.89840000  2.00464000
  13.54542000  5.16572000 16.57054000
   4.88394000  2.06269000 13.55932000
  13.56184000 17.05861000  4.98300000
  13.41047000 16.82614000 13.54610000
   4.81124000  2.08087000  5.05854000
   5.17494000 16.77927000  5.21126000
  13.86864000  1.93105000 13.72906000
  13.67195000  2.06181000  5.13185000
   4.98934000 16.96015000 13.65206000
   1.97507000 13.90109000  5.00371000
  16.60606000  5.26788000 13.53973000
  16.60439000 13.93467000 13.69872000
   1.94847000  5.30968000  5.20097000
  16.74356000  5.09521000  5.06081000
   2.09956000 13.76210000 13.49926000
   1.80040000  5.08739000 13.68235000
  16.39047000 13.81170000  5.14901000
  18.53061000  4.97915000 10.32835000
  14.12479000  4.62649000  2.92212000
   4.66361000 14.25560000 15.70476000
  13.87849000 14.24750000 15.73439000
   4.53631000  4.81148000  3.02818000
   4.49562000  4.66809000 15.73166000
  13.97826000 14.44906000  2.81788000
   4.65318000 14.30443000  2.91924000
  14.02777000  4.71364000 15.70490000
   4.44918000  2.94967000 14.01934000
  13.96665000 16.13845000  4.56431000
  13.86620000 15.94839000 14.00175000
   4.42859000  3.02086000  4.66172000
   4.70564000 15.92460000  4.72657000
  14.21506000  2.88995000 14.11401000
  14.11889000  2.94093000  4.66832000
   4.59909000 16.02197000 14.04380000
   2.90507000 14.30713000  4.60800000
  15.75397000  4.76958000 14.00083000
  15.66531000 14.32356000 14.09064000
   2.81597000  4.83710000  4.74176000
  15.84930000  4.64813000  4.62806000
   2.97230000 14.22357000 13.95942000
   2.71291000  4.65137000 14.08709000
  15.55814000 14.31233000  4.65611000
  12.34916000  2.91483000  2.91081000
   6.27284000 16.14349000 15.83823000
  12.11779000 15.99607000 15.72838000
   6.18677000  2.97161000  2.90189000
   6.28663000  2.96649000 15.70993000
  12.38012000 16.35108000  2.70241000
   6.46055000 16.01252000  3.00989000
  12.43774000  2.82978000 15.87127000
   2.60566000  2.88816000 12.35299000
  15.60861000 16.07487000  6.40019000
  15.69959000 16.11534000 12.37148000
   2.68367000  3.01460000  6.42368000
   2.90645000 16.01225000  6.40816000
  15.99870000  2.90363000 12.38349000
  15.87689000  2.94402000  6.42378000
   2.84371000 16.08713000 12.32312000
   2.77450000 12.68128000  2.75526000
  15.63792000  6.59184000 15.68268000
  15.74458000 12.62632000 15.89543000
   2.88204000  6.64970000  3.04531000
  15.85326000  6.38686000  2.85560000
   2.95987000 12.45803000 15.69698000
   2.72189000  6.39271000 15.85088000
  15.62447000 12.58918000  2.88253000
  13.54696000  3.49765000  3.51492000
   5.17755000 15.44689000 15.17849000
  13.28464000 15.36190000 15.12881000
   5.03811000  3.61030000  3.54497000
   5.06530000  3.53474000 15.13524000
  13.45076000 15.62274000  3.37161000
   5.26813000 15.38457000  3.56597000
  13.57191000  3.48376000 15.21065000
   3.27059000  3.50904000 13.49970000
  15.02564000 15.48648000  5.20162000
  15.05915000 15.43309000 13.48840000
   3.31877000  3.63632000  5.26049000
   3.52344000 15.38971000  5.24430000
  15.30830000  3.53477000 13.51137000
  15.27149000  3.51891000  5.22277000
   3.49378000 15.41570000 13.44151000
   3.46719000 13.77023000  3.44183000
  15.11976000  5.35321000 15.10566000
  15.07527000 13.73406000 15.21672000
   3.42569000  5.42206000  3.62332000
  15.27222000  5.20188000  3.47853000
   3.55811000 13.64766000 15.09484000
   3.32234000  5.22545000 15.21013000
  15.03497000 13.79349000  3.46411000
  10.67161000  1.66471000  2.56474000
   7.75304000 17.59213000 16.26640000
  10.64888000 17.45642000 16.19740000
   7.74736000  1.60204000  2.47370000
   7.96176000  1.71457000 16.06013000
  10.83651000 17.76577000  2.35958000
   7.99755000 17.43256000  2.67511000
  10.94948000  1.40890000 16.41952000
   1.32155000  2.57816000 10.70790000
  16.91802000 16.42800000  8.02052000
  17.12624000 16.66903000 10.90772000
   1.35519000  2.62809000  8.00927000
   1.53794000 16.43321000  7.96338000
  17.27442000  2.59061000 10.73254000
  17.19481000  2.60886000  8.02946000
   1.41894000 16.58638000 10.83891000
   2.20326000 11.23758000  1.29899000
  15.93981000  8.19985000 17.02899000
  16.14512000 11.07035000 17.28014000
   2.57560000  8.29096000  1.73740000
  16.15977000  8.00584000  1.52544000
   2.57463000 10.86497000 17.04944000
   2.36580000  7.97577000 17.21210000
  15.99421000 10.94548000  1.59459000
   7.77446000  2.58367000  1.54836000
  10.54331000 16.42941000 17.07323000
   7.72196000 16.69740000 17.27170000
  10.72944000  2.58023000  1.57696000
  11.00283000 17.03398000  1.23597000
   7.92074000  2.65673000 17.02811000
  10.82759000  2.49479000 17.22030000
   8.09863000 16.45557000  1.74888000
  16.94508000 10.96461000  2.54992000
   1.40591000  7.99857000 16.26532000
   1.57305000 10.90925000 16.13726000
  17.11149000  8.04592000  2.47916000
  16.87280000  8.27081000 16.05389000
   1.33932000 11.17159000  2.33876000
   1.60993000  8.30649000  2.68286000
  17.21980000 11.20917000 16.47125000
  16.59291000  1.44489000 10.94537000
   2.48052000 17.40094000  7.94887000
   2.37247000 17.54526000 10.85628000
  16.20764000  1.68096000  8.09942000
   2.30967000  1.66381000  8.02265000
  16.10868000 17.55714000 10.87517000
  16.01553000 17.43257000  7.97372000
   2.06557000  1.46141000 10.86303000
  11.67611000  1.85112000  3.40689000
   6.85153000 17.26706000 15.35595000
  11.63760000 17.20217000 15.34668000
   6.76256000  1.82450000  3.32911000
   6.94631000  1.88981000 15.22674000
  11.68005000 17.36197000  3.28387000
   6.98197000 17.17273000  3.47589000
  11.96350000  1.60200000 15.56958000
   1.62281000  3.47319000 11.61950000
  16.68100000 15.56915000  7.04642000
  16.88912000 15.75851000 11.84371000
   1.56417000  3.47377000  7.03240000
   1.78602000 15.55571000  7.00881000
  16.93854000  3.50778000 11.60955000
  17.01263000  3.40061000  7.00419000
   1.69362000 15.66735000 11.75116000
   3.10931000 12.18805000  1.54302000
  15.15678000  7.15874000 16.81346000
  15.21592000 11.94145000 16.94098000
   3.38119000  7.26162000  1.94625000
  15.36129000  6.97363000  1.73993000
   3.44782000 11.82624000 16.79265000
   3.20069000  6.97881000 16.97253000
  15.15867000 11.95755000  1.78057000
   6.80600000  3.45057000  1.79646000
  11.44982000 15.51090000 16.80028000
   6.80390000 15.77905000 17.02491000
  11.77573000  3.37123000  1.77089000
  11.97825000 16.13923000  1.43430000
   6.88404000  3.44910000 16.82623000
  11.74055000  3.38804000 16.89721000
   7.14432000 15.55837000  1.93874000
  16.73568000 11.98557000  3.36506000
   1.60799000  7.01557000 15.40390000
   1.79554000 11.90299000 15.28574000
  16.93995000  7.04176000  3.32147000
  16.70158000  7.27276000 15.20229000
   1.67402000 12.05953000  3.25314000
   1.78521000  7.29161000  3.50948000
  16.98610000 12.18898000 15.59634000
  15.78369000  1.62929000 11.98780000
   3.34839000 17.15463000  6.98320000
   3.27273000 17.25265000 11.78241000
  15.37486000  1.88082000  7.09408000
   3.14779000  1.89522000  7.02957000
  15.20670000 17.23303000 11.78377000
  15.18518000 17.22884000  6.96637000
   2.88096000  1.64425000 11.89996000
   9.15547000  0.10787000  0.00343000
  18.57596000 18.91561000  9.06461000
  18.57948000  9.46719000  0.00948000
  18.59238000  4.71268000  9.38890000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   89405

 maximum and minimum number of plane-waves per node :      8945     8936

 maximum number of plane-waves:     89405
 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   186494. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40623. kBytes
   fftplans  :      14050. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      47676. kBytes
 
     INWAV:  cpu time    6.0953: real time    6.1172
 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          814 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0152: real time    0.0152


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


    POTLOK:  cpu time    0.7944: real time    0.7950
    SETDIJ:  cpu time    0.0418: real time    0.0419
    TRIAL :  cpu time   11.8370: real time   11.8562
    CORREC:  cpu time    4.3431: real time    4.3529
    CHARGE:  cpu time    1.1331: real time    1.1352
    --------------------------------------------
      LOOP:  cpu time   18.1714: real time   18.2031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1576236E+04  (-0.1170224E-05)
 number of electron     873.0000006 magnetization       1.0000001
 augmentation part       43.9276813 magnetization       0.5024275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       545.85736392
  Ewald energy   TEWEN  =     50865.94828561
  -Hartree energ DENC   =    -87022.05989320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.83523908
  PAW double counting   =     84566.79372341   -84514.17074423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10290.52865072
  atomic energy  EATOM  =     41593.08842758
  ---------------------------------------------------
  free energy    TOTEN  =     -1576.23624855 eV

  energy without entropy =    -1576.23624855  energy(sigma->0) =    -1576.23624855


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




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


    POTLOK:  cpu time    0.8197: real time    0.8211
    SETDIJ:  cpu time    0.0417: real time    0.0417
    TRIAL :  cpu time   11.6609: real time   11.6781
    CORREC:  cpu time    4.3998: real time    4.4119
    CHARGE:  cpu time    1.1780: real time    1.1799
    --------------------------------------------
      LOOP:  cpu time   18.1011: real time   18.1338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179957E-05  (-0.5472839E-06)
 number of electron     873.0000006 magnetization       1.0000001
 augmentation part       43.9278339 magnetization       0.5024131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       545.85736392
  Ewald energy   TEWEN  =     50865.94828561
  -Hartree energ DENC   =    -87022.02683894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.83482111
  PAW double counting   =     84566.80849297   -84514.17961890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10290.56718309
  atomic energy  EATOM  =     41593.08842758
  ---------------------------------------------------
  free energy    TOTEN  =     -1576.23624973 eV

  energy without entropy =    -1576.23624973  energy(sigma->0) =    -1576.23624973


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




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


    POTLOK:  cpu time    0.8855: real time    0.8866
    SETDIJ:  cpu time    0.0415: real time    0.0415
    TRIAL :  cpu time   11.5700: real time   11.6059
    CORREC:  cpu time    4.2970: real time    4.3020
    CHARGE:  cpu time    1.1191: real time    1.1202
    --------------------------------------------
      LOOP:  cpu time   17.9158: real time   17.9588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5564798E-06  (-0.1504596E-06)
 number of electron     873.0000006 magnetization       1.0000001
 augmentation part       43.9277838 magnetization       0.5024170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       545.85736392
  Ewald energy   TEWEN  =     50865.94828561
  -Hartree energ DENC   =    -87022.05008720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2678.83526693
  PAW double counting   =     84566.85206911   -84514.22935121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10290.53822503
  atomic energy  EATOM  =     41593.08842758
  ---------------------------------------------------
  free energy    TOTEN  =     -1576.23625029 eV

