 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  04:26:11
 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 Cd 06Sep2000                  
 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 Cd 06Sep2000                  
   VRHFIN =Cd : s2 d10                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1293.1815 eV,   95.0462 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cd 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =  112.411; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)           
   ENMAX  =  274.336; ENMIN  =  205.752 eV                                      
   RCLOC  =    2.054    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  456.106                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.358    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.450    radius for radial grids                                 
   RDEPT  =    1.955    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -26519.7817   2.0000                                         
     2  0  0.50     -3936.9612   2.0000                                         
     2  1  1.50     -3532.2230   6.0000                                         
     3  0  0.50      -733.7908   2.0000                                         
     3  1  1.50      -601.0792   6.0000                                         
     3  2  2.50      -393.5307  10.0000                                         
     4  0  0.50      -105.8977   2.0000                                         
     4  1  1.50       -66.9488   6.0000                                         
     4  2  2.50       -11.7331  10.0000                                         
     5  0  0.50        -5.6592   2.0000                                         
     5  1  0.50        -1.3606   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -11.7331479     23  2.300                                             
     2    -13.0937305     23  2.300                                             
     0     -5.6591502     23  2.300                                             
     0     -1.5561433     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1      8.3548275     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 Cd 06Sep2000                  :
 energy of atom  3       EATOM=-1293.1815
 kinetic energy error for atom=    0.0062 (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 Cd  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 Cd  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.981  0.983  0.366-
   2  0.369  0.978  0.986-
   3  0.984  0.365  0.981-
   4  0.865  0.003  0.503- 123 2.11 120 2.12 117 2.17 122 2.17 213 2.57   9 3.63
   5  0.138  0.004  0.504- 118 2.11 121 2.12 119 2.14 124 2.14 213 2.60  10 3.64
   6  0.504  0.137  0.003- 126 2.13 129 2.14 127 2.15 132 2.16 214 2.51  13 3.61  14 3.64
   7  0.001  0.501  0.867- 139 2.11 136 2.12 133 2.17 138 2.18 215 2.57  11 3.64
   8  0.002  0.504  0.139- 134 2.11 137 2.12 135 2.14 140 2.14 215 2.60  12 3.66
   9  0.000  0.866  0.502- 146 2.09 141 2.11 144 2.14 147 2.17 213 2.59   4 3.63
  10  0.003  0.141  0.505- 143 2.13 148 2.13 142 2.15 145 2.15 213 2.60   5 3.64
  11  0.865  0.503  0.002- 152 2.11 155 2.12 154 2.16 149 2.18 215 2.59   7 3.64
  12  0.139  0.505  0.003- 153 2.12 150 2.12 156 2.15 151 2.15 215 2.61   8 3.66
  13  0.503  0.003  0.139- 160 2.11 163 2.13 157 2.13 162 2.15 214 2.59   6 3.61
  14  0.502  0.999  0.869- 161 2.13 158 2.13 164 2.17 159 2.19 214 2.55   6 3.64
  15  0.497  0.839  0.003- 216 2.18 131 2.30 128 2.32 125 2.32 130 2.57 214 3.11
  16  0.891  0.729  0.272-  44 1.09
  17  0.109  0.269  0.737-  45 1.09
  18  0.104  0.266  0.265-  46 1.09
  19  0.892  0.730  0.729-  47 1.09
  20  0.112  0.723  0.723-  48 1.09
  21  0.899  0.268  0.267-  49 1.09
  22  0.889  0.272  0.730-  50 1.09
  23  0.108  0.732  0.273-  51 1.09
  24  0.271  0.887  0.722-  52 1.09
  25  0.735  0.109  0.271-  53 1.09
  26  0.265  0.103  0.265-  54 1.09
  27  0.730  0.891  0.728-  55 1.09
  28  0.726  0.113  0.726-  56 1.09
  29  0.268  0.895  0.278-  57 1.09
  30  0.729  0.890  0.276-  58 1.09
  31  0.269  0.106  0.737-  59 1.09
  32  0.727  0.272  0.890-  60 1.09
  33  0.271  0.736  0.114-  61 1.09
  34  0.264  0.265  0.104-  62 1.09
  35  0.730  0.729  0.888-  63 1.09
  36  0.724  0.726  0.117-  64 1.09
  37  0.268  0.266  0.900-  65 1.09
  38  0.271  0.729  0.886-  66 1.09
  39  0.736  0.269  0.109-  67 1.09
  40  0.413  0.683  0.017- 116 1.12
  41  0.375  0.631  0.948- 116 1.10
  42  0.321  0.692  0.997- 116 1.09
  43  0.354  0.613  0.039- 116 1.10
  44  0.843  0.752  0.250-  16 1.09  92 1.40 112 1.40
  45  0.156  0.245  0.761-  17 1.09 113 1.40  93 1.40
  46  0.151  0.242  0.242-  18 1.09 110 1.40  94 1.40
  47  0.844  0.753  0.752-  19 1.09 111 1.40  95 1.41
  48  0.159  0.747  0.746-  20 1.09  96 1.40 114 1.40
  49  0.851  0.245  0.245-  21 1.09  97 1.40 115 1.40
  50  0.842  0.249  0.753-  22 1.09 108 1.40  98 1.40
  51  0.156  0.756  0.251-  23 1.09  99 1.40 109 1.40
  52  0.249  0.840  0.745-  24 1.09 100 1.40  96 1.40
  53  0.759  0.156  0.247-  25 1.09  97 1.40 101 1.40
  54  0.241  0.150  0.242-  26 1.09  94 1.40 102 1.40
  55  0.753  0.843  0.751-  27 1.09  95 1.40 103 1.40
  56  0.749  0.160  0.750-  28 1.09  98 1.40 104 1.40
  57  0.246  0.847  0.254-  29 1.09 105 1.40  99 1.40
  58  0.751  0.842  0.253-  30 1.09  92 1.40 106 1.40
  59  0.246  0.153  0.761-  31 1.09 107 1.40  93 1.40
  60  0.750  0.249  0.842-  32 1.09 108 1.40 104 1.40
  61  0.247  0.758  0.162-  33 1.09 105 1.40 109 1.40
  62  0.241  0.241  0.151-  34 1.09 110 1.40 102 1.40
  63  0.753  0.752  0.841-  35 1.09 111 1.40 103 1.41
  64  0.749  0.750  0.163-  36 1.09 112 1.40 106 1.40
  65  0.245  0.243  0.852-  37 1.09 113 1.40 107 1.40
  66  0.249  0.750  0.838-  38 1.09 114 1.40 100 1.40
  67  0.759  0.246  0.156-  39 1.09 115 1.40 101 1.40
  68  0.846  0.846  0.342- 192 1.35 165 1.36  92 1.46
  69  0.155  0.155  0.666- 166 1.35 191 1.35  93 1.46
  70  0.150  0.151  0.336- 167 1.35 190 1.36  94 1.47
  71  0.847  0.847  0.660- 189 1.35 168 1.35  95 1.46
  72  0.157  0.841  0.654- 194 1.35 169 1.35  96 1.46
  73  0.854  0.152  0.337- 170 1.35 193 1.36  97 1.46
  74  0.843  0.158  0.659- 171 1.35 196 1.35  98 1.46
  75  0.150  0.852  0.341- 195 1.35 172 1.36  99 1.46
  76  0.339  0.845  0.840- 173 1.35 212 1.36 100 1.46
  77  0.665  0.155  0.156- 211 1.35 174 1.35 101 1.46
  78  0.335  0.150  0.150- 210 1.35 175 1.35 102 1.46
  79  0.662  0.845  0.844- 176 1.36 209 1.36 103 1.45
  80  0.657  0.157  0.843- 206 1.35 177 1.35 104 1.46
  81  0.335  0.856  0.159- 178 1.35 205 1.36 105 1.46
  82  0.657  0.844  0.164- 179 1.35 208 1.36 106 1.46
  83  0.336  0.149  0.856- 207 1.35 180 1.36 107 1.46