  energy without entropy =    -1576.23625029  energy(sigma->0) =    -1576.23625029


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


  average scaling for gradient   0.9847


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  0.9791  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.7469       2 -53.7443       3 -53.8208       4 -43.9916       5 -44.3328
       6 -43.9526       7 -44.2321       8 -44.0400       9 -44.1109      10 -44.1308
      11 -43.9374      12 -44.2540      13 -44.1916      14 -44.1734      15 -95.2194
      16 -39.7892      17 -40.1603      18 -40.3282      19 -39.6742      20 -39.8885
      21 -40.1144      22 -39.9987      23 -40.1039      24 -40.0523      25 -40.0035
      26 -40.3208      27 -39.7101      28 -39.8608      29 -40.2902      30 -39.8576
      31 -40.1080      32 -39.9268      33 -40.1769      34 -40.3396      35 -39.6473
      36 -39.7173      37 -40.2201      38 -40.0313      39 -39.9687      40 -40.7206
      41 -56.7183      42 -57.1167      43 -57.2957      44 -56.6157      45 -56.8830
      46 -57.0128      47 -56.9142      48 -57.1052      49 -56.9817      50 -56.9428
      51 -57.2599      52 -56.6514      53 -56.8198      54 -57.2120      55 -56.7825
      56 -57.0657      57 -56.8738      58 -57.1464      59 -57.2914      60 -56.6272
      61 -56.7123      62 -57.1454      63 -56.9541      64 -56.9406      65 -58.1888
      66 -58.2563      67 -58.7202      68 -57.9610      69 -58.1927      70 -58.5483
      71 -58.1889      72 -58.6288      73 -58.6718      74 -58.1611      75 -58.6204
      76 -58.1703      77 -58.0977      78 -58.7837      79 -58.2355      80 -58.5405
      81 -58.4781      82 -58.2772      83 -58.6592      84 -58.0045      85 -57.9796
      86 -58.6760      87 -58.1464      88 -58.2788      89 -57.1624      90 -57.4444
      91 -57.6747      92 -57.0232      93 -57.3130      94 -57.3919      95 -57.2427
      96 -57.5739      97 -57.4073      98 -57.3067      99 -57.6576     100 -57.0577
     101 -57.2145     102 -57.6031     103 -57.1589     104 -57.5045     105 -57.3184
     106 -57.4779     107 -57.6837     108 -57.0166     109 -57.0934     110 -57.5553
     111 -57.2850     112 -57.3628     113 -73.1566     114 -73.2213     115 -73.7049
     116 -72.9496     117 -73.1841     118 -73.5175     119 -73.2104     120 -73.5502
     121 -74.2566     122 -73.1326     123 -73.5323     124 -73.8289     125 -73.0757
     126 -74.3303     127 -73.8711     128 -73.4966     129 -73.4281     130 -73.2366
     131 -73.5751     132 -73.0587     133 -72.9779     134 -73.6586     135 -73.1233
     136 -73.2272     137 -72.9591     138 -73.6934     139 -73.1921     140 -73.1758
     141 -73.4579     142 -73.1705     143 -73.5685     144 -73.2134     145 -73.2266
     146 -73.1238     147 -73.6638     148 -72.9580     149 -73.2506     150 -73.4525
     151 -73.0227     152 -73.5588     153 -73.7087     154 -73.0966     155 -73.5231
     156 -73.3038     157 -73.2472     158 -73.5879     159 -73.1471     160 -73.6525
     161 -72.0272     162 -72.1009     163 -72.5755     164 -71.8127     165 -72.0465
     166 -72.3822     167 -72.0334     168 -72.4753     169 -72.5680     170 -72.0263
     171 -72.4563     172 -72.0557     173 -71.9673     174 -72.6679     175 -72.1113
     176 -72.3947     177 -72.3345     178 -72.1037     179 -72.4742     180 -71.8773
     181 -71.8392     182 -72.5108     183 -71.9839     184 -72.1106     185 -71.8069
     186 -72.5665     187 -72.1027     188 -72.0197     189 -72.4175     190 -72.0145
     191 -72.4296     192 -72.0705     193 -72.0974     194 -71.9970     195 -72.5281
     196 -71.8177     197 -72.1210     198 -72.3140     199 -71.8508     200 -72.4948
     201 -72.6072     202 -71.9595     203 -72.3753     204 -72.1335     205 -72.0685
     206 -72.4547     207 -72.0177     208 -72.5127     209 -99.3888     210 -99.1291
     211 -99.3802     212 -76.5498
 
 
 