  84  0.845  0.340  0.847- 181 1.35 202 1.36 108 1.46
  85  0.155  0.664  0.158- 182 1.35 201 1.35 109 1.46
  86  0.150  0.336  0.150- 183 1.35 204 1.35 110 1.46
  87  0.847  0.660  0.845- 184 1.35 203 1.35 111 1.46
  88  0.843  0.658  0.158- 200 1.35 185 1.35 112 1.46
  89  0.152  0.336  0.856- 186 1.35 199 1.36 113 1.46
  90  0.157  0.657  0.842- 187 1.35 198 1.35 114 1.46
  91  0.855  0.336  0.151- 197 1.35 188 1.36 115 1.46
  92  0.813  0.812  0.281-  58 1.40  44 1.40  68 1.46
  93  0.186  0.185  0.730-  45 1.40  59 1.40  69 1.46
  94  0.181  0.181  0.272-  46 1.40  54 1.40  70 1.47
  95  0.814  0.813  0.721-  55 1.40  47 1.41  71 1.46
  96  0.189  0.808  0.716-  52 1.40  48 1.40  72 1.46
  97  0.821  0.185  0.276-  49 1.40  53 1.40  73 1.46
  98  0.811  0.190  0.721-  56 1.40  50 1.40  74 1.46
  99  0.185  0.816  0.282-  57 1.40  51 1.40  75 1.46
 100  0.278  0.811  0.807-  52 1.40  66 1.40  76 1.46
 101  0.728  0.186  0.187-  67 1.40  53 1.40  77 1.46
 102  0.271  0.181  0.181-  62 1.40  54 1.40  78 1.46
 103  0.723  0.813  0.811-  55 1.40  63 1.41  79 1.45
 104  0.719  0.189  0.811-  56 1.40  60 1.40  80 1.46
 105  0.276  0.818  0.193-  57 1.40  61 1.40  81 1.46
 106  0.720  0.811  0.194-  58 1.40  64 1.40  82 1.46
 107  0.275  0.183  0.822-  59 1.40  65 1.40  83 1.46
 108  0.811  0.279  0.813-  60 1.40  50 1.40  84 1.46
 109  0.187  0.726  0.191-  61 1.40  51 1.40  85 1.46
 110  0.181  0.272  0.181-  62 1.40  46 1.40  86 1.46
 111  0.814  0.722  0.812-  63 1.40  47 1.40  87 1.46
 112  0.811  0.720  0.191-  64 1.40  44 1.40  88 1.46
 113  0.185  0.274  0.822-  65 1.40  45 1.40  89 1.46
 114  0.189  0.719  0.808-  66 1.40  48 1.40  90 1.46
 115  0.821  0.275  0.184-  67 1.40  49 1.40  91 1.46
 116  0.365  0.654  1.000-  42 1.09  41 1.10  43 1.10  40 1.12
 117  0.868  0.920  0.424- 165 1.33 144 1.36   4 2.17
 118  0.135  0.086  0.580- 166 1.32 143 1.35   5 2.11
 119  0.132  0.084  0.424- 167 1.33 142 1.35   5 2.14
 120  0.868  0.919  0.577- 168 1.32 141 1.35   4 2.12
 121  0.135  0.916  0.573- 169 1.32 146 1.35   5 2.12
 122  0.881  0.078  0.417- 170 1.33 145 1.35   4 2.17
 123  0.864  0.089  0.573- 171 1.32 148 1.35   4 2.11
 124  0.130  0.926  0.423- 172 1.32 147 1.35   5 2.14
 125  0.416  0.870  0.917- 173 1.32 164 1.35  15 2.32
 126  0.579  0.137  0.087- 174 1.32 163 1.35   6 2.13
 127  0.423  0.135  0.083- 175 1.32 162 1.35   6 2.15
 128  0.578  0.863  0.915- 176 1.31 161 1.35  15 2.32
 129  0.575  0.137  0.916- 177 1.32 158 1.35   6 2.14
 130  0.401  0.897  0.079- 178 1.34 157 1.35  15 2.57
 131  0.570  0.864  0.097- 179 1.32 160 1.35  15 2.30
 132  0.421  0.131  0.925- 180 1.32 159 1.35   6 2.16
 133  0.919  0.421  0.871- 181 1.33 154 1.36   7 2.17
 134  0.085  0.579  0.136- 182 1.32 153 1.35   8 2.11
 135  0.082  0.424  0.132- 183 1.32 156 1.35   8 2.14
 136  0.919  0.577  0.867- 184 1.32 155 1.35   7 2.12
 137  0.916  0.576  0.137- 185 1.32 152 1.35   8 2.12
 138  0.077  0.415  0.883- 186 1.33 151 1.35   7 2.18
 139  0.087  0.572  0.864- 187 1.32 150 1.35   7 2.11
 140  0.925  0.422  0.132- 188 1.32 149 1.35   8 2.14
 141  0.919  0.869  0.578- 189 1.32 120 1.35   9 2.11
 142  0.083  0.135  0.424- 190 1.33 119 1.35  10 2.15
 143  0.085  0.137  0.580- 191 1.32 118 1.35  10 2.13
 144  0.918  0.868  0.425- 192 1.32 117 1.36   9 2.14
 145  0.924  0.135  0.423- 193 1.32 122 1.35  10 2.15
 146  0.087  0.863  0.570- 194 1.32 121 1.35   9 2.09
 147  0.072  0.884  0.415- 195 1.34 124 1.35   9 2.17
 148  0.916  0.139  0.576- 196 1.32 123 1.35  10 2.13
 149  0.881  0.416  0.076- 197 1.33 140 1.35  11 2.18
 150  0.136  0.576  0.916- 198 1.32 139 1.35  12 2.12
 151  0.133  0.422  0.925- 199 1.32 138 1.35  12 2.15
 152  0.864  0.573  0.088- 200 1.32 137 1.35  11 2.11
 153  0.136  0.580  0.086- 201 1.32 134 1.35  12 2.12
 154  0.866  0.424  0.919- 202 1.32 133 1.36  11 2.16
 155  0.869  0.578  0.918- 203 1.32 136 1.35  11 2.12
 156  0.132  0.424  0.082- 204 1.33 135 1.35  12 2.15
 157  0.420  0.925  0.142- 205 1.32 130 1.35  13 2.13
 158  0.572  0.087  0.864- 206 1.32 129 1.35  14 2.13
 159  0.415  0.074  0.883- 207 1.33 132 1.35  14 2.19
 160  0.575  0.917  0.144- 208 1.32 131 1.35  13 2.11
 161  0.578  0.916  0.867- 209 1.32 128 1.35  14 2.13
 162  0.422  0.082  0.131- 210 1.33 127 1.35  13 2.15
 163  0.578  0.087  0.138- 211 1.32 126 1.35  13 2.13
 164  0.423  0.916  0.862- 212 1.33 125 1.35  14 2.17
 165  0.823  0.907  0.372- 117 1.33  68 1.36
 166  0.179  0.096  0.633- 118 1.32  69 1.35
 167  0.175  0.093  0.370- 119 1.33  70 1.35
 168  0.822  0.906  0.629- 120 1.32  71 1.35
 169  0.180  0.903  0.625- 121 1.32  72 1.35
 170  0.837  0.088  0.363- 122 1.33  73 1.35
 171  0.819  0.101  0.624- 123 1.32  74 1.35
 172  0.178  0.907  0.377- 124 1.32  75 1.36
 173  0.364  0.826  0.904- 125 1.32  76 1.35
 174  0.633  0.180  0.097- 126 1.32  77 1.35
 175  0.369  0.178  0.093- 127 1.32  78 1.35
 176  0.630  0.819  0.902- 128 1.31  79 1.36
 177  0.627  0.181  0.903- 129 1.32  80 1.35
 178  0.347  0.853  0.090- 130 1.34  81 1.35
 179  0.621  0.817  0.108- 131 1.32  82 1.35
 180  0.372  0.178  0.910- 132 1.32  83 1.36
 181  0.907  0.369  0.826- 133 1.33  84 1.35
 182  0.096  0.631  0.181- 134 1.32  85 1.35
 183  0.092  0.369  0.175- 135 1.32  86 1.35
 184  0.906  0.628  0.821- 136 1.32  87 1.35
 185  0.904  0.629  0.181- 137 1.32  88 1.35
 186  0.087  0.361  0.839- 138 1.33  89 1.35
 187  0.099  0.622  0.817- 139 1.32  90 1.35
 188  0.909  0.373  0.179- 140 1.32  91 1.36
 189  0.907  0.823  0.629- 141 1.32  71 1.35
 190  0.092  0.177  0.369- 142 1.33  70 1.36
 191  0.097  0.181  0.634- 143 1.32  69 1.35
 192  0.905  0.821  0.374- 144 1.32  68 1.35
 193  0.909  0.182  0.373- 145 1.32  73 1.36
 194  0.099  0.816  0.620- 146 1.32  72 1.35
 195  0.084  0.837  0.364- 147 1.34  75 1.35
 196  0.904  0.182  0.629- 148 1.32  74 1.35
 197  0.837  0.362  0.087- 149 1.33  91 1.35
 198  0.180  0.629  0.903- 150 1.32  90 1.35
 199  0.181  0.373  0.910- 151 1.32  89 1.36
 200  0.818  0.625  0.100- 152 1.32  88 1.35
 201  0.180  0.632  0.099- 153 1.32  85 1.35
 202  0.820  0.373  0.905- 154 1.32  84 1.36
 203  0.824  0.630  0.906- 155 1.32  87 1.35
 204  0.175  0.369  0.092- 156 1.33  86 1.35
 205  0.380  0.901  0.192- 157 1.32  81 1.36
 206  0.623  0.099  0.819- 158 1.32  80 1.35
 207  0.361  0.084  0.839- 159 1.33  83 1.35
 208  0.629  0.906  0.186- 160 1.32  82 1.36
 209  0.630  0.905  0.821- 161 1.32  79 1.36
 210  0.367  0.090  0.173- 162 1.33  78 1.35
 211  0.631  0.097  0.182- 163 1.32  77 1.35
 212  0.375  0.902  0.814- 164 1.33  76 1.36
 213  0.001  0.003  0.508-   4 2.57   9 2.59  10 2.60   5 2.60
 214  0.511  0.004  0.003-   6 2.51  14 2.55  13 2.59  15 3.11
 215  0.002  0.508  0.002-   7 2.57  11 2.59   8 2.60  12 2.61
 216  0.491  0.731  0.045-  15 2.18
 

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=    560
   number of dos      NEDOS =    301   number of ions     NIONS =    216
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18392
   dimension x,y,z NGX =   144 NGY =  140 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  280 NGZF=  288
   support grid    NGXF=   288 NGYF=  280 NGZF=  288
   ions per type =               3  11   1  28  73  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.62, 12.37, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.24, 24.73, 25.22 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  140 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Cd  H  C  N Cl  O                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.27 34.99 35.30*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=  -0.822E-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 24.30112.41  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 12.00  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 =     882.0000    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.               =      31.38       211.75
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.829603  1.567723  9.364099  0.688242
  Thomas-Fermi vector in A             =   1.942179
 
 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          119
 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 :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  length of vectors
    18.969100000 18.820500000 18.984700000     0.052717332  0.053133562  0.052674004


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  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) 
   0.98133888  0.98333372  0.36648728
   0.36868386  0.97838881  0.98583033
   0.98438275  0.36465925  0.98104806
   0.86538236  0.00279649  0.50254424
   0.13789912  0.00388708  0.50400067
   0.50396677  0.13684387  0.00335112
   0.00132966  0.50095000  0.86657480
   0.00241962  0.50396463  0.13863482
   0.00001816  0.86588009  0.50195271
   0.00282066  0.14129463  0.50451108
   0.86515140  0.50281378  0.00160129
   0.13913835  0.50464772  0.00299873
   0.50257448  0.00275831  0.13917736
   0.50225097  0.99909535  0.86888351
   0.49691340  0.83888060  0.00340379
   0.89099134  0.72908476  0.27152027
   0.10935130  0.26944481  0.73691406
   0.10432044  0.26589129  0.26545486
   0.89214626  0.72994350  0.72929845
   0.11222641  0.72343351  0.72333786
   0.89928061  0.26790108  0.26696291
   0.88932885  0.27215308  0.73022446
   0.10789196  0.73206903  0.27294194
   0.27123979  0.88741563  0.72178398
   0.73526193  0.10876590  0.27117051
   0.26466632  0.10330582  0.26522414
   0.73032714  0.89102718  0.72774773
   0.72593748  0.11266914  0.72609692
   0.26819651  0.89487212  0.27775529
   0.72862632  0.88964622  0.27582689
   0.26868421  0.10612657  0.73700097
   0.72706277  0.27174817  0.88962126
   0.27059228  0.73573833  0.11442005
   0.26433197  0.26492092  0.10404222
   0.72987530  0.72866245  0.88847929
   0.72407831  0.72591032  0.11693840
   0.26763346  0.26560308  0.90032515
   0.27122732  0.72862359  0.88569599
   0.73573360  0.26884138  0.10877076
   0.41340155  0.68335157  0.01728023
   0.37495294  0.63103447  0.94802093
   0.32103522  0.69212668  0.99709361
   0.35390029  0.61290615  0.03885551
   0.84263064  0.75166424  0.25015517
   0.15587935  0.24534638  0.76058259
   0.15071918  0.24177051  0.24161250
   0.84445443  0.75270480  0.75189876
   0.15919106  0.74741150  0.74631689
   0.85131609  0.24516308  0.24483351
   0.84150666  0.24934231  0.75253084
   0.15565119  0.75565810  0.25128397
   0.24877388  0.83980401  0.74544830
   0.75909517  0.15555400  0.24716802
   0.24093725  0.15029791  0.24153981
   0.75346405  0.84346720  0.75083580
   0.74949339  0.15962883  0.75004358
   0.24599088  0.84713185  0.25407675
   0.75147694  0.84201798  0.25263295
   0.24557636  0.15346305  0.76058259
   0.75026183  0.24917113  0.84217410
   0.24710403  0.75773406  0.16199047
   0.24072249  0.24124530  0.15078724
   0.75339841  0.75185672  0.84147406
   0.74886204  0.74976385  0.16300919
   0.24497787  0.24327000  0.85245185
   0.24852230  0.75047216  0.83768153
   0.75938985  0.24566678  0.15575071
   0.84597585  0.84583562  0.34181847
   0.15469396  0.15451066  0.66613758
   0.14981342  0.15069129  0.33588316
   0.84694867  0.84678510  0.66023545
   0.15665436  0.84100627  0.65401255
   0.85437029  0.15224313  0.33700354
   0.84346489  0.15811171  0.65868315
   0.14999287  0.85161083  0.34105680
   0.33865409  0.84548308  0.84001868
   0.66454685  0.15514941  0.15634540
   0.33456650  0.14990943  0.14966317
   0.66159882  0.84500110  0.84353888
   0.65708766  0.15719466  0.84307798
   0.33465497  0.85562828  0.15949214
   0.65694244  0.84366245  0.16359229
   0.33572420  0.14888140  0.85571026
   0.84481866  0.34006430  0.84709280
   0.15544777  0.66371173  0.15779815
   0.14951822  0.33556763  0.14984121
   0.84721773  0.66040628  0.84547623
   0.84336507  0.65847006  0.15809470
   0.15182407  0.33553217  0.85566970
   0.15676070  0.65699148  0.84173638
   0.85458448  0.33598939  0.15055863
   0.81271219  0.81223455  0.28096419
   0.18614585  0.18501413  0.72971352
   0.18088502  0.18106513  0.27197168
   0.81404657  0.81349044  0.72136996
   0.18904735  0.80810313  0.71557371
   0.82062263  0.18508351  0.27582426
   0.81054989  0.18961908  0.72094066
   0.18496926  0.81641276  0.28222099
   0.27834828  0.81106661  0.80657227
   0.72825406  0.18599679  0.18718023
   0.27101431  0.18057713  0.18105530
   0.72317307  0.81279643  0.81099899
   0.71936566  0.18928264  0.81073299
   0.27626041  0.81841108  0.19330095
   0.71955479  0.81083471  0.19363333
   0.27489164  0.18252111  0.82196572
   0.81129718  0.27901632  0.81312175
   0.18705924  0.72598984  0.19125615
   0.18062313  0.27180905  0.18103476
   0.81412552  0.72200108  0.81214570
   0.81062772  0.72042945  0.19101701
   0.18514290  0.27425195  0.82200048
   0.18895164  0.71864911  0.80761732
   0.82086453  0.27505282  0.18445330
   0.36485706  0.65445452  0.99989218
   0.86792770  0.91954476  0.42375077
   0.13508511  0.08599022  0.57979540
   0.13235045  0.08406882  0.42438233
   0.86790244  0.91925025  0.57747511
   0.13543347  0.91558794  0.57317428
   0.88119572  0.07787415  0.41695267
   0.86444747  0.08949078  0.57273551
   0.12961333  0.92582694  0.42256508
   0.41622450  0.87013596  0.91659298
   0.57896069  0.13687827  0.08693318
   0.42302908  0.13508727  0.08293522
   0.57830270  0.86330053  0.91534882
   0.57460365  0.13727604  0.91578707
   0.40102866  0.89703856  0.07924699
   0.57030642  0.86404131  0.09664258
   0.42144196  0.13131178  0.92542378
   0.91898223  0.42124460  0.87141344
   0.08500311  0.57921021  0.13570456
   0.08182612  0.42352040  0.13238768
   0.91858452  0.57666625  0.86740547
   0.91616490  0.57582331  0.13670958
   0.07674945  0.41489912  0.88259824
   0.08739120  0.57169930  0.86437145
   0.92453118  0.42194613  0.13189255
   0.91869919  0.86902198  0.57773322
   0.08262808  0.13522108  0.42405102
   0.08545598  0.13733366  0.58008880
   0.91750206  0.86775367  0.42502812
   0.92441864  0.13475907  0.42257720
   0.08698542  0.86311381  0.56972045
   0.07248006  0.88356518  0.41530555
   0.91607602  0.13888427  0.57588910
   0.88103135  0.41582866  0.07582950
   0.13596882  0.57567832  0.91621004
   0.13347766  0.42188014  0.92520992
   0.86421026  0.57341492  0.08803143
   0.13565557  0.57994274  0.08585810
   0.86617925  0.42352505  0.91947162
   0.86896612  0.57798609  0.91835335
   0.13209741  0.42363025  0.08223676
   0.42029981  0.92546312  0.14152451
   0.57195452  0.08745754  0.86447364
   0.41523096  0.07414134  0.88279260
   0.57473624  0.91729078  0.14393488
   0.57790658  0.91587157  0.86661642
   0.42211851  0.08248923  0.13104660
   0.57775693  0.08679617  0.13785366
   0.42295157  0.91645675  0.86238037
   0.82285619  0.90685132  0.37183738
   0.17891462  0.09571167  0.63314153
   0.17478575  0.09250229  0.36956345
   0.82249181  0.90638816  0.62864369
   0.17950371  0.90276818  0.62541267
   0.83698324  0.08785097  0.36324836
   0.81858239  0.10051433  0.62407475
   0.17844533  0.90707096  0.37697995
   0.36384228  0.82550806  0.90361674
   0.63282582  0.18017982  0.09749379
   0.36858184  0.17782883  0.09333992
   0.62985138  0.81865251  0.90196225
   0.62729476  0.18130139  0.90335074
   0.34690977  0.85283077  0.08960006
   0.62102020  0.81749073  0.10782632
   0.37249520  0.17843964  0.90962053
   0.90659324  0.36915475  0.82588256
   0.09633396  0.63113323  0.18122754
   0.09151327  0.36874372  0.17514580
   0.90599543  0.62780119  0.82129254
   0.90411910  0.62853717  0.18096839
   0.08728730  0.36062627  0.83868023
   0.09937691  0.62215482  0.81727826
   0.90915917  0.37280089  0.17897994
   0.90663056  0.82317244  0.62903612
   0.09235489  0.17738592  0.36895401
   0.09672385  0.18078478  0.63369513
   0.90481947  0.82137763  0.37411027
   0.90876919  0.18163003  0.37330119
   0.09923493  0.81593557  0.61994037
   0.08433098  0.83659678  0.36396999
   0.90392455  0.18228230  0.62921099
   0.83683591  0.36177198  0.08651863
   0.17984382  0.62860101  0.90308421
   0.18076400  0.37303867  0.90950148
   0.81820728  0.62473137  0.10040245
   0.18028462  0.63243232  0.09863576
   0.81954010  0.37317167  0.90528440
   0.82383390  0.62990819  0.90568262
   0.17491989  0.36886600  0.09194616
   0.37978760  0.90064603  0.19247081
   0.62314344  0.09901167  0.81852031
   0.36135859  0.08415693  0.83872975
   0.62871221  0.90567879  0.18641383
   0.62966907  0.90541449  0.82124935
   0.36698995  0.09049048  0.17325481
   0.63084897  0.09727367  0.18185278
   0.37458084  0.90205394  0.81401458
   0.00091581  0.00340815  0.50837841
   0.51061526  0.00361898  0.00288179
   0.00151587  0.50783486  0.00187256
   0.49100642  0.73068368  0.04467230
 