 E-fermi :  -2.6962     XC(G=0):  -3.8818     alpha+bet : -2.9327


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0249      1.00000
      2     -28.0094      1.00000
      3     -27.9780      1.00000
      4     -27.9514      1.00000
      5     -27.9399      1.00000
      6     -27.9390      1.00000
      7     -27.9263      1.00000
      8     -27.9164      1.00000
      9     -27.9028      1.00000
     10     -26.9431      1.00000
     11     -26.8492      1.00000
     12     -26.7794      1.00000
     13     -26.7045      1.00000
     14     -26.6655      1.00000
     15     -26.6415      1.00000
     16     -26.5953      1.00000
     17     -26.5839      1.00000
     18     -26.5747      1.00000
     19     -26.4862      1.00000
     20     -26.4507      1.00000
     21     -26.3802      1.00000
     22     -26.3202      1.00000
     23     -26.2995      1.00000
     24     -26.2944      1.00000
     25     -26.2648      1.00000
     26     -26.2209      1.00000
     27     -26.2160      1.00000
     28     -26.2003      1.00000
     29     -26.1883      1.00000
     30     -26.1580      1.00000
     31     -26.0625      1.00000
     32     -26.0363      1.00000
     33     -25.9891      1.00000
     34     -21.9385      1.00000
     35     -21.8178      1.00000
     36     -21.7938      1.00000
     37     -21.7240      1.00000
     38     -21.6666      1.00000
     39     -21.6439      1.00000
     40     -21.5994      1.00000
     41     -21.5846      1.00000
     42     -21.5741      1.00000
     43     -21.5189      1.00000
     44     -21.4942      1.00000
     45     -21.4166      1.00000
     46     -21.3219      1.00000
     47     -21.3186      1.00000
     48     -21.2830      1.00000
     49     -21.2765      1.00000
     50     -21.2439      1.00000
     51     -21.2198      1.00000
     52     -21.2006      1.00000
     53     -21.1897      1.00000
     54     -21.1805      1.00000
     55     -21.0867      1.00000
     56     -21.0304      1.00000
     57     -20.9944      1.00000
     58     -20.5854      1.00000
     59     -20.5185      1.00000
     60     -20.4669      1.00000
     61     -20.4317      1.00000
     62     -20.3075      1.00000
     63     -20.2795      1.00000
     64     -20.1823      1.00000
     65     -20.1000      1.00000
     66     -20.0811      1.00000
     67     -20.0326      1.00000
     68     -20.0173      1.00000
     69     -19.9846      1.00000
     70     -19.9298      1.00000
     71     -19.8355      1.00000
     72     -19.8270      1.00000
     73     -19.7657      1.00000
     74     -19.7595      1.00000
     75     -19.7146      1.00000
     76     -19.6161      1.00000
     77     -19.5879      1.00000
     78     -19.5273      1.00000
     79     -19.5155      1.00000
     80     -19.4642      1.00000
     81     -19.4421      1.00000
     82     -19.3355      1.00000
     83     -19.3076      1.00000
     84     -19.1466      1.00000
     85     -19.1047      1.00000
     86     -19.0350      1.00000
     87     -18.9973      1.00000
     88     -18.9643      1.00000
     89     -18.8416      1.00000
     90     -18.8094      1.00000
     91     -18.7508      1.00000
     92     -18.6560      1.00000
     93     -18.5570      1.00000
     94     -17.3151      1.00000
     95     -17.2992      1.00000
     96     -17.2172      1.00000
     97     -17.1800      1.00000
     98     -17.1012      1.00000
     99     -17.0961      1.00000
    100     -17.0184      1.00000
    101     -17.0152      1.00000
    102     -16.9492      1.00000
    103     -16.9270      1.00000
    104     -16.8943      1.00000
    105     -16.8543      1.00000
    106     -16.7994      1.00000
    107     -16.7339      1.00000
    108     -16.6841      1.00000
    109     -16.6235      1.00000
    110     -14.9400      1.00000
    111     -14.9309      1.00000
    112     -14.8686      1.00000
    113     -14.8261      1.00000
    114     -14.7940      1.00000
    115     -14.7732      1.00000
    116     -14.6807      1.00000
    117     -14.6522      1.00000
    118     -14.6485      1.00000
    119     -14.6009      1.00000
    120     -14.5902      1.00000
    121     -14.5637      1.00000
    122     -14.5091      1.00000
    123     -14.4604      1.00000
    124     -14.4536      1.00000
    125     -14.4202      1.00000
    126     -14.4121      1.00000
    127     -14.3372      1.00000
    128     -14.3273      1.00000
    129     -14.3195      1.00000
    130     -14.2573      1.00000
    131     -14.2508      1.00000
    132     -14.2259      1.00000
    133     -14.1740      1.00000
    134     -14.1580      1.00000
    135     -14.0975      1.00000
    136     -14.0455      1.00000
    137     -14.0105      1.00000
    138     -13.9851      1.00000
    139     -13.9843      1.00000
    140     -13.9752      1.00000
    141     -13.9063      1.00000
    142     -13.8622      1.00000
    143     -13.8441      1.00000
    144     -13.8047      1.00000
    145     -13.7692      1.00000
    146     -13.7278      1.00000
    147     -13.7197      1.00000
    148     -13.6456      1.00000
    149     -13.6084      1.00000
    150     -13.6052      1.00000
    151     -13.5764      1.00000
    152     -13.5645      1.00000
    153     -13.5069      1.00000
    154     -13.4969      1.00000
    155     -13.4425      1.00000
    156     -13.3653      1.00000
    157     -13.3378      1.00000
    158     -12.8124      1.00000
    159     -12.7797      1.00000
    160     -12.7046      1.00000
    161     -12.6242      1.00000
    162     -12.6139      1.00000
    163     -12.5910      1.00000
    164     -12.5041      1.00000
    165     -12.4836      1.00000
    166     -12.4481      1.00000
    167     -12.3949      1.00000
    168     -12.3850      1.00000
    169     -12.3457      1.00000
    170     -12.3317      1.00000
    171     -12.2452      1.00000
    172     -12.2014      1.00000
    173     -12.1382      1.00000
    174     -11.8968      1.00000
    175     -11.7288      1.00000
    176     -11.6671      1.00000
    177     -11.5461      1.00000
    178     -11.5136      1.00000
    179     -11.4095      1.00000
    180     -11.3764      1.00000
    181     -11.2283      1.00000
    182     -10.9367      1.00000
    183     -10.8625      1.00000
    184     -10.7051      1.00000
    185     -10.6955      1.00000
    186     -10.6693      1.00000
    187     -10.6531      1.00000
    188     -10.6251      1.00000
    189     -10.5579      1.00000
    190     -10.5251      1.00000
    191     -10.5083      1.00000
    192     -10.4993      1.00000
    193     -10.4830      1.00000
    194     -10.4421      1.00000
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    550       3.3937      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0249      1.00000
      2     -28.0094      1.00000
      3     -27.9780      1.00000
      4     -27.9514      1.00000
      5     -27.9399      1.00000
      6     -27.9390      1.00000
      7     -27.9263      1.00000
      8     -27.9164      1.00000
      9     -27.9028      1.00000
     10     -26.9393      1.00000
     11     -26.8451      1.00000
     12     -26.7794      1.00000
     13     -26.7045      1.00000
     14     -26.6655      1.00000
     15     -26.6415      1.00000
     16     -26.5952      1.00000
     17     -26.5839      1.00000
     18     -26.5747      1.00000
     19     -26.4862      1.00000
     20     -26.4483      1.00000
     21     -26.3791      1.00000
     22     -26.3202      1.00000
     23     -26.2995      1.00000
     24     -26.2944      1.00000
     25     -26.2648      1.00000
     26     -26.2209      1.00000
     27     -26.2159      1.00000
     28     -26.2003      1.00000
     29     -26.1883      1.00000
     30     -26.1579      1.00000
     31     -26.0625      1.00000
     32     -26.0363      1.00000
     33     -25.9891      1.00000
     34     -21.9340      1.00000
     35     -21.8159      1.00000
     36     -21.7938      1.00000
     37     -21.7240      1.00000
     38     -21.6665      1.00000
     39     -21.6439      1.00000
     40     -21.5994      1.00000
     41     -21.5845      1.00000
     42     -21.5741      1.00000
     43     -21.5169      1.00000
     44     -21.4942      1.00000
     45     -21.4163      1.00000
     46     -21.3219      1.00000
     47     -21.3186      1.00000
     48     -21.2830      1.00000
     49     -21.2765      1.00000
     50     -21.2438      1.00000
     51     -21.2198      1.00000
     52     -21.2006      1.00000
     53     -21.1897      1.00000
     54     -21.1803      1.00000
     55     -21.0867      1.00000
     56     -21.0304      1.00000
     57     -20.9945      1.00000
     58     -20.5853      1.00000
     59     -20.4720      1.00000
     60     -20.4317      1.00000
     61     -20.3073      1.00000
     62     -20.2795      1.00000
     63     -20.1822      1.00000
     64     -20.1007      1.00000
     65     -20.0813      1.00000
     66     -20.0324      1.00000
     67     -20.0167      1.00000
     68     -19.9846      1.00000
     69     -19.9310      1.00000
     70     -19.8592      1.00000
     71     -19.8317      1.00000
     72     -19.8264      1.00000
     73     -19.7656      1.00000
     74     -19.7589      1.00000
     75     -19.7145      1.00000
     76     -19.6146      1.00000
     77     -19.5867      1.00000
     78     -19.5272      1.00000
     79     -19.5152      1.00000
     80     -19.4628      1.00000
     81     -19.4416      1.00000
     82     -19.3354      1.00000
     83     -19.3066      1.00000
     84     -19.1465      1.00000
     85     -19.1047      1.00000
     86     -19.0345      1.00000
     87     -18.9937      1.00000
     88     -18.9552      1.00000
     89     -18.8404      1.00000
     90     -18.8077      1.00000
     91     -18.7490      1.00000
     92     -18.6547      1.00000
     93     -18.5565      1.00000
     94     -17.3151      1.00000
     95     -17.2991      1.00000
     96     -17.2164      1.00000
     97     -17.1800      1.00000
     98     -17.1011      1.00000
     99     -17.0960      1.00000
    100     -17.0183      1.00000
    101     -17.0142      1.00000
    102     -16.9491      1.00000
    103     -16.9270      1.00000
    104     -16.8943      1.00000
    105     -16.8543      1.00000
    106     -16.7986      1.00000
    107     -16.7337      1.00000
    108     -16.6835      1.00000
    109     -16.6235      1.00000
    110     -14.9400      1.00000
    111     -14.9308      1.00000
    112     -14.8674      1.00000
    113     -14.8239      1.00000
    114     -14.7939      1.00000
    115     -14.7731      1.00000
    116     -14.6794      1.00000
    117     -14.6499      1.00000
    118     -14.6483      1.00000
    119     -14.6009      1.00000
    120     -14.5902      1.00000
    121     -14.5637      1.00000
    122     -14.5091      1.00000
    123     -14.4593      1.00000
    124     -14.4530      1.00000
    125     -14.4202      1.00000
    126     -14.4110      1.00000
    127     -14.3361      1.00000
    128     -14.3268      1.00000
    129     -14.3195      1.00000
    130     -14.2561      1.00000
    131     -14.2507      1.00000
    132     -14.2254      1.00000
    133     -14.1739      1.00000
    134     -14.1579      1.00000
    135     -14.0968      1.00000
    136     -14.0437      1.00000
    137     -14.0104      1.00000
    138     -13.9849      1.00000
    139     -13.9842      1.00000
    140     -13.9751      1.00000
    141     -13.9062      1.00000
    142     -13.8614      1.00000
    143     -13.8434      1.00000
    144     -13.8046      1.00000
    145     -13.7688      1.00000
    146     -13.7277      1.00000
    147     -13.7188      1.00000
    148     -13.6456      1.00000
    149     -13.6080      1.00000
    150     -13.6050      1.00000
    151     -13.5761      1.00000
    152     -13.5645      1.00000
    153     -13.5068      1.00000
    154     -13.4963      1.00000
    155     -13.4422      1.00000
    156     -13.3649      1.00000
    157     -13.3376      1.00000
    158     -12.8120      1.00000
    159     -12.7796      1.00000
    160     -12.7033      1.00000
    161     -12.6236      1.00000
    162     -12.6139      1.00000
    163     -12.5907      1.00000
    164     -12.5032      1.00000
    165     -12.4835      1.00000
    166     -12.4480      1.00000
    167     -12.3943      1.00000
    168     -12.3850      1.00000
    169     -12.3454      1.00000
    170     -12.3315      1.00000
    171     -12.2449      1.00000
    172     -12.2009      1.00000
    173     -12.1378      1.00000
    174     -11.8958      1.00000
    175     -11.7257      1.00000
    176     -11.6666      1.00000
    177     -11.5458      1.00000
    178     -11.5110      1.00000
    179     -11.4093      1.00000
    180     -11.3751      1.00000
    181     -11.2260      1.00000
    182     -10.9302      1.00000
    183     -10.8470      1.00000
    184     -10.7046      1.00000
    185     -10.6951      1.00000
    186     -10.6665      1.00000
    187     -10.6530      1.00000
    188     -10.6246      1.00000
    189     -10.5571      1.00000
    190     -10.5244      1.00000
    191     -10.5079      1.00000
    192     -10.4988      1.00000
    193     -10.4820      1.00000
    194     -10.4409      1.00000
    195     -10.4147      1.00000
    196     -10.3416      1.00000
    197     -10.2668      1.00000
    198     -10.2555      1.00000
    199     -10.2246      1.00000
    200     -10.1974      1.00000
    201     -10.1350      1.00000
    202     -10.0917      1.00000
    203     -10.0914      1.00000
    204     -10.0744      1.00000
    205     -10.0436      1.00000
    206     -10.0289      1.00000
    207      -9.9904      1.00000
    208      -9.9668      1.00000
    209      -9.9552      1.00000
    210      -9.9414      1.00000
    211      -9.9226      1.00000
    212      -9.9139      1.00000
    213      -9.9032      1.00000
    214      -9.8934      1.00000
    215      -9.8574      1.00000
    216      -9.8457      1.00000
    217      -9.8174      1.00000
    218      -9.8121      1.00000
    219      -9.8044      1.00000
    220      -9.7741      1.00000
    221      -9.7648      1.00000
    222      -9.7497      1.00000
    223      -9.7399      1.00000
    224      -9.6856      1.00000
    225      -9.6535      1.00000
    226      -9.6314      1.00000
    227      -9.6086      1.00000
    228      -9.5945      1.00000
    229      -9.5286      1.00000
    230      -9.4830      1.00000
    231      -9.4488      1.00000
    232      -9.4135      1.00000
    233      -9.4010      1.00000
    234      -9.2827      1.00000
    235      -9.2705      1.00000
    236      -9.2400      1.00000
    237      -9.2238      1.00000
    238      -9.1700      1.00000
    239      -9.1316      1.00000
    240      -9.0637      1.00000
    241      -8.9667      1.00000
    242      -8.7848      1.00000
    243      -8.6619      1.00000
    244      -8.6415      1.00000
    245      -8.6209      1.00000
    246      -8.5929      1.00000
    247      -8.5691      1.00000
    248      -8.5246      1.00000
    249      -8.4567      1.00000
    250      -8.4541      1.00000
    251      -8.3508      1.00000
    252      -8.2669      1.00000
    253      -8.1784      1.00000
    254      -8.1468      1.00000
    255      -8.1371      1.00000
    256      -8.1194      1.00000
    257      -8.0667      1.00000
    258      -8.0570      1.00000
    259      -8.0369      1.00000
    260      -8.0004      1.00000
    261      -7.9766      1.00000
    262      -7.9548      1.00000
    263      -7.9348      1.00000
    264      -7.9086      1.00000
    265      -7.8955      1.00000
    266      -7.8722      1.00000
    267      -7.8236      1.00000
    268      -7.7954      1.00000
    269      -7.7259      1.00000
    270      -7.6976      1.00000
    271      -7.6868      1.00000
    272      -7.6573      1.00000
    273      -7.6265      1.00000
    274      -7.6085      1.00000
    275      -7.5712      1.00000
    276      -7.5472      1.00000
    277      -7.5326      1.00000
    278      -7.5034      1.00000
    279      -7.4400      1.00000
    280      -7.3943      1.00000
    281      -7.3596      1.00000
    282      -7.3485      1.00000
    283      -7.3320      1.00000
    284      -7.2592      1.00000
    285      -7.2516      1.00000
    286      -7.2074      1.00000
    287      -7.1973      1.00000
    288      -7.1562      1.00000
    289      -7.0968      1.00000
    290      -7.0749      1.00000
    291      -7.0516      1.00000
    292      -7.0381      1.00000
    293      -7.0227      1.00000
    294      -7.0127      1.00000
    295      -6.9964      1.00000
    296      -6.9716      1.00000
    297      -6.9658      1.00000
    298      -6.9363      1.00000
    299      -6.9224      1.00000
    300      -6.9112      1.00000
    301      -6.8946      1.00000
    302      -6.8533      1.00000
    303      -6.8112      1.00000
    304      -6.7967      1.00000
    305      -6.7585      1.00000
    306      -6.7537      1.00000
    307      -6.7249      1.00000
    308      -6.7097      1.00000
    309      -6.6507      1.00000
    310      -6.6303      1.00000
    311      -6.6201      1.00000
    312      -6.6164      1.00000
    313      -6.5825      1.00000
    314      -6.5777      1.00000
    315      -6.5605      1.00000
    316      -6.5225      1.00000
    317      -6.5063      1.00000
    318      -6.4742      1.00000
    319      -6.4676      1.00000
    320      -6.4577      1.00000