 position of ions in cartesian coordinates  (Angst):
  18.59988000 18.50798000  6.95765000
   6.97200000 18.41686000 18.71569000
  18.65844000  6.86615000 18.62490000
  16.41028000  0.05421000  9.54065000
   2.61055000  0.07474000  9.56830000
   9.55817000  2.57548000  0.06362000
   0.01041000  9.43085000 16.45166000
   0.03860000  9.48530000  2.63194000
  -0.01493000 16.29787000  9.52942000
   0.04663000  2.66082000  9.57799000
  16.40528000  9.46321000  0.03040000
   2.63343000  9.49773000  0.05693000
   9.53191000  0.05235000  2.64224000
   9.50662000 18.80620000 16.49549000
   9.41621000 15.78816000  0.06462000
  16.89001000 13.72259000  5.15473000
   2.06352000  5.07340000 13.99009000
   1.97302000  5.00504000  5.03958000
  16.90716000 13.74019000 13.84551000
   2.11292000 13.61765000 13.73235000
  17.05266000  5.04287000  5.06821000
  16.85903000  5.12435000 13.86309000
   2.03527000 13.77876000  5.18172000
   5.12737000 16.70387000 13.70285000
  13.94318000  2.04788000  5.14809000
   5.01653000  1.94510000  5.03520000
  13.83574000 16.77186000 13.81607000
  13.76154000  2.12277000 13.78473000
   5.07416000 16.84281000  5.27310000
  13.80818000 16.74445000  5.23649000
   5.08782000  1.99967000 13.99174000
  13.77934000  5.11723000 16.88919000
   5.12315000 13.84732000  2.17223000
   5.00998000  4.98627000  1.97521000
  13.82739000 13.71658000 16.86751000
  13.72546000 13.66236000  2.22004000
   5.06434000  5.00161000 17.09240000
   5.12728000 13.71584000 16.81467000
  13.95195000  5.06007000  2.06498000
   7.83373000 12.86107000  0.32806000
   7.09535000 11.87936000 17.99789000
   6.07136000 13.02930000 18.92952000
   6.70564000 11.53532000  0.73766000
  15.97261000 14.14748000  4.74912000
   2.94615000  4.61993000 14.43943000
   2.85369000  4.55100000  4.58694000
  16.00199000 14.16864000 14.27457000
   3.00328000 14.06900000 14.16860000
  16.14331000  4.61486000  4.64809000
  15.95192000  4.69511000 14.28657000
   2.94117000 14.22265000  4.77055000
   4.70152000 15.80787000 14.15211000
  14.39498000  2.92838000  4.69241000
   4.56611000  2.82944000  4.58556000
  14.27494000 15.87683000 14.25439000
  14.20758000  3.00665000 14.23935000
   4.65374000 15.94424000  4.82357000
  14.24243000 15.84799000  4.79616000
   4.64869000  2.89064000 14.43943000
  14.22016000  4.69217000 15.98842000
   4.67685000 14.26144000  3.07534000
   4.56192000  4.54083000  2.86265000
  14.27382000 14.15296000 15.97513000
  14.19483000 14.11144000  3.09468000
   4.63534000  4.58114000 16.18354000
   4.69683000 14.12689000 15.90313000
  14.40047000  4.62406000  2.95688000
  16.03402000 15.92012000  6.48932000
   2.92570000  2.91006000 12.64642000
   2.83659000  2.83714000  6.37664000
  16.04916000 15.93899000 12.53437000
   2.95503000 15.83021000 12.41623000
  16.20137000  2.86635000  6.39791000
  15.99110000  2.97781000 12.50490000
   2.83179000 16.02881000  6.47486000
   6.40542000 15.91505000 15.94750000
  12.60243000  2.92048000  2.96817000
   6.34313000  2.82184000  2.84131000
  12.53136000 15.90599000 16.01433000
  12.45379000  2.96113000 16.00558000
   6.33650000 16.10385000  3.02791000
  12.45010000 15.87866000  3.10575000
   6.35778000  2.80471000 16.24540000
  16.01271000  6.40284000 16.08180000
   2.93935000 12.49188000  2.99575000
   2.83077000  6.31602000  2.84469000
  16.05451000 12.43183000 16.05111000
  15.98858000 12.39323000  3.00138000
   2.86719000  6.31757000 16.24463000
   2.95724000 12.36755000 15.98011000
  16.20523000  6.32396000  2.85831000
  15.40406000 15.28754000  5.33402000
   3.52130000  3.48435000 13.85339000
   3.42630000  3.40859000  5.16330000
  15.42479000 15.31256000 13.69499000
   3.56924000 15.21115000 13.58495000
  15.56146000  3.48423000  5.23644000
  15.36572000  3.57099000 13.68684000
   3.49628000 15.36618000  5.35788000
   5.26222000 15.26721000 15.31253000
  13.81022000  3.50114000  3.55356000
   5.13692000  3.39912000  3.43728000
  13.70008000 15.29978000 15.39657000
  13.63511000  3.56494000 15.39152000
   5.22889000 15.40351000  3.66976000
  13.63787000 15.26092000  3.67607000
   5.20380000  3.43772000 15.60477000
  15.37790000  5.25378000 15.43687000
   3.53792000 13.66409000  3.63094000
   3.42122000  5.11615000  3.43689000
  15.42641000 13.59097000 15.41834000
  15.36652000 13.55944000  3.62640000
   3.50028000  5.16414000 15.60543000
   3.56751000 13.52787000 15.33237000
  15.56595000  5.17721000  3.50179000
   6.90303000 12.32030000 18.98265000
  16.44872000 17.30762000  8.04478000
   2.55543000  1.62020000 11.00724000
   2.50519000  1.58355000  8.05677000
  16.44665000 17.30256000 10.96319000
   2.55246000 17.23362000 10.88154000
  16.71026000  1.46694000  7.91572000
  16.39081000  1.68606000 10.87321000
   2.44350000 17.42585000  8.02227000
   7.87578000 16.37927000 17.40124000
  10.97987000  2.57639000  1.65040000
   8.02205000  2.54267000  1.57450000
  10.95035000 16.25062000 17.37762000
  10.88862000  2.58648000 17.38594000
   7.59590000 16.88296000  1.50448000
  10.80715000 16.26199000  1.83473000
   7.98325000  2.47426000 17.56889000
  17.41833000  7.93077000 16.54352000
   1.60429000 10.90145000  2.57631000
   1.54587000  7.97128000  2.51334000
  17.40902000 10.85587000 16.46743000
  17.37071000 10.83771000  2.59539000
   1.44189000  7.81138000 16.75586000
   1.64212000 10.76238000 16.40983000
  17.53125000  7.94165000  2.50394000
  17.41080000 16.35724000 10.96809000
   1.56141000  2.54626000  8.05048000
   1.61341000  2.58651000 11.01281000
  17.38969000 16.33289000  8.06903000
  17.52944000  2.53756000  8.02250000
   1.63409000 16.24602000 10.81597000
   1.36030000 16.63044000  7.88445000
  17.36955000  2.61568000 10.93308000
  16.70675000  7.82634000  1.43960000
   2.56301000 10.83743000 17.39397000
   2.51745000  7.94290000 17.56483000
  16.38571000 10.79223000  1.67125000
   2.56563000 10.91508000  1.62999000
  16.41618000  7.97384000 17.45589000
  16.46726000 10.88087000 17.43466000
   2.49999000  7.97319000  1.56124000
   7.96048000 17.41812000  2.68680000
  10.83948000  1.64871000 16.41177000
   7.86654000  1.39815000 16.75955000
  10.89007000 17.26432000  2.73256000
  10.94273000 17.23988000 16.45245000
   8.00489000  1.55290000  2.48788000
  10.95709000  1.63398000  2.61711000
   8.00341000 17.25088000 16.37203000
  15.59444000 17.06856000  7.05922000
   3.38617000  1.80333000 12.02000000
   3.31062000  1.74210000  7.01605000
  15.58487000 17.06065000 11.93461000
   3.38804000 16.99251000 11.87327000
  15.87203000  1.65454000  6.89616000
  15.52013000  1.89369000 11.84787000
   3.37049000 17.07271000  7.15685000
   6.88279000 15.53931000 17.15489000
  12.00103000  3.39138000  1.85089000
   6.98863000  3.34712000  1.77203000
  11.92884000 15.41028000 17.12348000
  11.88774000  3.41502000 17.14984000
   6.56972000 16.05098000  1.70103000
  11.76957000 15.38592000  2.04705000
   7.05439000  3.36118000 17.26887000
  17.18440000  6.95027000 15.67913000
   1.81815000 11.87881000  3.44055000
   1.72982000  6.94049000  3.32509000
  17.17010000 11.81811000 15.59199000
  17.14114000 11.82995000  3.43563000
   1.64287000  6.78980000 15.92209000
   1.86938000 11.71183000 15.51578000
  17.23974000  7.01686000  3.39788000
  17.18187000 15.49449000 11.94206000
   1.74600000  3.33965000  7.00448000
   1.82609000  3.40445000 12.03051000
  17.15018000 15.45991000  7.10237000
  17.23255000  3.41954000  7.08701000
   1.86648000 15.35826000 11.76938000
   1.58618000 15.74631000  6.90986000
  17.13799000  3.43262000 11.94538000
  15.86892000  6.80900000  1.64253000
   3.39480000 11.83342000 17.14478000
   3.41516000  7.02363000 17.26661000
  15.51235000 11.75807000  1.90611000
   3.41146000 11.90300000  1.87257000
  15.53221000  7.02612000 17.18655000
  15.61067000 11.85803000 17.19411000
   3.31283000  6.94253000  1.74557000
   7.19176000 16.95121000  3.65400000
  11.81083000  1.86602000 15.53936000
   6.84497000  1.58651000 15.92303000
  11.91364000 17.04591000  3.53901000
  11.92521000 17.04293000 15.59117000
   6.95862000  1.70362000  3.28919000
  11.96362000  1.83131000  3.45242000
   7.08653000 16.97966000 15.45382000
   0.01206000  0.06574000  9.65141000
   9.68584000  0.06812000  0.05471000
   0.02283000  9.55771000  0.03555000
   9.30499000 13.75197000  0.84809000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   91219

 maximum and minimum number of plane-waves per node :      9127     9115

 maximum number of plane-waves:     91219
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   34   IZMAX=   35
   IXMIN=  -35   IYMIN=  -34   IZMIN=    0

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

 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   191820. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      42024. kBytes
   fftplans  :      14502. kBytes
   grid      :      55413. kBytes
   one-center:        342. kBytes
   wavefun   :      49539. kBytes
 
     INWAV:  cpu time    5.3930: real time    5.3987
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 69   NGZ = 71
  (NGX  =288   NGY  =280   NGZ  =288)
  gives a total of 347829 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    0.0133: real time    0.0133