    321      -6.4382      1.00000
    322      -6.4336      1.00000
    323      -6.4223      1.00000
    324      -6.4074      1.00000
    325      -6.3487      1.00000
    326      -6.3436      1.00000
    327      -6.3162      1.00000
    328      -6.3045      1.00000
    329      -6.3037      1.00000
    330      -6.2913      1.00000
    331      -6.2762      1.00000
    332      -6.2636      1.00000
    333      -6.2486      1.00000
    334      -6.2008      1.00000
    335      -6.1913      1.00000
    336      -6.1871      1.00000
    337      -6.1614      1.00000
    338      -6.1431      1.00000
    339      -6.1396      1.00000
    340      -6.0969      1.00000
    341      -6.0480      1.00000
    342      -6.0329      1.00000
    343      -6.0133      1.00000
    344      -5.9847      1.00000
    345      -5.9515      1.00000
    346      -5.9476      1.00000
    347      -5.9359      1.00000
    348      -5.9176      1.00000
    349      -5.9053      1.00000
    350      -5.8836      1.00000
    351      -5.8784      1.00000
    352      -5.8628      1.00000
    353      -5.8376      1.00000
    354      -5.8338      1.00000
    355      -5.8204      1.00000
    356      -5.8094      1.00000
    357      -5.7936      1.00000
    358      -5.7782      1.00000
    359      -5.7582      1.00000
    360      -5.7131      1.00000
    361      -5.6923      1.00000
    362      -5.6694      1.00000
    363      -5.5949      1.00000
    364      -5.5876      1.00000
    365      -5.5710      1.00000
    366      -5.5636      1.00000
    367      -5.5523      1.00000
    368      -5.5429      1.00000
    369      -5.5116      1.00000
    370      -5.4748      1.00000
    371      -5.4412      1.00000
    372      -5.4085      1.00000
    373      -5.3983      1.00000
    374      -5.3820      1.00000
    375      -5.3724      1.00000
    376      -5.3453      1.00000
    377      -5.3381      1.00000
    378      -5.3202      1.00000
    379      -5.3052      1.00000
    380      -5.2872      1.00000
    381      -5.2717      1.00000
    382      -5.2365      1.00000
    383      -5.2245      1.00000
    384      -5.1902      1.00000
    385      -5.1861      1.00000
    386      -5.1751      1.00000
    387      -5.1591      1.00000
    388      -5.1314      1.00000
    389      -5.1129      1.00000
    390      -5.1001      1.00000
    391      -5.0850      1.00000
    392      -5.0528      1.00000
    393      -5.0464      1.00000
    394      -5.0324      1.00000
    395      -5.0125      1.00000
    396      -4.9842      1.00000
    397      -4.9747      1.00000
    398      -4.9535      1.00000
    399      -4.9444      1.00000
    400      -4.9264      1.00000
    401      -4.9108      1.00000
    402      -4.8932      1.00000
    403      -4.8741      1.00000
    404      -4.8277      1.00000
    405      -4.8234      1.00000
    406      -4.8049      1.00000
    407      -4.7916      1.00000
    408      -4.7786      1.00000
    409      -4.7615      1.00000
    410      -4.7406      1.00000
    411      -4.7285      1.00000
    412      -4.7170      1.00000
    413      -4.6820      1.00000
    414      -4.6263      1.00000
    415      -4.5821      1.00000
    416      -4.5333      1.00000
    417      -4.5117      1.00000
    418      -4.4735      1.00000
    419      -4.2907      1.00000
    420      -4.2712      1.00000
    421      -4.2487      1.00000
    422      -4.1562      1.00000
    423      -4.1452      1.00000
    424      -4.0243      1.00000
    425      -4.0001      1.00000
    426      -3.9887      1.00000
    427      -3.9247      1.00000
    428      -3.8748      1.00000
    429      -3.8598      1.00000
    430      -3.8157      1.00000
    431      -3.7691      1.00000
    432      -3.7184      1.00000
    433      -3.6475      1.00000
    434      -3.5841      1.00000
    435      -3.5542      1.00000
    436      -2.7461      1.00000
    437      -2.2425      0.00000
    438      -2.0562      0.00000
    439      -0.7029      0.00000
    440      -0.6659      0.00000
    441      -0.5555      0.00000
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    443      -0.4818      0.00000
    444      -0.4588      0.00000
    445      -0.4476      0.00000
    446      -0.3884      0.00000
    447      -0.3358      0.00000
    448      -0.3223      0.00000
    449      -0.3006      0.00000
    450      -0.2476      0.00000
    451      -0.2259      0.00000
    452      -0.1847      0.00000
    453      -0.1784      0.00000
    454      -0.1530      0.00000
    455      -0.1106      0.00000
    456      -0.0996      0.00000
    457      -0.0543      0.00000
    458      -0.0374      0.00000
    459      -0.0333      0.00000
    460      -0.0073      0.00000
    461       0.0520      0.00000
    462       0.0719      0.00000
    463       0.0890      0.00000
    464       0.1263      0.00000
    465       0.1694      0.00000
    466       0.1988      0.00000
    467       0.2331      0.00000
    468       0.2594      0.00000
    469       0.2706      0.00000
    470       0.3062      0.00000
    471       0.3222      0.00000
    472       0.3730      0.00000
    473       0.4156      0.00000
    474       0.4798      0.00000
    475       0.4926      0.00000
    476       0.5218      0.00000
    477       0.5507      0.00000
    478       0.6049      0.00000
    479       0.7147      0.00000
    480       0.7564      0.00000
    481       0.8020      0.00000
    482       0.8390      0.00000
    483       0.9319      0.00000
    484       0.9777      0.00000
    485       1.1138      0.00000
    486       1.1772      0.00000
    487       1.2364      0.00000
    488       1.2441      0.00000
    489       1.3474      0.00000
    490       1.3555      0.00000
    491       1.3684      0.00000
    492       1.4066      0.00000
    493       1.4612      0.00000
    494       1.4964      0.00000
    495       1.5018      0.00000
    496       1.5156      0.00000
    497       1.5394      0.00000
    498       1.5675      0.00000
    499       1.6863      0.00000
    500       1.7309      0.00000
    501       1.8617      0.00000
    502       1.9149      0.00000
    503       1.9687      0.00000
    504       2.0029      0.00000
    505       2.1959      0.00000
    506       2.2441      0.00000
    507       2.3133      0.00000
    508       2.3206      0.00000
    509       2.3449      0.00000
    510       2.3777      0.00000
    511       2.4178      0.00000
    512       2.4544      0.00000
    513       2.4941      0.00000
    514       2.5114      0.00000
    515       2.5359      0.00000
    516       2.5455      0.00000
    517       2.6360      0.00000
    518       2.6593      0.00000
    519       2.6917      0.00000
    520       2.6925      0.00000
    521       2.7412      0.00000
    522       2.8362      0.00000
    523       2.8459      0.00000
    524       2.8796      0.00000
    525       2.8898      0.00000
    526       2.9104      0.00000
    527       2.9311      0.00000
    528       2.9589      0.00000
    529       2.9780      0.00000
    530       2.9870      0.00000
    531       3.0321      0.00000
    532       3.0496      0.00000
    533       3.0609      0.00000
    534       3.0883      0.00000
    535       3.1099      0.00000
    536       3.1121      0.00000
    537       3.1264      0.00000
    538       3.1476      0.00000
    539       3.1703      0.00000
    540       3.1761      0.00000
    541       3.2067      0.00000
    542       3.2242      0.00000
    543       3.2409      0.00000
    544       3.2854      0.00000
    545       3.2905      0.00000
    546       3.3019      0.00000
    547       3.3370      0.00000
    548       3.3585      0.00000
    549       3.3692      0.00000
    550       3.3929      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
-30.333  -0.013  -0.001   4.984   0.006   0.000   0.004   0.012
 -0.013 -30.328  -0.002   0.006   4.982   0.001   0.002   0.007
 -0.001  -0.002 -30.339   0.000   0.001   4.987   0.020   0.063
  4.984   0.006   0.000   5.701  -0.001  -0.000  -0.000   0.000
  0.006   4.982   0.001  -0.001   5.702  -0.000  -0.000   0.000
  0.000   0.001   4.987  -0.000  -0.000   5.701  -0.002  -0.000
  0.004   0.002   0.020  -0.000  -0.000  -0.002   1.417   7.109
  0.012   0.007   0.063   0.000   0.000  -0.000   7.109  35.133
 pseudopotential strength for first ion, spin component:           2
-30.333  -0.013  -0.001   4.984   0.006   0.000   0.004   0.012
 -0.013 -30.328  -0.002   0.006   4.982   0.001   0.002   0.007
 -0.001  -0.002 -30.339   0.000   0.001   4.987   0.020   0.063
  4.984   0.006   0.000   5.701  -0.001  -0.000  -0.000   0.000
  0.006   4.982   0.001  -0.001   5.702  -0.000  -0.000   0.000
  0.000   0.001   4.987  -0.000  -0.000   5.701  -0.002  -0.000
  0.004   0.002   0.020  -0.000  -0.000  -0.002   1.417   7.109
  0.012   0.007   0.063   0.000   0.000  -0.000   7.109  35.133
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000  -0.000  -0.005   0.002   0.000  -0.012   0.004
  0.000   2.000   0.000   0.002  -0.005   0.000  -0.008   0.003
 -0.000   0.000   2.000   0.000   0.000  -0.004  -0.064   0.022
 -0.005   0.002   0.000   0.010  -0.004   0.000  -0.007   0.000
  0.002  -0.005   0.000  -0.004   0.011  -0.000  -0.003   0.000
  0.000   0.000  -0.004   0.000  -0.000   0.011  -0.043   0.000
 -0.012  -0.008  -0.064  -0.007  -0.003  -0.043   0.255  -0.001
  0.004   0.003   0.022   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        0.028   5.966   0.000   5.994
  2        0.028   5.965   0.000   5.993
  3        0.027   5.965   0.000   5.992
  4        0.143   0.149   0.053   0.345
  5        0.141   0.145   0.051   0.338
  6        0.145   0.156   0.057   0.359
  7        0.142   0.145   0.051   0.338
  8        0.143   0.148   0.053   0.344
  9        0.140   0.143   0.050   0.333
 10        0.147   0.155   0.056   0.359
 11        0.144   0.150   0.053   0.347
 12        0.142   0.148   0.053   0.343
 13        0.142   0.150   0.054   0.346
 14        0.140   0.148   0.054   0.343
 15        0.460   0.647   8.243   9.350
 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        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.636   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.686
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.684
 36        0.636   0.048   0.000   0.684
 37        0.638   0.048   0.000   0.686
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.625   0.118   0.000   0.742
 41        0.871   1.774   0.000   2.645
 42        0.869   1.771   0.000   2.641
 43        0.870   1.771   0.000   2.640
 44        0.870   1.772   0.000   2.642
 45        0.871   1.771   0.000   2.641
 46        0.868   1.771   0.000   2.640
 47        0.868   1.770   0.000   2.639
 48        0.871   1.770   0.000   2.641
 49        0.868   1.767   0.000   2.635
 50        0.872   1.776   0.000   2.648
 51        0.872   1.777   0.000   2.649
 52        0.868   1.769   0.000   2.637
 53        0.872   1.776   0.000   2.648
 54        0.867   1.767   0.000   2.634
 55        0.868   1.769   0.000   2.636
 56        0.872   1.777   0.000   2.649
 57        0.870   1.772   0.000   2.642
 58        0.870   1.770   0.000   2.639
 59        0.869   1.771   0.000   2.641
 60        0.869   1.770   0.000   2.639
 61        0.870   1.771   0.000   2.641
 62        0.869   1.772   0.000   2.641
 63        0.869   1.772   0.000   2.641
 64        0.870   1.771   0.000   2.641
 65        0.874   1.770   0.000   2.644
 66        0.875   1.780   0.000   2.656
 67        0.876   1.774   0.000   2.651
 68        0.873   1.771   0.000   2.644
 69        0.873   1.771   0.000   2.644
 70        0.877   1.770   0.000   2.647
 71        0.875   1.776   0.000   2.651
 72        0.874   1.764   0.000   2.638
 73        0.873   1.763   0.000   2.636
 74        0.875   1.779   0.000   2.654
 75        0.876   1.776   0.000   2.652
 76        0.871   1.767   0.000   2.638
 77        0.875   1.778   0.000   2.653
 78        0.872   1.764   0.000   2.636
 79        0.871   1.769   0.000   2.640
 80        0.876   1.774   0.000   2.650
 81        0.875   1.766   0.000   2.641
 82        0.874   1.776   0.000   2.649
 83        0.875   1.771   0.000   2.646
 84        0.874   1.771   0.000   2.645
 85        0.875   1.776   0.000   2.651
 86        0.875   1.768   0.000   2.643
 87        0.874   1.775   0.000   2.649
 88        0.874   1.773   0.000   2.647
 89        0.861   1.786   0.000   2.648
 90        0.864   1.792   0.000   2.656
 91        0.864   1.793   0.000   2.657
 92        0.861   1.784   0.000   2.646
 93        0.861   1.782   0.000   2.643
 94        0.863   1.793   0.000   2.656
 95        0.863   1.790   0.000   2.654
 96        0.860   1.782   0.000   2.643
 97        0.860   1.785   0.000   2.646
 98        0.864   1.791   0.000   2.656
 99        0.864   1.792   0.000   2.656
100        0.861   1.783   0.000   2.644
101        0.864   1.792   0.000   2.656
102        0.860   1.783   0.000   2.643
103        0.861   1.784   0.000   2.645
104        0.863   1.793   0.000   2.656
105        0.861   1.787   0.000   2.648
106        0.863   1.785   0.000   2.648
107        0.862   1.786   0.000   2.648
108        0.862   1.786   0.000   2.648
109        0.863   1.789   0.000   2.652
110        0.861   1.788   0.000   2.649
111        0.863   1.787   0.000   2.650
112        0.862   1.786   0.000   2.648
113        1.265   2.583   0.000   3.848
114        1.264   2.587   0.000   3.851
115        1.265   2.575   0.000   3.840
116        1.263   2.584   0.000   3.847
117        1.262   2.583   0.000   3.844
118        1.270   2.576   0.000   3.846
119        1.264   2.582   0.000   3.846
120        1.264   2.571   0.000   3.835
121        1.252   2.582   0.000   3.834
122        1.264   2.588   0.000   3.852
123        1.268   2.579   0.000   3.847
124        1.247   2.582   0.000   3.829
125        1.264   2.587   0.000   3.851
126        1.252   2.582   0.000   3.834
127        1.248   2.582   0.000   3.829
128        1.268   2.582   0.000   3.850
129        1.265   2.572   0.000   3.837
130        1.264   2.579   0.000   3.844
131        1.269   2.574   0.000   3.843
132        1.261   2.585   0.000   3.847
133        1.263   2.587   0.000   3.850
134        1.267   2.573   0.000   3.840
135        1.264   2.584   0.000   3.847
136        1.265   2.579   0.000   3.844
137        1.263   2.581   0.000   3.844
138        1.268   2.583   0.000   3.851
139        1.265   2.589   0.000   3.854
140        1.264   2.578   0.000   3.842
141        1.266   2.578   0.000   3.844
142        1.264   2.578   0.000   3.842
143        1.269   2.568   0.000   3.837
144        1.262   2.592   0.000   3.854
145        1.265   2.581   0.000   3.846
146        1.263   2.586   0.000   3.850
147        1.266   2.576   0.000   3.842
148        1.264   2.586   0.000   3.851
149        1.263   2.584   0.000   3.847
150        1.269   2.576   0.000   3.844
151        1.264   2.583   0.000   3.847
152        1.265   2.573   0.000   3.838
153        1.268   2.569   0.000   3.837
154        1.263   2.582   0.000   3.845
155        1.266   2.577   0.000   3.843
156        1.263   2.580   0.000   3.844
157        1.264   2.578   0.000   3.842
158        1.267   2.580   0.000   3.847
159        1.263   2.580   0.000   3.844
160        1.267   2.571   0.000   3.838
161        1.278   2.567   0.000   3.846
162        1.279   2.568   0.000   3.847
163        1.280   2.562   0.000   3.842
164        1.278   2.566   0.000   3.845
165        1.278   2.565   0.000   3.842
166        1.281   2.565   0.000   3.846
167        1.280   2.567   0.000   3.847
168        1.278   2.558   0.000   3.836
169        1.279   2.567   0.000   3.846
170        1.279   2.571   0.000   3.850
171        1.280   2.567   0.000   3.846
172        1.279   2.568   0.000   3.847
173        1.279   2.571   0.000   3.850
174        1.278   2.566   0.000   3.845
175        1.280   2.569   0.000   3.848
176        1.280   2.568   0.000   3.848
177        1.278   2.559   0.000   3.837
178        1.279   2.567   0.000   3.846
179        1.280   2.565   0.000   3.845
180        1.278   2.565   0.000   3.844
181        1.278   2.568   0.000   3.846
182        1.280   2.562   0.000   3.842
183        1.279   2.566   0.000   3.845
184        1.278   2.566   0.000   3.844
185        1.278   2.565   0.000   3.843
186        1.281   2.567   0.000   3.848
187        1.279   2.569   0.000   3.849
188        1.278   2.564   0.000   3.843
189        1.278   2.562   0.000   3.840
190        1.279   2.566   0.000   3.845
191        1.281   2.562   0.000   3.843
192        1.279   2.568   0.000   3.847
193        1.279   2.567   0.000   3.846
194        1.279   2.568   0.000   3.846
195        1.280   2.562   0.000   3.842
196        1.279   2.567   0.000   3.846
197        1.279   2.567   0.000   3.846
198        1.281   2.565   0.000   3.846
199        1.280   2.566   0.000   3.846
200        1.279   2.561   0.000   3.840
201        1.279   2.562   0.000   3.841
202        1.279   2.567   0.000   3.845
203        1.280   2.563   0.000   3.843
204        1.279   2.567   0.000   3.846
205        1.279   2.567   0.000   3.846
206        1.280   2.565   0.000   3.845
207        1.279   2.567   0.000   3.846
208        1.280   2.561   0.000   3.840
209        1.591   3.628   0.000   5.219
210        1.594   3.632   0.000   5.227
211        1.591   3.628   0.000   5.219
212        1.577   3.424   0.000   5.002
------------------------------------------------
tot      208.995 410.700   8.828 628.522
 


 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   0.042   0.442   0.482
 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       -0.006   0.005   0.000  -0.001
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.000   0.000  -0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51        0.000  -0.000   0.000  -0.000
 52       -0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000  -0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000  -0.000   0.000  -0.000
 57        0.000   0.000   0.000   0.000
 58        0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000  -0.000   0.000   0.000
 68       -0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.001
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000  -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   0.000   0.000   0.000
121        0.001   0.003   0.000   0.004
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.003   0.000  -0.003
125        0.000   0.000   0.000   0.000
126        0.001   0.002   0.000   0.003
127        0.000  -0.001   0.000  -0.001
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       -0.000  -0.000   0.000  -0.000
153        0.001   0.001   0.000   0.001
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156        0.000   0.002   0.000   0.002
157        0.000   0.002   0.000   0.002
158       -0.000  -0.000   0.000  -0.000
159       -0.000   0.000   0.000   0.000
160        0.001   0.001   0.000   0.002
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       -0.000   0.000   0.000   0.000
169       -0.000  -0.001   0.000  -0.002
170        0.000   0.000   0.000   0.000
171        0.000   0.000   0.000   0.000
172       -0.001  -0.001   0.000  -0.002
173        0.000   0.000   0.000   0.000
174       -0.001  -0.001   0.000  -0.002
175       -0.001  -0.001   0.000  -0.001
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   0.000   0.000   0.000
201        0.000   0.002   0.000   0.002
202        0.000   0.000   0.000   0.000
203        0.000   0.000   0.000   0.000
204        0.000   0.002   0.000   0.002
205        0.000   0.002   0.000   0.002
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.002   0.000   0.002
209       -0.000  -0.000   0.000  -0.000
210        0.002   0.012   0.000   0.014
211        0.000   0.000   0.000   0.000
212        0.005   0.357   0.000   0.362
------------------------------------------------
tot        0.001   0.427   0.442   0.869
 