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


    POTLOK:  cpu time    0.8032: real time    0.8033
    SETDIJ:  cpu time    0.0377: real time    0.0379
    TRIAL :  cpu time    9.8808: real time    9.8964
    CORREC:  cpu time    3.3836: real time    3.3843
    CHARGE:  cpu time    0.8386: real time    0.8388
    --------------------------------------------
      LOOP:  cpu time   14.9591: real time   14.9761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1589914E+04  (-0.7170444E-03)
 number of electron     881.9999995 magnetization       2.0000000
 augmentation part       43.6860025 magnetization       0.3677505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.82564577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73364162
  PAW double counting   =     84854.22810946   -84696.98575855
  entropy T*S    EENTRO =        -0.00328402
  eigenvalues    EBANDS =    -10404.64554400
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91427257 eV

  energy without entropy =    -1589.91098855  energy(sigma->0) =    -1589.91263056


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




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


    POTLOK:  cpu time    0.7972: real time    0.7975
    SETDIJ:  cpu time    0.0376: real time    0.0376
    TRIAL :  cpu time    9.8575: real time    9.8596
    CORREC:  cpu time    3.4205: real time    3.4213
    CHARGE:  cpu time    0.8455: real time    0.8457
    --------------------------------------------
      LOOP:  cpu time   14.9593: real time   14.9630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5656164E-03  (-0.4821769E-04)
 number of electron     881.9999995 magnetization       2.0000000
 augmentation part       43.6856974 magnetization       0.3680411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.82087196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.74070639
  PAW double counting   =     84854.17753986   -84696.93977548
  entropy T*S    EENTRO =        -0.00328637
  eigenvalues    EBANDS =    -10404.65332101
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91483819 eV

  energy without entropy =    -1589.91155182  energy(sigma->0) =    -1589.91319500


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




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


    POTLOK:  cpu time    0.7966: real time    0.7970
    SETDIJ:  cpu time    0.0377: real time    0.0377
    TRIAL :  cpu time    9.8742: real time    9.8764
    CORREC:  cpu time    3.3981: real time    3.3990
    CHARGE:  cpu time    0.8317: real time    0.8319
    --------------------------------------------
      LOOP:  cpu time   14.9394: real time   14.9430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4880596E-04  (-0.3954977E-04)
 number of electron     881.9999995 magnetization       2.0000000
 augmentation part       43.6858250 magnetization       0.3678977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.83353490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73899293
  PAW double counting   =     84854.19433443   -84696.95547810
  entropy T*S    EENTRO =        -0.00332751
  eigenvalues    EBANDS =    -10404.64008301
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91488699 eV

  energy without entropy =    -1589.91155948  energy(sigma->0) =    -1589.91322324


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8006: real time    0.8006
    SETDIJ:  cpu time    0.0377: real time    0.0377
    TRIAL :  cpu time    9.8543: real time    9.8565
    CORREC:  cpu time    3.3958: real time    3.3985
    CHARGE:  cpu time    0.8319: real time    0.8321
    --------------------------------------------
      LOOP:  cpu time   14.9213: real time   14.9265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4187132E-04  (-0.1828599E-04)
 number of electron     881.9999995 magnetization       2.0000000
 augmentation part       43.6856390 magnetization       0.3680682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.86889778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73972039
  PAW double counting   =     84854.20390273   -84696.96557795
  entropy T*S    EENTRO =        -0.00334490
  eigenvalues    EBANDS =    -10404.60491678
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91492887 eV

  energy without entropy =    -1589.91158397  energy(sigma->0) =    -1589.91325642


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7973: real time    0.7976
    SETDIJ:  cpu time    0.0377: real time    0.0377
    TRIAL :  cpu time    9.8780: real time    9.8802
    CORREC:  cpu time    3.4051: real time    3.4061
    CHARGE:  cpu time    0.8343: real time    0.8345
    --------------------------------------------
      LOOP:  cpu time   14.9532: real time   14.9568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1697720E-04  (-0.1954681E-05)
 number of electron     881.9999995 magnetization       2.0000000
 augmentation part       43.6856913 magnetization       0.3680149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.89082456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73868523
  PAW double counting   =     84854.22181650   -84696.98285065
  entropy T*S    EENTRO =        -0.00335201
  eigenvalues    EBANDS =    -10404.58259550
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91494584 eV

  energy without entropy =    -1589.91159383  energy(sigma->0) =    -1589.91326984


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7979: real time    0.7982
    SETDIJ:  cpu time    0.0374: real time    0.0374
    TRIAL :  cpu time    9.8806: real time    9.8830
    CORREC:  cpu time    3.3939: real time    3.3948
    CHARGE:  cpu time    0.8325: real time    0.8324
    --------------------------------------------
      LOOP:  cpu time   14.9431: real time   14.9466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2038629E-05  (-0.3483942E-05)
 number of electron     881.9999995 magnetization       2.0000000
 augmentation part       43.6856213 magnetization       0.3680762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.89428536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73897542
  PAW double counting   =     84854.22361912   -84696.98485169
  entropy T*S    EENTRO =        -0.00337245
  eigenvalues    EBANDS =    -10404.57922139
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91494788 eV

  energy without entropy =    -1589.91157543  energy(sigma->0) =    -1589.91326166


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.7970: real time    0.7974
    SETDIJ:  cpu time    0.0376: real time    0.0376
    TRIAL :  cpu time    9.8944: real time    9.8965
    CORREC:  cpu time    3.4081: real time    3.4090
    CHARGE:  cpu time    0.8223: real time    0.8225
    --------------------------------------------
      LOOP:  cpu time   14.9602: real time   14.9637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3485904E-05  (-0.2370819E-05)
 number of electron     881.9999995 magnetization       2.0000000
 augmentation part       43.6856591 magnetization       0.3680336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.90587638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73856513
  PAW double counting   =     84854.24643774   -84697.00743741
  entropy T*S    EENTRO =        -0.00339127
  eigenvalues    EBANDS =    -10404.56743603
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91495137 eV

  energy without entropy =    -1589.91156010  energy(sigma->0) =    -1589.91325573


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.7980: real time    0.7985
    SETDIJ:  cpu time    0.0376: real time    0.0376
    TRIAL :  cpu time    9.8828: real time    9.8850
    CORREC:  cpu time    3.3963: real time    3.3972
    CHARGE:  cpu time    0.8359: real time    0.8362
    --------------------------------------------
      LOOP:  cpu time   14.9517: real time   14.9554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2961475E-05  (-0.9958062E-06)
 number of electron     881.9999995 magnetization       2.0000000
 augmentation part       43.6856961 magnetization       0.3679930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.91348807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73875762
  PAW double counting   =     84854.26122041   -84697.02237589
  entropy T*S    EENTRO =        -0.00340433
  eigenvalues    EBANDS =    -10404.55984516
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91495433 eV

  energy without entropy =    -1589.91155000  energy(sigma->0) =    -1589.91325216


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.7991: real time    0.7994
    SETDIJ:  cpu time    0.0376: real time    0.0376
    TRIAL :  cpu time    9.8591: real time    9.8612
    CORREC:  cpu time    3.3965: real time    3.3971
    CHARGE:  cpu time    0.8353: real time    0.8355
    --------------------------------------------
      LOOP:  cpu time   14.9286: real time   14.9318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013817E-05  (-0.3259425E-05)
 number of electron     881.9999995 magnetization       1.9999999
 augmentation part       43.6856959 magnetization       0.3679744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.91306061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73895066
  PAW double counting   =     84854.27347674   -84697.03477848
  entropy T*S    EENTRO =        -0.00345604
  eigenvalues    EBANDS =    -10404.56030734
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91495534 eV

  energy without entropy =    -1589.91149930  energy(sigma->0) =    -1589.91322732


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




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.7988: real time    0.7992
    SETDIJ:  cpu time    0.0376: real time    0.0376
    TRIAL :  cpu time    9.8694: real time    9.8718
    CORREC:  cpu time    3.3998: real time    3.4007
    CHARGE:  cpu time    0.8275: real time    0.8278
    --------------------------------------------
      LOOP:  cpu time   14.9341: real time   14.9379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3645626E-05  (-0.1471206E-05)
 number of electron     881.9999995 magnetization       1.9999999
 augmentation part       43.6856465 magnetization       0.3680146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.91167461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73889732
  PAW double counting   =     84854.33291668   -84697.09426418
  entropy T*S    EENTRO =        -0.00347733
  eigenvalues    EBANDS =    -10404.56154620
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91495899 eV

  energy without entropy =    -1589.91148166  energy(sigma->0) =    -1589.91322032


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




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.7977: real time    0.7982
    SETDIJ:  cpu time    0.0377: real time    0.0377
    TRIAL :  cpu time    9.8726: real time    9.8747
    CORREC:  cpu time    3.4010: real time    3.4019
    CHARGE:  cpu time    0.8267: real time    0.8268
    --------------------------------------------
      LOOP:  cpu time   14.9368: real time   14.9402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1462948E-05  (-0.1746100E-05)
 number of electron     881.9999995 magnetization       1.9999999
 augmentation part       43.6855836 magnetization       0.3680629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.91175514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73860470
  PAW double counting   =     84854.36047855   -84697.12166546
  entropy T*S    EENTRO =        -0.00351223
  eigenvalues    EBANDS =    -10404.56131380
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91496045 eV

  energy without entropy =    -1589.91144822  energy(sigma->0) =    -1589.91320434


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




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.7988: real time    0.7990
    SETDIJ:  cpu time    0.0378: real time    0.0378
    TRIAL :  cpu time    9.8791: real time    9.8813
    CORREC:  cpu time    3.4025: real time    3.4031
    CHARGE:  cpu time    0.8303: real time    0.8305
    --------------------------------------------
      LOOP:  cpu time   14.9493: real time   14.9526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1782406E-05  (-0.3215174E-05)
 number of electron     881.9999995 magnetization       1.9999998
 augmentation part       43.6855731 magnetization       0.3680489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.91381706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73825691
  PAW double counting   =     84854.39969613   -84697.16068163
  entropy T*S    EENTRO =        -0.00357894
  eigenvalues    EBANDS =    -10404.55907239
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91496223 eV

  energy without entropy =    -1589.91138329  energy(sigma->0) =    -1589.91317276


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




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.7998: real time    0.8001
    SETDIJ:  cpu time    0.0380: real time    0.0380
    TRIAL :  cpu time    9.8808: real time    9.8831
    CORREC:  cpu time    3.4051: real time    3.4060
    CHARGE:  cpu time    0.8301: real time    0.8303
    --------------------------------------------
      LOOP:  cpu time   14.9546: real time   14.9583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4383437E-05  (-0.7612584E-06)
 number of electron     881.9999995 magnetization       1.9999998
 augmentation part       43.6856006 magnetization       0.3680176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.91724698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73820905
  PAW double counting   =     84854.46578365   -84697.22677980
  entropy T*S    EENTRO =        -0.00359183
  eigenvalues    EBANDS =    -10404.55552164
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91496662 eV

  energy without entropy =    -1589.91137479  energy(sigma->0) =    -1589.91317070


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.7988: real time    0.7991
    SETDIJ:  cpu time    0.0378: real time    0.0378
    TRIAL :  cpu time    9.8659: real time    9.8681
    CORREC:  cpu time    3.4472: real time    3.4482
    CHARGE:  cpu time    0.8340: real time    0.8342
    --------------------------------------------
      LOOP:  cpu time   14.9846: real time   14.9883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8540446E-06  (-0.8318968E-06)
 number of electron     881.9999995 magnetization       1.9999998
 augmentation part       43.6856122 magnetization       0.3680035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       561.32897391
  Ewald energy   TEWEN  =     50275.05262930
  -Hartree energ DENC   =    -86845.91767818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2673.73836730
  PAW double counting   =     84854.47602610   -84697.23712994
  entropy T*S    EENTRO =        -0.00361113
  eigenvalues    EBANDS =    -10404.55512895
  atomic energy  EATOM  =     41993.20256482
  ---------------------------------------------------
  free energy    TOTEN  =     -1589.91496747 eV