    FORLOC:  cpu time    0.2921: real time    0.2922
    FORNL :  cpu time   13.7134: real time   13.7364
    STRESS:  cpu time   17.0422: real time   17.0478
    FORCOR:  cpu time    0.9122: real time    0.9125
    OFIELD:  cpu time    0.0022: real time    0.0023

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

         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)  -14.52465

 E6    (eV) :    -9.9229
 E8    (eV) :    -4.6018
 % E8        : 31.68
    FORVDW:  cpu time    1.8820: real time    1.8830

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   545.85736   545.85736   545.85736
  Ewald   13481.51968 17730.56762 19653.54730    -0.56451  -928.67904  -105.32062
  Hartree 25807.50965 29467.68044 31746.85394     4.28257  -659.21001   -10.39599
  E(xc)   -3559.01527 -3556.64612 -3557.85719    -0.03765    -1.24449    -0.60339
  Local  -50314.48077-58180.34772-62386.75238    -4.64537  1569.58230   105.42453
  n-local -1243.63816 -1248.20153 -1247.42411    -0.00988     2.90169     2.48197
  augment   308.58637   321.00582   307.40694     0.08128    -1.05811     0.25197
  Kinetic 14984.06581 14929.29827 14948.06265     1.02592    18.05488     8.27683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.81654    -6.80402    -6.75677    -0.00236    -0.07246    -0.01053
  -------------------------------------------------------------------------------------
  Total       3.58811     2.41013     2.93775     0.13000     0.27478     0.10475
  in kB       0.86591     0.58163     0.70896     0.03137     0.06631     0.02528
  external pressure =        0.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6639.00
      direct lattice vectors                 reciprocal lattice vectors
    18.634100000  0.000000000  0.000000000     0.053665055  0.000056947  0.000037689
    -0.020225922 19.060189269  0.000000000     0.000000000  0.052465376  0.000033279
    -0.013115075 -0.011856641 18.692491639     0.000000000  0.000000000  0.053497416

  length of vectors
    18.634100000 19.060200000 18.692500000     0.053665098  0.052465387  0.053497416