  energy without entropy =    -1589.91135634  energy(sigma->0) =    -1589.91316191


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


  average scaling for gradient   0.5490


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0698  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9425       2 -53.1375       3 -53.9591       4 -44.3268       5 -44.1047
       6 -43.8348       7 -44.3227       8 -44.1171       9 -44.2502      10 -44.2044
      11 -44.3221      12 -44.1511      13 -43.7980      14 -44.0658      15 -43.7126
      16 -40.1647      17 -40.0989      18 -40.0973      19 -40.1256      20 -40.0046
      21 -40.1607      22 -40.0920      23 -40.0814      24 -40.0014      25 -40.0941
      26 -40.0815      27 -40.0513      28 -39.9983      29 -40.0616      30 -40.1095
      31 -40.0700      32 -40.0499      33 -40.0089      34 -40.0588      35 -40.0276
      36 -40.0157      37 -40.1078      38 -40.0086      39 -40.0791      40 -39.1354
      41 -39.1492      42 -39.0591      43 -39.1300      44 -57.1509      45 -57.0482
      46 -57.0393      47 -57.1747      48 -56.9792      49 -57.0976      50 -57.0479
      51 -57.0186      52 -56.9418      53 -57.0636      54 -57.0386      55 -57.0357
      56 -56.9879      57 -56.9957      58 -57.0808      59 -57.0400      60 -57.0175
      61 -56.9674      62 -57.0154      63 -57.0529      64 -57.0373      65 -57.0603
      66 -56.9605      67 -57.0483      68 -58.6774      69 -58.2484      70 -58.4110
      71 -58.3207      72 -58.2491      73 -58.5831      74 -58.2753      75 -58.5459
      76 -58.4284      77 -58.1293      78 -58.2675      79 -58.2737      80 -58.1692
      81 -58.2092      82 -58.1875      83 -58.4147      84 -58.6423      85 -58.2308
      86 -58.4012      87 -58.2908      88 -58.3087      89 -58.5648      90 -58.2379
      91 -58.5619      92 -57.5226      93 -57.4147      94 -57.4483      95 -57.4726
      96 -57.3413      97 -57.4953      98 -57.3990      99 -57.4113     100 -57.3795
     101 -57.4105     102 -57.4175     103 -57.5067     104 -57.3867     105 -57.3408
     106 -57.4511     107 -57.4462     108 -57.4614     109 -57.3662     110 -57.4339
     111 -57.4577     112 -57.4683     113 -57.4686     114 -57.3411     115 -57.4848
     116 -55.5847     117 -73.6903     118 -73.2108     119 -73.3538     120 -73.2947
     121 -73.2446     122 -73.5392     123 -73.2615     124 -73.5361     125 -73.4647
     126 -73.0396     127 -73.1659     128 -73.2382     129 -73.0880     130 -72.9630
     131 -73.1757     132 -73.3288     133 -73.6528     134 -73.2030     135 -73.3514
     136 -73.2537     137 -73.2705     138 -73.5252     139 -73.2343     140 -73.5313
     141 -73.2808     142 -73.3629     143 -73.2184     144 -73.6819     145 -73.5549
     146 -73.2532     147 -73.4992     148 -73.2515     149 -73.5171     150 -73.2227
     151 -73.5367     152 -73.2897     153 -73.2047     154 -73.6563     155 -73.2582
     156 -73.3531     157 -73.0944     158 -73.1025     159 -73.3199     160 -73.0855
     161 -73.1661     162 -73.1563     163 -73.0328     164 -73.4104     165 -72.5241
     166 -72.0813     167 -72.2277     168 -72.1571     169 -72.0981     170 -72.4318
     171 -72.1207     172 -72.3876     173 -72.2616     174 -71.9460     175 -72.0588
     176 -72.0762     177 -71.9936     178 -72.0149     179 -71.9951     180 -72.2218
     181 -72.4987     182 -72.0745     183 -72.2247     184 -72.1303     185 -72.1493
     186 -72.4167     187 -72.0882     188 -72.3938     189 -72.1668     190 -72.2251
     191 -72.0826     192 -72.5332     193 -72.4124     194 -72.1152     195 -72.4048
     196 -72.1152     197 -72.4073     198 -72.0801     199 -72.3937     200 -72.1458
     201 -72.0678     202 -72.4888     203 -72.1211     204 -72.2219     205 -72.0164
     206 -71.9985     207 -72.2422     208 -72.0166     209 -72.0988     210 -72.0739
     211 -71.9465     212 -72.2649     213 -99.5084     214 -98.8454     215 -99.5164
     216 -78.6197
 
 
 