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.318E+03 -.291E+02 -.133E+02   0.313E+03 0.282E+02 0.127E+02   0.480E+01 0.905E+00 0.555E+00
   -.683E+01 0.695E+02 -.370E+03   0.697E+01 -.700E+02 0.365E+03   -.140E+00 0.494E+00 0.502E+01
   0.183E+02 -.325E+03 -.212E+02   -.175E+02 0.320E+03 0.207E+02   -.824E+00 0.497E+01 0.514E+00
   0.158E+02 -.347E+01 -.110E+03   -.160E+02 0.376E+01 0.109E+03   0.154E+00 -.348E+00 0.149E+01
   0.135E+02 -.655E+01 0.110E+03   -.142E+02 0.658E+01 -.109E+03   0.912E+00 -.288E-01 -.163E+01
   0.146E+01 0.127E+03 0.172E+02   -.135E+01 -.125E+03 -.177E+02   -.139E+00 -.207E+01 0.554E+00
   -.115E+03 0.146E+02 -.492E+01   0.113E+03 -.152E+02 0.492E+01   0.154E+01 0.738E+00 0.689E-02
   0.112E+03 0.108E+02 -.347E+01   -.111E+03 -.110E+02 0.371E+01   -.148E+01 0.243E+00 -.285E+00
   0.116E+02 -.114E+03 -.123E+01   -.119E+02 0.113E+03 0.148E+01   0.346E+00 0.160E+01 -.289E+00
   0.165E+02 0.106E+03 -.829E+01   -.171E+02 -.105E+03 0.811E+01   0.705E+00 -.135E+01 0.230E+00
   0.221E+01 0.421E+01 -.110E+03   -.232E+01 -.460E+01 0.108E+03   0.133E+00 0.457E+00 0.156E+01
   0.305E+01 0.978E+01 0.107E+03   -.292E+01 -.105E+02 -.106E+03   -.166E+00 0.813E+00 -.160E+01
   0.131E+03 0.158E+02 0.150E+02   -.130E+03 -.161E+02 -.155E+02   -.189E+01 0.337E+00 0.517E+00
   -.133E+03 0.169E+02 0.181E+02   0.131E+03 -.170E+02 -.185E+02   0.202E+01 0.213E+00 0.514E+00
   -.257E+01 -.326E+03 0.825E+02   0.265E+01 0.332E+03 -.837E+02   -.767E-01 -.654E+01 0.119E+01
   0.458E+02 -.467E+02 0.434E+02   -.482E+02 0.491E+02 -.483E+02   0.242E+01 -.239E+01 0.490E+01
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   -.585E+02 -.586E+02 0.400E+03   0.724E+02 0.792E+02 -.430E+03   -.138E+02 -.206E+02 0.295E+02
   0.704E+02 0.837E+02 -.359E+03   -.822E+02 -.104E+03 0.390E+03   0.118E+02 0.199E+02 -.307E+02
   0.407E+02 0.616E+02 0.383E+03   -.514E+02 -.813E+02 -.414E+03   0.107E+02 0.197E+02 0.312E+02
   -.195E+02 -.807E+01 -.435E+03   0.255E+02 0.199E+02 0.472E+03   -.601E+01 -.119E+02 -.366E+02
   0.728E+02 -.725E+02 -.376E+03   -.872E+02 0.919E+02 0.407E+03   0.144E+02 -.195E+02 -.303E+02
   -.884E+02 0.792E+02 0.354E+03   0.102E+03 -.102E+03 -.381E+03   -.137E+02 0.225E+02 0.276E+02
   -.849E+02 -.446E+03 -.125E+03   0.716E+02 0.482E+03 0.133E+03   0.133E+02 -.367E+02 -.758E+01
   -.494E+02 0.412E+03 0.548E+02   0.675E+02 -.445E+03 -.650E+02   -.181E+02 0.325E+02 0.103E+02
   -.584E+02 0.410E+03 -.707E+02   0.791E+02 -.440E+03 0.820E+02   -.207E+02 0.305E+02 -.113E+02
   -.170E+02 -.387E+03 0.176E+03   -.249E+01 0.420E+03 -.188E+03   0.195E+02 -.332E+02 0.125E+02
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   0.936E+02 -.453E+03 -.110E+03   -.821E+02 0.491E+03 0.116E+03   -.115E+02 -.376E+02 -.577E+01
   0.665E+01 -.374E+03 0.189E+03   0.139E+02 0.406E+03 -.204E+03   -.206E+02 -.317E+02 0.145E+02
   0.399E+02 0.427E+03 -.541E+02   -.586E+02 -.460E+03 0.641E+02   0.188E+02 0.322E+02 -.101E+02
   -.380E+03 -.880E+02 0.709E+02   0.410E+03 0.100E+03 -.918E+02   -.297E+02 -.119E+02 0.209E+02
   0.390E+03 0.585E+02 -.765E+02   -.420E+03 -.723E+02 0.965E+02   0.300E+02 0.138E+02 -.201E+02
   0.433E+03 -.170E+02 -.287E+02   -.469E+03 0.238E+02 0.434E+02   0.353E+02 -.680E+01 -.147E+02
   -.401E+03 0.527E+02 0.649E+02   0.431E+03 -.651E+02 -.841E+02   -.309E+02 0.124E+02 0.192E+02
   0.372E+03 0.694E+02 0.785E+02   -.403E+03 -.822E+02 -.978E+02   0.307E+02 0.128E+02 0.193E+02
   -.445E+03 -.251E+02 -.362E+02   0.478E+03 0.352E+02 0.542E+02   -.329E+02 -.101E+02 -.181E+02
   -.382E+03 0.725E+02 -.868E+02   0.413E+03 -.845E+02 0.106E+03   -.314E+02 0.120E+02 -.190E+02
   0.407E+03 -.403E+02 0.529E+02   -.438E+03 0.512E+02 -.727E+02   0.310E+02 -.110E+02 0.198E+02
   0.535E+02 -.380E+03 0.703E+02   -.641E+02 0.412E+03 -.886E+02   0.106E+02 -.321E+02 0.183E+02
   -.580E+01 0.452E+03 -.286E+02   0.140E+02 -.486E+03 0.459E+02   -.818E+01 0.341E+02 -.173E+02
   0.790E+02 0.362E+03 -.958E+02   -.902E+02 -.393E+03 0.116E+03   0.112E+02 0.308E+02 -.204E+02
   -.620E+02 -.388E+03 0.665E+02   0.752E+02 0.418E+03 -.867E+02   -.132E+02 -.298E+02 0.203E+02
   -.121E+03 0.338E+03 0.890E+02   0.136E+03 -.365E+03 -.112E+03   -.143E+02 0.264E+02 0.233E+02
   0.608E+02 -.379E+03 -.762E+02   -.738E+02 0.409E+03 0.961E+02   0.130E+02 -.304E+02 -.199E+02
   -.186E+02 -.430E+03 -.282E+02   0.263E+02 0.465E+03 0.428E+02   -.778E+01 -.352E+02 -.146E+02
   0.294E+02 0.405E+03 0.520E+02   -.381E+02 -.437E+03 -.712E+02   0.879E+01 0.322E+02 0.192E+02
   -.525E+02 -.538E+02 -.396E+03   0.720E+02 0.659E+02 0.427E+03   -.195E+02 -.121E+02 -.309E+02
   0.654E+02 0.530E+02 0.352E+03   -.851E+02 -.637E+02 -.384E+03   0.197E+02 0.107E+02 0.313E+02
   0.485E+02 -.490E+02 0.409E+03   -.688E+02 0.613E+02 -.439E+03   0.204E+02 -.124E+02 0.304E+02
   -.672E+02 0.488E+02 -.360E+03   0.872E+02 -.594E+02 0.392E+03   -.200E+02 0.106E+02 -.315E+02
   -.467E+02 0.202E+02 0.384E+03   0.663E+02 -.302E+02 -.415E+03   -.197E+02 0.997E+01 0.316E+02
   0.369E+02 -.486E+02 -.412E+03   -.526E+02 0.573E+02 0.446E+03   0.158E+02 -.873E+01 -.343E+02
   0.535E+02 0.384E+02 -.377E+03   -.737E+02 -.499E+02 0.408E+03   0.203E+02 0.116E+02 -.309E+02
   -.776E+02 -.958E+02 0.355E+03   0.994E+02 0.110E+03 -.383E+03   -.219E+02 -.139E+02 0.281E+02
   0.374E+03 0.114E+03 -.169E+03   -.399E+03 -.138E+03 0.186E+03   0.248E+02 0.237E+02 -.165E+02
   -.396E+03 -.645E+02 0.752E+02   0.428E+03 0.838E+02 -.869E+02   -.312E+02 -.194E+02 0.117E+02
   -.430E+03 -.417E+02 -.622E+02   0.462E+03 0.604E+02 0.734E+02   -.321E+02 -.187E+02 -.112E+02
   0.442E+03 0.773E+02 0.907E+02   -.474E+03 -.957E+02 -.101E+03   0.317E+02 0.185E+02 0.105E+02
   -.433E+03 0.901E+02 0.111E+03   0.464E+03 -.109E+03 -.123E+03   -.311E+02 0.188E+02 0.117E+02
   0.437E+03 -.271E+02 -.435E+02   -.471E+03 0.438E+02 0.534E+02   0.336E+02 -.167E+02 -.988E+01
   0.386E+03 -.679E+02 0.776E+02   -.416E+03 0.886E+02 -.904E+02   0.299E+02 -.207E+02 0.129E+02
   -.401E+03 0.107E+03 -.154E+03   0.427E+03 -.130E+03 0.170E+03   -.263E+02 0.231E+02 -.153E+02
   0.133E+03 -.283E+02 -.189E+02   -.134E+03 0.284E+02 0.191E+02   0.909E+00 -.844E-01 -.141E+00
   -.790E+00 0.144E+03 0.175E+03   0.778E+00 -.144E+03 -.176E+03   0.114E-01 -.346E+00 0.135E+01
   0.138E+02 0.110E+03 -.199E+02   -.138E+02 -.111E+03 0.201E+02   0.749E-01 0.824E+00 -.169E+00
   -.132E+01 -.679E+03 0.600E+02   0.377E+01 0.683E+03 -.975E+02   -.244E+01 -.319E+01 0.375E+02
 -----------------------------------------------------------------------------------------------
   -.846E+01 0.132E+02 -.340E+02   0.159E-12 0.341E-12 0.199E-12   0.846E+01 -.132E+02 0.340E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     11.83069     18.75891     18.20551        -0.001618      0.003770      0.000124
      0.03039     18.82829     11.76243        -0.000874     -0.004580      0.002283
      0.41839     12.11702     18.23587        -0.000772     -0.001818      0.001773
      9.23230      0.10813      2.61545        -0.000312     -0.000980     -0.004655
      9.24659      0.04923     16.14988        -0.000404     -0.000621      0.003582
     18.56513     16.43239      9.31569        -0.002018     -0.005295     -0.008286
      2.53307      9.48580      0.01247        -0.001738     -0.005847     -0.000491
     15.98265      9.48968      0.03479         0.004228     -0.004312      0.000798
      9.25214      2.67919      0.01785        -0.001778     -0.005737      0.003561
      9.24525     16.58200      0.03034        -0.000726      0.004529     -0.000458
     18.55861      9.57379      2.61757        -0.000445     -0.001184     -0.004071
     18.56944      9.50905     16.14889         0.001565     -0.002948      0.001988
     16.15553     -0.00548      9.35152        -0.009061      0.018344     -0.011022
      2.38953     19.04247      9.29517         0.007733      0.017598     -0.000459
     18.60190      2.75398      9.34157         0.002556      0.004266      0.009439
     13.68089      5.06123      2.02773        -0.007324     -0.005754     -0.000919
      5.10363     13.82054     16.60138        -0.005484      0.002177      0.001167
     13.43326     13.80544     16.62506         0.006600      0.003165      0.000504
      5.00101      5.26461      2.15352         0.003467     -0.008071     -0.001502
      4.96173      5.11069     16.61103         0.006755      0.000310     -0.003011
     13.57557     14.05063      1.88728         0.004850      0.001039     -0.003050
      5.08392     13.89840      2.00464        -0.002540      0.001016     -0.002383
     13.54542      5.16572     16.57054        -0.004997     -0.002933      0.001390
      4.88394      2.06269     13.55932        -0.004317     -0.002631      0.008180
     13.56184     17.05861      4.98300         0.001063      0.000804     -0.001039
     13.41047     16.82614     13.54610         0.007094      0.003862      0.002770
      4.81124      2.08087      5.05854         0.001870      0.009882     -0.005960
      5.17494     16.77927      5.21126        -0.002391      0.004633     -0.004256
     13.86864      1.93105     13.72906         0.000695      0.000532      0.009969
     13.67195      2.06181      5.13185         0.000300      0.005669     -0.007553
      4.98934     16.96015     13.65206        -0.004045      0.001378      0.001439
      1.97507     13.90109      5.00371        -0.000897      0.002375     -0.003668
     16.60606      5.26788     13.53973         0.008391     -0.010401      0.001412
     16.60439     13.93467     13.69872         0.006026      0.002409      0.004122
      1.94847      5.30968      5.20097        -0.008359      0.000576      0.008093
     16.74356      5.09521      5.06081         0.005471      0.002594      0.008046
      2.09956     13.76210     13.49926        -0.003911      0.002839      0.003927
      1.80040      5.08739     13.68235        -0.005017     -0.006165     -0.000953
     16.39047     13.81170      5.14901         0.003786      0.001075     -0.004778
     18.53061      4.97915     10.32835         0.005177      0.016403     -0.010669
     14.12479      4.62649      2.92212         0.004379      0.001646     -0.001025
      4.66361     14.25560     15.70476        -0.004032      0.006472      0.001956
     13.87849     14.24750     15.73439         0.005001      0.007231      0.002150
      4.53631      4.81148      3.02818        -0.005390     -0.005255     -0.001610
      4.49562      4.66809     15.73166        -0.006303     -0.007410      0.006615
     13.97826     14.44906      2.81788         0.003000      0.001131     -0.002054
      4.65318     14.30443      2.91924        -0.004119      0.002752     -0.001958
     14.02777      4.71364     15.70490         0.006446     -0.007048      0.004851
      4.44918      2.94967     14.01934        -0.003582      0.002557      0.001779
     13.96665     16.13845      4.56431         0.002959      0.000451     -0.002955
     13.86620     15.94839     14.00175         0.005046      0.003269      0.007668
      4.42859      3.02086      4.66172        -0.006968      0.006694     -0.002006
      4.70564     15.92460      4.72657        -0.005015      0.002009     -0.005097
     14.21506      2.88995     14.11401         0.003449      0.002223      0.004061
     14.11889      2.94093      4.66832         0.005286      0.006250     -0.006739
      4.59909     16.02197     14.04380        -0.003396      0.000682      0.000867
      2.90507     14.30713      4.60800        -0.002179      0.001249     -0.002738
     15.75397      4.76958     14.00083         0.005564     -0.005263      0.002277
     15.66531     14.32356     14.09064         0.003410      0.001844      0.005041
      2.81597      4.83710      4.74176        -0.006724      0.001644      0.000420
     15.84930      4.64813      4.62806         0.005089      0.004606      0.004362
      2.97230     14.22357     13.95942        -0.003829      0.005842      0.004291
      2.71291      4.65137     14.08709        -0.001806     -0.002055      0.001653
     15.55814     14.31233      4.65611         0.002809      0.005047     -0.004419
     12.34916      2.91483      2.91081        -0.000854     -0.004637      0.002500
      6.27284     16.14349     15.83823         0.000471      0.001731      0.001803
     12.11779     15.99607     15.72838         0.003814      0.003703      0.004368
      6.18677      2.97161      2.90189         0.002753     -0.003803      0.001398
      6.28663      2.96649     15.70993        -0.000503     -0.002659     -0.001793
     12.38012     16.35108      2.70241         0.000225      0.001271     -0.003785
      6.46055     16.01252      3.00989        -0.001285      0.003065     -0.004133
     12.43774      2.82978     15.87127        -0.000614     -0.000538      0.001861
      2.60566      2.88816     12.35299        -0.001825     -0.003885      0.001860
     15.60861     16.07487      6.40019         0.005092     -0.000280      0.001062
     15.69959     16.11534     12.37148         0.002694      0.003197      0.005374
      2.68367      3.01460      6.42368        -0.004201     -0.000242      0.006383
      2.90645     16.01225      6.40816        -0.005780      0.002576     -0.005773
     15.99870      2.90363     12.38349        -0.003690     -0.005819      0.004416
     15.87689      2.94402      6.42378         0.000465     -0.003178      0.003659
      2.84371     16.08713     12.32312        -0.001108      0.002598      0.002393
      2.77450     12.68128      2.75526        -0.000613      0.000361      0.002069
     15.63792      6.59184     15.68268         0.000137     -0.002159      0.001496
     15.74458     12.62632     15.89543         0.001597      0.001951      0.000285
      2.88204      6.64970      3.04531         0.005166      0.002285     -0.002812
     15.85326      6.38686      2.85560        -0.008210      0.005302     -0.002870
      2.95987     12.45803     15.69698        -0.001371      0.000771      0.001779
      2.72189      6.39271     15.85088         0.002830      0.001286     -0.000005
     15.62447     12.58918      2.88253         0.002563      0.001127     -0.004043
     13.54696      3.49765      3.51492         0.007091     -0.000967     -0.004168
      5.17755     15.44689     15.17849        -0.006029      0.003172      0.000760
     13.28464     15.36190     15.12881         0.004294      0.001962      0.003190
      5.03811      3.61030      3.54497        -0.003349     -0.001339     -0.000212
      5.06530      3.53474     15.13524        -0.008688     -0.002433      0.002735
     13.45076     15.62274      3.37161         0.002381     -0.000412     -0.003051
      5.26813     15.38457      3.56597        -0.003472     -0.000184     -0.002594
     13.57191      3.48376     15.21065         0.006358     -0.003142      0.004613
      3.27059      3.50904     13.49970         0.003759      0.002783     -0.000992
     15.02564     15.48648      5.20162         0.002525      0.001036     -0.000835
     15.05915     15.43309     13.48840         0.002491      0.001779      0.010546
      3.31877      3.63632      5.26049        -0.006325      0.004391      0.002422
      3.52344     15.38971      5.24430        -0.001221      0.000206     -0.008064
     15.30830      3.53477     13.51137        -0.003973      0.003182      0.002224
     15.27149      3.51891      5.22277         0.004525      0.002551     -0.002926
      3.49378     15.41570     13.44151        -0.000725      0.000295      0.003214
      3.46719     13.77023      3.44183        -0.000099      0.005071      0.001622
     15.11976      5.35321     15.10566         0.006453     -0.011000      0.004977
     15.07527     13.73406     15.21672         0.001604      0.007294      0.000827
      3.42569      5.42206      3.62332        -0.003527     -0.003697     -0.000201
     15.27222      5.20188      3.47853         0.002831     -0.003639      0.000705
      3.55811     13.64766     15.09484        -0.001176      0.005602      0.000345
      3.32234      5.22545     15.21013        -0.000329     -0.007073      0.000829
     15.03497     13.79349      3.46411         0.002211      0.004296     -0.001140
     10.67161      1.66471      2.56474        -0.003199     -0.008545     -0.009290
      7.75304     17.59213     16.26640         0.006209      0.003209      0.000439
     10.64888     17.45642     16.19740        -0.001223      0.005541      0.003402
      7.74736      1.60204      2.47370         0.006038     -0.005286     -0.004132
      7.96176      1.71457     16.06013         0.003378     -0.006945      0.008045
     10.83651     17.76577      2.35958        -0.005167      0.001063      0.000188
      7.99755     17.43256      2.67511         0.001199      0.007153     -0.006948
     10.94948      1.40890     16.41952        -0.009210     -0.002764      0.003317
      1.32155      2.57816     10.70790        -0.004799     -0.009062     -0.001747
     16.91802     16.42800      8.02052         0.003760      0.002745      0.003474
     17.12624     16.66903     10.90772         0.005049      0.002037     -0.003321
      1.35519      2.62809      8.00927        -0.002384     -0.007764      0.009277
      1.53794     16.43321      7.96338        -0.006256      0.004297      0.001386
     17.27442      2.59061     10.73254         0.001590     -0.007799      0.000156
     17.19481      2.60886      8.02946         0.002460     -0.007833      0.008890
      1.41894     16.58638     10.83891        -0.001111     -0.001258     -0.007611
      2.20326     11.23758      1.29899        -0.000884     -0.007883     -0.002105
     15.93981      8.19985     17.02899         0.009652     -0.001202      0.006144
     16.14512     11.07035     17.28014         0.001194     -0.006067      0.002341
      2.57560      8.29096      1.73740        -0.009986     -0.000777     -0.009137
     16.15977      8.00584      1.52544         0.003602      0.005766     -0.003296
      2.57463     10.86497     17.04944        -0.006091     -0.000060      0.007014
      2.36580      7.97577     17.21210        -0.002966      0.004395      0.001806
     15.99421     10.94548      1.59459         0.007678     -0.001187     -0.009332
      7.77446      2.58367      1.54836         0.003907     -0.002246     -0.003514
     10.54331     16.42941     17.07323        -0.002404      0.002823      0.004017
      7.72196     16.69740     17.27170         0.005951      0.002184      0.001791
     10.72944      2.58023      1.57696        -0.000718     -0.004350     -0.007938
     11.00283     17.03398      1.23597        -0.006362      0.000620     -0.002813
      7.92074      2.65673     17.02811         0.000385     -0.005529      0.008910
     10.82759      2.49479     17.22030        -0.005149     -0.000648      0.004615
      8.09863     16.45557      1.74888         0.001728      0.004816     -0.007303
     16.94508     10.96461      2.54992         0.007681     -0.000262     -0.005564
      1.40591      7.99857     16.26532        -0.002850      0.003209     -0.000391
      1.57305     10.90925     16.13726        -0.005992     -0.001514      0.004462
     17.11149      8.04592      2.47916         0.003027      0.002076     -0.000737
     16.87280      8.27081     16.05389         0.009045     -0.002524      0.004197
      1.33932     11.17159      2.33876        -0.000718     -0.005771      0.000473
      1.60993      8.30649      2.68286        -0.009255     -0.005385     -0.007320
     17.21980     11.20917     16.47125         0.003659     -0.006965      0.001781
     16.59291      1.44489     10.94537        -0.004313     -0.009254     -0.008745
      2.48052     17.40094      7.94887        -0.006089      0.006647      0.000964
      2.37247     17.54526     10.85628         0.000205      0.000663     -0.008132
     16.20764      1.68096      8.09942         0.005340     -0.010245      0.003393
      2.30967      1.66381      8.02265        -0.004303     -0.008244      0.005071
     16.10868     17.55714     10.87517         0.000531      0.001586     -0.007216
     16.01553     17.43257      7.97372         0.002664      0.003375      0.001788
      2.06557      1.46141     10.86303        -0.002923     -0.010360     -0.004788
     11.67611      1.85112      3.40689        -0.002668     -0.008449     -0.000237
      6.85153     17.26706     15.35595         0.000288      0.003482     -0.002433
     11.63760     17.20217     15.34668         0.004929      0.005861     -0.000012
      6.76256      1.82450      3.32911         0.003980     -0.007325      0.002774
      6.94631      1.88981     15.22674         0.003124     -0.004265     -0.001807
     11.68005     17.36197      3.28387        -0.000624      0.000366      0.003531
      6.98197     17.17273      3.47589        -0.003073      0.005788     -0.003370
     11.96350      1.60200     15.56958        -0.007026     -0.002117     -0.001771
      1.62281      3.47319     11.61950        -0.005671     -0.004138      0.004402
     16.68100     15.56915      7.04642         0.006684     -0.002730     -0.001616
     16.88912     15.75851     11.84371         0.007652      0.001504      0.004962
      1.56417      3.47377      7.03240        -0.004818     -0.001210      0.003976
      1.78602     15.55571      7.00881        -0.006641     -0.000027     -0.003605
     16.93854      3.50778     11.60955         0.001693     -0.006100      0.006724
     17.01263      3.40061      7.00419         0.002237     -0.001441      0.006334
      1.69362     15.66735     11.75116        -0.003082     -0.002281     -0.000095
      3.10931     12.18805      1.54302         0.001812     -0.001383     -0.002253
     15.15678      7.15874     16.81346         0.001052     -0.001481      0.005910
     15.21592     11.94145     16.94098        -0.000181      0.000586      0.002781
      3.38119      7.26162      1.94625         0.002643      0.000904     -0.009383
     15.36129      6.97363      1.73993        -0.008646      0.006610     -0.004517
      3.44782     11.82624     16.79265        -0.000594      0.004211      0.006520
      3.20069      6.97881     16.97253         0.004357      0.003551      0.001720
     15.15867     11.95755      1.78057         0.002251      0.002404     -0.008129
      6.80600      3.45057      1.79646         0.000226      0.000449     -0.000410
     11.44982     15.51090     16.80028         0.001677     -0.001403      0.003642
      6.80390     15.77905     17.02491         0.000386      0.000146      0.004123
     11.77573      3.37123      1.77089         0.000680      0.000624     -0.001413
     11.97825     16.13923      1.43430        -0.001235     -0.002668     -0.004647
      6.88404      3.44910     16.82623        -0.001797     -0.001054      0.002235
     11.74055      3.38804     16.89721         0.000322      0.002238      0.000196
      7.14432     15.55837      1.93874        -0.000346     -0.000188     -0.006437
     16.73568     11.98557      3.36506         0.004820      0.002851     -0.000807
      1.60799      7.01557     15.40390         0.001863      0.001548     -0.004556
      1.79554     11.90299     15.28574        -0.004537      0.002310     -0.001450
     16.93995      7.04176      3.32147        -0.005169      0.000564      0.003719
     16.70158      7.27276     15.20229         0.002663     -0.003772     -0.000497
      1.67402     12.05953      3.25314        -0.000517     -0.000440      0.002857
      1.78521      7.29161      3.50948         0.000347     -0.005659     -0.001609
     16.98610     12.18898     15.59634         0.004764      0.001113     -0.000681
     15.78369      1.62929     11.98780        -0.008468     -0.006490     -0.002138
      3.34839     17.15463      6.98320        -0.003136      0.006176     -0.005507
      3.27273     17.25265     11.78241         0.002966      0.001207     -0.000373
     15.37486      1.88082      7.09408        -0.000386     -0.009762      0.000156
      3.14779      1.89522      7.02957         0.000117     -0.006988      0.002745
     15.20670     17.23303     11.78377        -0.002738     -0.000318     -0.000477
     15.18518     17.22884      6.96637         0.001430      0.003470     -0.003847
      2.88096      1.64425     11.89996         0.000965     -0.008087      0.000015
      9.15547      0.10787      0.00343         0.000098     -0.000939     -0.000805
     18.57596     18.91561      9.06461        -0.001692      0.005847      0.000261
     18.57948      9.46719      0.00948         0.000977     -0.003275     -0.001607
     18.59238      4.71268      9.38890         0.001402      0.021408     -0.014145
 -----------------------------------------------------------------------------------
    total drift:                               -0.001202      0.002761      0.007394