 E-fermi :  -3.8012     XC(G=0):  -3.8769     alpha+bet : -2.8950


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1545      1.00000
      2     -28.1441      1.00000
      3     -28.1403      1.00000
      4     -28.1291      1.00000
      5     -28.1219      1.00000
      6     -28.1029      1.00000
      7     -27.3526      1.00000
      8     -27.3356      1.00000
      9     -27.2936      1.00000
     10     -26.7312      1.00000
     11     -26.6788      1.00000
     12     -26.5939      1.00000
     13     -26.5912      1.00000
     14     -26.5811      1.00000
     15     -26.5772      1.00000
     16     -26.4568      1.00000
     17     -26.4221      1.00000
     18     -26.4144      1.00000
     19     -26.3891      1.00000
     20     -26.3545      1.00000
     21     -26.3238      1.00000
     22     -26.3084      1.00000
     23     -26.3046      1.00000
     24     -26.2915      1.00000
     25     -26.2690      1.00000
     26     -26.2582      1.00000
     27     -26.2539      1.00000
     28     -26.2525      1.00000
     29     -26.2508      1.00000
     30     -26.2085      1.00000
     31     -26.1457      1.00000
     32     -26.1337      1.00000
     33     -26.1039      1.00000
     34     -21.7454      1.00000
     35     -21.6985      1.00000
     36     -21.5938      1.00000
     37     -21.5845      1.00000
     38     -21.5776      1.00000
     39     -21.5729      1.00000
     40     -21.4784      1.00000
     41     -21.3945      1.00000
     42     -21.3878      1.00000
     43     -21.3866      1.00000
     44     -21.3812      1.00000
     45     -21.3571      1.00000
     46     -21.3281      1.00000
     47     -21.3228      1.00000
     48     -21.3204      1.00000
     49     -21.3153      1.00000
     50     -21.2844      1.00000
     51     -21.2631      1.00000
     52     -21.2556      1.00000
     53     -21.2396      1.00000
     54     -21.2232      1.00000
     55     -21.1890      1.00000
     56     -21.1325      1.00000
     57     -21.1214      1.00000
     58     -21.1127      1.00000
     59     -20.3827      1.00000
     60     -20.3497      1.00000
     61     -20.3225      1.00000
     62     -20.3020      1.00000
     63     -20.2860      1.00000
     64     -20.2629      1.00000
     65     -20.2598      1.00000
     66     -20.2215      1.00000
     67     -19.9770      1.00000
     68     -19.8756      1.00000
     69     -19.8715      1.00000
     70     -19.8288      1.00000
     71     -19.8161      1.00000
     72     -19.7572      1.00000
     73     -19.7352      1.00000
     74     -19.7070      1.00000
     75     -19.6591      1.00000
     76     -19.6442      1.00000
     77     -19.6189      1.00000
     78     -19.5970      1.00000
     79     -19.5870      1.00000
     80     -19.5754      1.00000
     81     -19.5399      1.00000
     82     -19.5298      1.00000
     83     -19.3214      1.00000
     84     -19.2278      1.00000
     85     -18.9471      1.00000
     86     -18.9321      1.00000
     87     -18.8985      1.00000
     88     -18.8915      1.00000
     89     -18.8555      1.00000
     90     -18.8458      1.00000
     91     -18.8307      1.00000
     92     -18.8007      1.00000
     93     -18.5508      1.00000
     94     -17.1285      1.00000
     95     -17.1023      1.00000
     96     -17.0717      1.00000
     97     -17.0613      1.00000
     98     -17.0457      1.00000
     99     -17.0344      1.00000
    100     -17.0288      1.00000
    101     -17.0241      1.00000
    102     -17.0147      1.00000
    103     -17.0131      1.00000
    104     -17.0049      1.00000
    105     -16.9870      1.00000
    106     -16.9697      1.00000
    107     -16.9509      1.00000
    108     -16.9453      1.00000
    109     -16.9399      1.00000
    110     -14.7455      1.00000
    111     -14.7279      1.00000
    112     -14.7034      1.00000
    113     -14.6887      1.00000
    114     -14.6802      1.00000
    115     -14.6695      1.00000
    116     -14.6615      1.00000
    117     -14.6445      1.00000
    118     -14.6340      1.00000
    119     -14.6191      1.00000
    120     -14.6130      1.00000
    121     -14.5950      1.00000
    122     -14.5893      1.00000
    123     -14.5843      1.00000
    124     -14.5686      1.00000
    125     -14.5443      1.00000
    126     -14.5061      1.00000
    127     -14.3633      1.00000
    128     -14.3306      1.00000
    129     -14.3012      1.00000
    130     -14.2795      1.00000
    131     -14.2499      1.00000
    132     -14.2363      1.00000
    133     -14.2135      1.00000
    134     -14.1802      1.00000
    135     -14.1542      1.00000
    136     -14.0753      1.00000
    137     -14.0565      1.00000
    138     -14.0118      1.00000
    139     -13.9694      1.00000
    140     -13.9495      1.00000
    141     -13.9013      1.00000
    142     -13.8742      1.00000
    143     -13.7817      1.00000
    144     -13.7449      1.00000
    145     -13.7016      1.00000
    146     -13.6869      1.00000
    147     -13.6673      1.00000
    148     -13.6519      1.00000
    149     -13.6368      1.00000
    150     -13.6220      1.00000
    151     -13.6151      1.00000
    152     -13.6035      1.00000
    153     -13.5987      1.00000
    154     -13.5770      1.00000
    155     -13.5553      1.00000
    156     -13.5399      1.00000
    157     -13.5264      1.00000
    158     -13.5129      1.00000
    159     -12.6333      1.00000
    160     -12.6018      1.00000
    161     -12.5587      1.00000
    162     -12.5466      1.00000
    163     -12.5423      1.00000
    164     -12.5051      1.00000
    165     -12.4952      1.00000
    166     -12.4787      1.00000
    167     -12.4636      1.00000
    168     -12.4558      1.00000
    169     -12.4445      1.00000
    170     -12.4371      1.00000
    171     -12.4221      1.00000
    172     -12.4082      1.00000
    173     -12.3871      1.00000
    174     -12.3574      1.00000
    175     -11.7373      1.00000
    176     -11.6153      1.00000
    177     -11.5886      1.00000
    178     -11.5660      1.00000
    179     -11.5035      1.00000
    180     -11.4669      1.00000
    181     -11.4414      1.00000
    182     -11.3927      1.00000
    183     -10.8467      1.00000
    184     -10.7575      1.00000
    185     -10.6838      1.00000
    186     -10.6668      1.00000
    187     -10.6442      1.00000
    188     -10.6316      1.00000
    189     -10.5996      1.00000
    190     -10.5514      1.00000
    191     -10.5428      1.00000
    192     -10.5057      1.00000
    193     -10.4951      1.00000
    194     -10.4745      1.00000
    195     -10.4534      1.00000
    196     -10.4141      1.00000
    197     -10.4074      1.00000
    198     -10.3361      1.00000
    199     -10.3109      1.00000
    200     -10.2775      1.00000
    201     -10.2567      1.00000
    202     -10.2110      1.00000
    203     -10.2052      1.00000
    204     -10.1511      1.00000
    205     -10.1436      1.00000
    206     -10.1074      1.00000
    207     -10.0400      1.00000
    208     -10.0355      1.00000
    209     -10.0242      1.00000
    210     -10.0199      1.00000
    211     -10.0041      1.00000
    212      -9.9921      1.00000
    213      -9.9838      1.00000
    214      -9.9701      1.00000
    215      -9.9445      1.00000
    216      -9.9292      1.00000
    217      -9.9178      1.00000
    218      -9.9040      1.00000
    219      -9.8985      1.00000
    220      -9.8819      1.00000
    221      -9.8690      1.00000
    222      -9.8598      1.00000
    223      -9.8532      1.00000
    224      -9.8382      1.00000
    225      -9.8247      1.00000
    226      -9.8175      1.00000
    227      -9.8151      1.00000
    228      -9.7878      1.00000
    229      -9.7826      1.00000
    230      -9.7460      1.00000
    231      -9.7240      1.00000
    232      -9.6938      1.00000
    233      -9.6676      1.00000
    234      -9.6504      1.00000
    235      -9.4639      1.00000
    236      -9.4162      1.00000
    237      -9.3449      1.00000
    238      -9.3376      1.00000
    239      -9.3021      1.00000
    240      -9.2863      1.00000
    241      -9.2701      1.00000
    242      -9.2618      1.00000
    243      -9.2499      1.00000
    244      -9.2313      1.00000
    245      -9.2069      1.00000
    246      -9.1930      1.00000
    247      -9.1499      1.00000
    248      -8.6627      1.00000
    249      -8.6236      1.00000
    250      -8.5993      1.00000
    251      -8.5665      1.00000
    252      -8.5217      1.00000
    253      -8.4735      1.00000
    254      -8.4149      1.00000
    255      -8.3572      1.00000
    256      -8.2828      1.00000
    257      -8.2568      1.00000
    258      -8.2440      1.00000
    259      -8.1676      1.00000
    260      -8.0855      1.00000
    261      -8.0751      1.00000
    262      -8.0667      1.00000
    263      -8.0435      1.00000
    264      -8.0126      1.00000
    265      -7.9957      1.00000
    266      -7.9428      1.00000
    267      -7.9375      1.00000
    268      -7.9150      1.00000
    269      -7.9074      1.00000
    270      -7.8893      1.00000
    271      -7.8623      1.00000
    272      -7.8548      1.00000
    273      -7.8035      1.00000
    274      -7.7887      1.00000
    275      -7.7729      1.00000
    276      -7.7719      1.00000
    277      -7.7376      1.00000
    278      -7.7232      1.00000
    279      -7.7190      1.00000
    280      -7.6875      1.00000
    281      -7.6666      1.00000
    282      -7.6397      1.00000
    283      -7.6254      1.00000
    284      -7.4407      1.00000
    285      -7.3987      1.00000
    286      -7.3914      1.00000
    287      -7.3562      1.00000
    288      -7.3408      1.00000
    289      -7.3083      1.00000
    290      -7.1636      1.00000
    291      -7.1533      1.00000
    292      -7.1433      1.00000
    293      -7.1380      1.00000
    294      -7.1100      1.00000
    295      -7.0870      1.00000
    296      -7.0196      1.00000
    297      -7.0043      1.00000
    298      -6.9857      1.00000
    299      -6.9638      1.00000
    300      -6.9373      1.00000
    301      -6.9190      1.00000
    302      -6.9076      1.00000
    303      -6.8878      1.00000
    304      -6.8774      1.00000
    305      -6.8661      1.00000
    306      -6.8546      1.00000
    307      -6.8401      1.00000
    308      -6.8149      1.00000
    309      -6.8129      1.00000
    310      -6.8068      1.00000
    311      -6.7707      1.00000
    312      -6.7640      1.00000
    313      -6.7493      1.00000
    314      -6.7405      1.00000
    315      -6.7064      1.00000
    316      -6.6826      1.00000
    317      -6.6365      1.00000
    318      -6.6324      1.00000
    319      -6.6202      1.00000
    320      -6.6122      1.00000
    321      -6.5993      1.00000
    322      -6.5657      1.00000
    323      -6.5108      1.00000
    324      -6.4886      1.00000
    325      -6.4633      1.00000
    326      -6.4338      1.00000
    327      -6.3915      1.00000
    328      -6.3783      1.00000
    329      -6.3582      1.00000
    330      -6.3408      1.00000
    331      -6.3188      1.00000
    332      -6.3157      1.00000
    333      -6.2958      1.00000
    334      -6.2849      1.00000
    335      -6.2828      1.00000
    336      -6.2733      1.00000
    337      -6.2597      1.00000
    338      -6.2540      1.00000
    339      -6.2396      1.00000
    340      -6.2242      1.00000
    341      -6.2028      1.00000
    342      -6.1529      1.00000
    343      -6.1502      1.00000
    344      -6.1324      1.00000
    345      -6.1162      1.00000
    346      -6.0973      1.00000
    347      -6.0818      1.00000
    348      -6.0512      1.00000
    349      -6.0436      1.00000
    350      -6.0223      1.00000
    351      -6.0182      1.00000
    352      -6.0015      1.00000
    353      -5.9752      1.00000
    354      -5.9651      1.00000
    355      -5.9546      1.00000
    356      -5.9372      1.00000
    357      -5.9268      1.00000
    358      -5.9019      1.00000
    359      -5.8948      1.00000
    360      -5.8859      1.00000
    361      -5.8800      1.00000
    362      -5.8722      1.00000
    363      -5.8527      1.00000
    364      -5.8211      1.00000
    365      -5.8094      1.00000
    366      -5.7786      1.00000
    367      -5.7683      1.00000
    368      -5.7670      1.00000
    369      -5.7486      1.00000
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    489       1.0825      0.00000
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    492       1.1830      0.00000
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    560       3.6118      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1545      1.00000
      2     -28.1441      1.00000
      3     -28.1403      1.00000
      4     -28.1291      1.00000
      5     -28.1219      1.00000
      6     -28.1029      1.00000
      7     -27.3525      1.00000
      8     -27.3356      1.00000
      9     -27.2936      1.00000
     10     -26.7309      1.00000
     11     -26.6786      1.00000
     12     -26.5937      1.00000
     13     -26.5911      1.00000
     14     -26.5809      1.00000
     15     -26.5771      1.00000
     16     -26.4534      1.00000
     17     -26.4219      1.00000
     18     -26.4143      1.00000
     19     -26.3884      1.00000
     20     -26.3508      1.00000
     21     -26.3217      1.00000
     22     -26.3069      1.00000
     23     -26.3031      1.00000