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1590.76090377 eV

  energy  without entropy=    -1590.76090377  energy(sigma->0) =    -1590.76090377
 


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


    POTLOK:  cpu time    0.9270: real time    0.9274


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


 stress matrix after NEB project (eV)
      3.58811      0.13000      0.10475
      0.13000      2.41013      0.27478
      0.10475      0.27478      2.93775
  FORCES: max atom, RMS     0.025697    0.007930
  FORCE total and by dimension    0.115464    0.021408
  Stress total and by dimension    5.245993    3.588115
 writing wavefunctions
     LOOP+:  cpu time  141.5856: real time  141.8765
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.028   5.966   0.000   5.994
  2        0.028   5.965   0.000   5.993
  3        0.027   5.965   0.000   5.992
  4        0.143   0.149   0.053   0.345
  5        0.141   0.145   0.051   0.338
  6        0.145   0.156   0.057   0.359
  7        0.142   0.145   0.051   0.338
  8        0.143   0.148   0.053   0.344
  9        0.140   0.143   0.050   0.333
 10        0.147   0.155   0.056   0.359
 11        0.144   0.150   0.053   0.347
 12        0.142   0.148   0.053   0.343
 13        0.142   0.150   0.054   0.346
 14        0.140   0.148   0.054   0.343
 15        0.460   0.647   8.243   9.350
 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        0.638   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.636   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.686
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.685
 30        0.638   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.684
 36        0.636   0.048   0.000   0.684
 37        0.638   0.048   0.000   0.686
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.625   0.118   0.000   0.742
 41        0.871   1.774   0.000   2.645
 42        0.869   1.771   0.000   2.641
 43        0.870   1.771   0.000   2.640
 44        0.870   1.772   0.000   2.642
 45        0.871   1.771   0.000   2.641
 46        0.868   1.771   0.000   2.640
 47        0.868   1.770   0.000   2.639
 48        0.871   1.770   0.000   2.641
 49        0.868   1.767   0.000   2.635
 50        0.872   1.776   0.000   2.648
 51        0.872   1.777   0.000   2.649
 52        0.868   1.769   0.000   2.637
 53        0.872   1.776   0.000   2.648
 54        0.867   1.767   0.000   2.634
 55        0.868   1.769   0.000   2.636
 56        0.872   1.777   0.000   2.649
 57        0.870   1.772   0.000   2.642
 58        0.870   1.770   0.000   2.639
 59        0.869   1.771   0.000   2.641
 60        0.869   1.770   0.000   2.639
 61        0.870   1.771   0.000   2.641
 62        0.869   1.772   0.000   2.641
 63        0.869   1.772   0.000   2.641
 64        0.870   1.771   0.000   2.641
 65        0.874   1.770   0.000   2.644
 66        0.875   1.780   0.000   2.656
 67        0.876   1.774   0.000   2.651
 68        0.873   1.771   0.000   2.644
 69        0.873   1.771   0.000   2.644
 70        0.877   1.770   0.000   2.647
 71        0.875   1.776   0.000   2.651
 72        0.874   1.764   0.000   2.638
 73        0.873   1.763   0.000   2.636
 74        0.875   1.779   0.000   2.654
 75        0.876   1.776   0.000   2.652
 76        0.871   1.767   0.000   2.638
 77        0.875   1.778   0.000   2.653
 78        0.872   1.764   0.000   2.636
 79        0.871   1.769   0.000   2.640
 80        0.876   1.774   0.000   2.650
 81        0.875   1.766   0.000   2.641
 82        0.874   1.776   0.000   2.649
 83        0.875   1.771   0.000   2.646
 84        0.874   1.771   0.000   2.645
 85        0.875   1.776   0.000   2.651
 86        0.875   1.768   0.000   2.643
 87        0.874   1.775   0.000   2.649
 88        0.874   1.773   0.000   2.647
 89        0.861   1.786   0.000   2.648
 90        0.864   1.792   0.000   2.656
 91        0.864   1.793   0.000   2.657
 92        0.861   1.784   0.000   2.646
 93        0.861   1.782   0.000   2.643
 94        0.863   1.793   0.000   2.656
 95        0.863   1.790   0.000   2.654
 96        0.860   1.782   0.000   2.643
 97        0.860   1.785   0.000   2.646
 98        0.864   1.791   0.000   2.656
 99        0.864   1.792   0.000   2.656
100        0.861   1.783   0.000   2.644
101        0.864   1.792   0.000   2.656
102        0.860   1.783   0.000   2.643
103        0.861   1.784   0.000   2.645
104        0.863   1.793   0.000   2.656
105        0.861   1.787   0.000   2.648
106        0.863   1.785   0.000   2.648
107        0.862   1.786   0.000   2.648
108        0.862   1.786   0.000   2.648
109        0.863   1.789   0.000   2.652
110        0.861   1.788   0.000   2.649
111        0.863   1.787   0.000   2.650
112        0.862   1.786   0.000   2.648
113        1.265   2.583   0.000   3.848
114        1.264   2.587   0.000   3.851
115        1.265   2.575   0.000   3.840
116        1.263   2.584   0.000   3.847
117        1.262   2.583   0.000   3.844
118        1.270   2.576   0.000   3.846
119        1.264   2.582   0.000   3.846
120        1.264   2.571   0.000   3.835
121        1.252   2.582   0.000   3.834
122        1.264   2.588   0.000   3.852
123        1.268   2.579   0.000   3.847
124        1.247   2.582   0.000   3.829
125        1.264   2.587   0.000   3.851
126        1.252   2.582   0.000   3.834
127        1.248   2.582   0.000   3.829
128        1.268   2.582   0.000   3.850
129        1.265   2.572   0.000   3.837
130        1.264   2.579   0.000   3.844
131        1.269   2.574   0.000   3.843
132        1.261   2.585   0.000   3.847
133        1.263   2.587   0.000   3.850
134        1.267   2.573   0.000   3.840
135        1.264   2.584   0.000   3.847
136        1.265   2.579   0.000   3.844
137        1.263   2.581   0.000   3.844
138        1.268   2.583   0.000   3.851
139        1.265   2.589   0.000   3.854
140        1.264   2.578   0.000   3.842
141        1.266   2.578   0.000   3.844
142        1.264   2.578   0.000   3.842
143        1.269   2.568   0.000   3.837
144        1.262   2.592   0.000   3.854
145        1.265   2.581   0.000   3.846
146        1.263   2.586   0.000   3.850
147        1.266   2.576   0.000   3.842
148        1.264   2.586   0.000   3.851
149        1.263   2.584   0.000   3.847
150        1.269   2.576   0.000   3.844
151        1.264   2.583   0.000   3.847
152        1.265   2.573   0.000   3.838
153        1.268   2.569   0.000   3.837
154        1.263   2.582   0.000   3.845
155        1.266   2.577   0.000   3.843
156        1.263   2.580   0.000   3.844
157        1.264   2.578   0.000   3.842
158        1.267   2.580   0.000   3.847
159        1.263   2.580   0.000   3.844
160        1.267   2.571   0.000   3.838
161        1.278   2.567   0.000   3.846
162        1.279   2.568   0.000   3.847
163        1.280   2.562   0.000   3.842
164        1.278   2.566   0.000   3.845
165        1.278   2.565   0.000   3.842
166        1.281   2.565   0.000   3.846
167        1.280   2.567   0.000   3.847
168        1.278   2.558   0.000   3.836
169        1.279   2.567   0.000   3.846
170        1.279   2.571   0.000   3.850
171        1.280   2.567   0.000   3.846
172        1.279   2.568   0.000   3.847
173        1.279   2.571   0.000   3.850
174        1.278   2.566   0.000   3.845
175        1.280   2.569   0.000   3.848
176        1.280   2.568   0.000   3.848
177        1.278   2.559   0.000   3.837
178        1.279   2.567   0.000   3.846
179        1.280   2.565   0.000   3.845
180        1.278   2.565   0.000   3.844
181        1.278   2.568   0.000   3.846
182        1.280   2.562   0.000   3.842
183        1.279   2.566   0.000   3.845
184        1.278   2.566   0.000   3.844
185        1.278   2.565   0.000   3.843
186        1.281   2.567   0.000   3.848
187        1.279   2.569   0.000   3.849
188        1.278   2.564   0.000   3.843
189        1.278   2.562   0.000   3.840
190        1.279   2.566   0.000   3.845
191        1.281   2.562   0.000   3.843
192        1.279   2.568   0.000   3.847
193        1.279   2.567   0.000   3.846
194        1.279   2.568   0.000   3.846
195        1.280   2.562   0.000   3.842
196        1.279   2.567   0.000   3.846
197        1.279   2.567   0.000   3.846
198        1.281   2.565   0.000   3.846
199        1.280   2.566   0.000   3.846
200        1.279   2.561   0.000   3.840
201        1.279   2.562   0.000   3.841
202        1.279   2.567   0.000   3.845
203        1.280   2.563   0.000   3.843
204        1.279   2.567   0.000   3.846
205        1.279   2.567   0.000   3.846
206        1.280   2.565   0.000   3.845
207        1.279   2.567   0.000   3.846
208        1.280   2.561   0.000   3.840
209        1.591   3.628   0.000   5.219
210        1.594   3.632   0.000   5.227
211        1.591   3.628   0.000   5.219
212        1.577   3.424   0.000   5.002
------------------------------------------------
tot      208.995 410.700   8.828 628.522
 


 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   0.042   0.442   0.482
 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       -0.006   0.005   0.000  -0.001
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.000   0.000  -0.000
 44        0.000   0.000   0.000   0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51        0.000  -0.000   0.000  -0.000
 52       -0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000  -0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000  -0.000   0.000  -0.000
 57        0.000   0.000   0.000   0.000
 58        0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000  -0.000   0.000   0.000
 68       -0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.001
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000  -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   0.000   0.000   0.000
121        0.001   0.003   0.000   0.004
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.003   0.000  -0.003
125        0.000   0.000   0.000   0.000
126        0.001   0.002   0.000   0.003
127        0.000  -0.001   0.000  -0.001
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       -0.000  -0.000   0.000  -0.000
153        0.001   0.001   0.000   0.001
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156        0.000   0.002   0.000   0.002
157        0.000   0.002   0.000   0.002
158       -0.000  -0.000   0.000  -0.000
159       -0.000   0.000   0.000   0.000
160        0.001   0.001   0.000   0.002
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       -0.000   0.000   0.000   0.000
169       -0.000  -0.001   0.000  -0.002
170        0.000   0.000   0.000   0.000
171        0.000   0.000   0.000   0.000
172       -0.001  -0.001   0.000  -0.002
173        0.000   0.000   0.000   0.000
174       -0.001  -0.001   0.000  -0.002
175       -0.001  -0.001   0.000  -0.001
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   0.000   0.000   0.000
201        0.000   0.002   0.000   0.002
202        0.000   0.000   0.000   0.000
203        0.000   0.000   0.000   0.000
204        0.000   0.002   0.000   0.002
205        0.000   0.002   0.000   0.002
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.002   0.000   0.002
209       -0.000  -0.000   0.000  -0.000
210        0.002   0.012   0.000   0.014
211        0.000   0.000   0.000   0.000
212        0.005   0.357   0.000   0.362
------------------------------------------------
tot        0.001   0.427   0.442   0.869
 

 total amount of memory used by VASP on root node   186494. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      40623. kBytes
   fftplans  :      14050. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      47676. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      263.635
                            User time (sec):      259.970
                          System time (sec):        3.666
                         Elapsed time (sec):      266.344
  
                   Maximum memory used (kb):      470232.
                   Average memory used (kb):           0.
  
                          Minor page faults:       117872
                          Major page faults:            9
                 Voluntary context switches:         6851