     24     -26.2902      1.00000
     25     -26.2687      1.00000
     26     -26.2579      1.00000
     27     -26.2531      1.00000
     28     -26.2494      1.00000
     29     -26.2345      1.00000
     30     -26.1899      1.00000
     31     -26.1420      1.00000
     32     -26.1307      1.00000
     33     -26.1026      1.00000
     34     -21.7454      1.00000
     35     -21.6985      1.00000
     36     -21.5937      1.00000
     37     -21.5845      1.00000
     38     -21.5776      1.00000
     39     -21.5728      1.00000
     40     -21.4758      1.00000
     41     -21.3944      1.00000
     42     -21.3877      1.00000
     43     -21.3861      1.00000
     44     -21.3786      1.00000
     45     -21.3555      1.00000
     46     -21.3267      1.00000
     47     -21.3197      1.00000
     48     -21.3143      1.00000
     49     -21.3075      1.00000
     50     -21.2841      1.00000
     51     -21.2627      1.00000
     52     -21.2550      1.00000
     53     -21.2246      1.00000
     54     -21.2048      1.00000
     55     -21.1858      1.00000
     56     -21.1242      1.00000
     57     -21.1191      1.00000
     58     -20.3765      1.00000
     59     -20.3465      1.00000
     60     -20.3210      1.00000
     61     -20.2984      1.00000
     62     -20.2843      1.00000
     63     -20.2615      1.00000
     64     -20.2426      1.00000
     65     -20.2162      1.00000
     66     -19.9760      1.00000
     67     -19.8741      1.00000
     68     -19.8677      1.00000
     69     -19.8272      1.00000
     70     -19.8146      1.00000
     71     -19.7564      1.00000
     72     -19.7333      1.00000
     73     -19.7035      1.00000
     74     -19.6569      1.00000
     75     -19.6412      1.00000
     76     -19.6148      1.00000
     77     -19.5943      1.00000
     78     -19.5823      1.00000
     79     -19.5601      1.00000
     80     -19.5346      1.00000
     81     -19.5247      1.00000
     82     -19.3196      1.00000
     83     -19.2276      1.00000
     84     -18.9460      1.00000
     85     -18.9289      1.00000
     86     -18.9074      1.00000
     87     -18.8895      1.00000
     88     -18.8852      1.00000
     89     -18.8485      1.00000
     90     -18.8420      1.00000
     91     -18.8225      1.00000
     92     -18.7904      1.00000
     93     -18.5496      1.00000
     94     -17.1256      1.00000
     95     -17.0999      1.00000
     96     -17.0706      1.00000
     97     -17.0587      1.00000
     98     -17.0445      1.00000
     99     -17.0319      1.00000
    100     -17.0220      1.00000
    101     -17.0153      1.00000
    102     -17.0038      1.00000
    103     -16.9982      1.00000
    104     -16.9902      1.00000
    105     -16.9845      1.00000
    106     -16.9563      1.00000
    107     -16.9425      1.00000
    108     -16.9422      1.00000
    109     -16.9358      1.00000
    110     -14.7407      1.00000
    111     -14.7236      1.00000
    112     -14.6995      1.00000
    113     -14.6857      1.00000
    114     -14.6784      1.00000
    115     -14.6679      1.00000
    116     -14.6579      1.00000
    117     -14.6420      1.00000
    118     -14.6309      1.00000
    119     -14.6137      1.00000
    120     -14.6077      1.00000
    121     -14.5904      1.00000
    122     -14.5835      1.00000
    123     -14.5759      1.00000
    124     -14.5616      1.00000
    125     -14.5404      1.00000
    126     -14.3723      1.00000
    127     -14.3623      1.00000
    128     -14.3295      1.00000
    129     -14.2979      1.00000
    130     -14.2780      1.00000
    131     -14.2471      1.00000
    132     -14.2353      1.00000
    133     -14.2102      1.00000
    134     -14.1783      1.00000
    135     -14.1521      1.00000
    136     -14.0734      1.00000
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    138     -14.0101      1.00000
    139     -13.9679      1.00000
    140     -13.9479      1.00000
    141     -13.8982      1.00000
    142     -13.8705      1.00000
    143     -13.7798      1.00000
    144     -13.7438      1.00000
    145     -13.6993      1.00000
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    148     -13.6470      1.00000
    149     -13.6341      1.00000
    150     -13.6178      1.00000
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    152     -13.6006      1.00000
    153     -13.5931      1.00000
    154     -13.5723      1.00000
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    156     -13.5366      1.00000
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    160     -12.5993      1.00000
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    167     -12.4580      1.00000
    168     -12.4479      1.00000
    169     -12.4419      1.00000
    170     -12.4347      1.00000
    171     -12.4204      1.00000
    172     -12.4035      1.00000
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    174     -12.3556      1.00000
    175     -11.7356      1.00000
    176     -11.6131      1.00000
    177     -11.5877      1.00000
    178     -11.5640      1.00000
    179     -11.5012      1.00000
    180     -11.4656      1.00000
    181     -11.4401      1.00000
    182     -11.3920      1.00000
    183     -10.8370      1.00000
    184     -10.7433      1.00000
    185     -10.6817      1.00000
    186     -10.6471      1.00000
    187     -10.6358      1.00000
    188     -10.6277      1.00000
    189     -10.5840      1.00000
    190     -10.5426      1.00000
    191     -10.5256      1.00000
    192     -10.5031      1.00000
    193     -10.4938      1.00000
    194     -10.4716      1.00000
    195     -10.4516      1.00000
    196     -10.4124      1.00000
    197     -10.4052      1.00000
    198     -10.3200      1.00000
    199     -10.3084      1.00000
    200     -10.2763      1.00000
    201     -10.2556      1.00000
    202     -10.2071      1.00000
    203     -10.1924      1.00000
    204     -10.1427      1.00000
    205     -10.1387      1.00000
    206     -10.1031      1.00000
    207     -10.0351      1.00000
    208     -10.0306      1.00000
    209     -10.0196      1.00000
    210     -10.0161      1.00000
    211     -10.0002      1.00000
    212      -9.9838      1.00000
    213      -9.9712      1.00000
    214      -9.9622      1.00000
    215      -9.9360      1.00000
    216      -9.9252      1.00000
    217      -9.9159      1.00000
    218      -9.8962      1.00000
    219      -9.8875      1.00000
    220      -9.8712      1.00000
    221      -9.8659      1.00000
    222      -9.8537      1.00000
    223      -9.8508      1.00000
    224      -9.8356      1.00000
    225      -9.8189      1.00000
    226      -9.8141      1.00000
    227      -9.7994      1.00000
    228      -9.7859      1.00000
    229      -9.7713      1.00000
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    232      -9.6885      1.00000
    233      -9.6635      1.00000
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    235      -9.4588      1.00000
    236      -9.4106      1.00000
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    238      -9.3346      1.00000
    239      -9.2990      1.00000
    240      -9.2810      1.00000
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    242      -9.2593      1.00000
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    248      -8.6599      1.00000
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    250      -8.5982      1.00000
    251      -8.5642      1.00000
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    255      -8.3543      1.00000
    256      -8.2811      1.00000
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    259      -8.1596      1.00000
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    261      -8.0728      1.00000
    262      -8.0587      1.00000
    263      -8.0295      1.00000
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    265      -7.9920      1.00000
    266      -7.9319      1.00000
    267      -7.9145      1.00000
    268      -7.9082      1.00000
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    300      -6.9221      1.00000
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    395      -5.0830      1.00000
    396      -5.0803      1.00000
    397      -5.0583      1.00000
    398      -5.0493      1.00000
    399      -5.0309      1.00000
    400      -5.0164      1.00000
    401      -4.9782      1.00000
    402      -4.9530      1.00000
    403      -4.9430      1.00000
    404      -4.9212      1.00000
    405      -4.9185      1.00000
    406      -4.9089      1.00000
    407      -4.8969      1.00000
    408      -4.8910      1.00000
    409      -4.8865      1.00000
    410      -4.8800      1.00000
    411      -4.8721      1.00000
    412      -4.8628      1.00000
    413      -4.8504      1.00000
    414      -4.8344      1.00000
    415      -4.8092      1.00000
    416      -4.7938      1.00000
    417      -4.7591      1.00000
    418      -4.7533      1.00000
    419      -4.7293      1.00000
    420      -4.7179      1.00000
    421      -4.7081      1.00000
    422      -4.6806      1.00000
    423      -4.6093      1.00000
    424      -4.4591      1.00000
    425      -4.1523      1.00000
    426      -4.0920      1.00000
    427      -4.0534      1.00000
    428      -4.0380      1.00000
    429      -4.0134      1.00000
    430      -3.9923      1.00000
    431      -3.9809      1.00000
    432      -3.9298      1.00000
    433      -3.9245      1.00000
    434      -3.9002      1.00000
    435      -3.8939      1.00000
    436      -3.8838      1.00000
    437      -3.8449      1.00000
    438      -3.8407      1.00000
    439      -3.8314      0.99998
    440      -3.8085      0.82763
    441      -3.7937      0.17239
    442      -3.0266      0.00000
    443      -0.6644      0.00000
    444      -0.6343      0.00000
    445      -0.4646      0.00000
    446      -0.4401      0.00000
    447      -0.4066      0.00000
    448      -0.3875      0.00000
    449      -0.3430      0.00000
    450      -0.3314      0.00000
    451      -0.3094      0.00000
    452      -0.2809      0.00000
    453      -0.2661      0.00000
    454      -0.2543      0.00000
    455      -0.2442      0.00000
    456      -0.1978      0.00000
    457      -0.1868      0.00000
    458      -0.1473      0.00000
    459      -0.1392      0.00000
    460      -0.1343      0.00000
    461      -0.1088      0.00000
    462      -0.0762      0.00000
    463      -0.0542      0.00000
    464      -0.0418      0.00000
    465      -0.0040      0.00000
    466       0.0381      0.00000
    467       0.0735      0.00000
    468       0.0789      0.00000
    469       0.1228      0.00000
    470       0.1446      0.00000
    471       0.1869      0.00000
    472       0.2337      0.00000
    473       0.2583      0.00000
    474       0.3107      0.00000
    475       0.3771      0.00000
    476       0.4101      0.00000
    477       0.4339      0.00000
    478       0.4386      0.00000
    479       0.4865      0.00000
    480       0.5513      0.00000
    481       0.6120      0.00000
    482       0.6381      0.00000
    483       0.6427      0.00000
    484       0.6832      0.00000
    485       0.7916      0.00000
    486       0.9246      0.00000
    487       1.0335      0.00000
    488       1.0865      0.00000
    489       1.0884      0.00000
    490       1.1639      0.00000
    491       1.1785      0.00000
    492       1.1892      0.00000
    493       1.2113      0.00000
    494       1.2737      0.00000
    495       1.2881      0.00000
    496       1.3159      0.00000
    497       1.3945      0.00000
    498       1.4065      0.00000
    499       1.4146      0.00000
    500       1.4254      0.00000
    501       1.5252      0.00000
    502       1.5880      0.00000
    503       1.6148      0.00000
    504       1.7101      0.00000
    505       1.8359      0.00000
    506       1.8795      0.00000
    507       1.9654      0.00000
    508       1.9850      0.00000
    509       2.0100      0.00000
    510       2.1169      0.00000
    511       2.1313      0.00000
    512       2.2402      0.00000
    513       2.2857      0.00000
    514       2.3403      0.00000
    515       2.3630      0.00000
    516       2.3867      0.00000
    517       2.4229      0.00000
    518       2.4349      0.00000
    519       2.4445      0.00000
    520       2.4682      0.00000
    521       2.5240      0.00000
    522       2.5541      0.00000
    523       2.6238      0.00000
    524       2.6575      0.00000
    525       2.6761      0.00000
    526       2.7246      0.00000
    527       2.7441      0.00000
    528       2.7957      0.00000
    529       2.8358      0.00000
    530       2.8760      0.00000
    531       2.9348      0.00000
    532       2.9520      0.00000
    533       2.9693      0.00000
    534       2.9948      0.00000
    535       3.0181      0.00000
    536       3.0387      0.00000
    537       3.0657      0.00000
    538       3.0904      0.00000
    539       3.1046      0.00000
    540       3.1158      0.00000
    541       3.1354      0.00000
    542       3.1541      0.00000
    543       3.1823      0.00000
    544       3.1908      0.00000
    545       3.2160      0.00000
    546       3.2271      0.00000
    547       3.2430      0.00000
    548       3.2765      0.00000
    549       3.2769      0.00000
    550       3.2897      0.00000
    551       3.3015      0.00000
    552       3.3199      0.00000
    553       3.3349      0.00000
    554       3.3487      0.00000
    555       3.3650      0.00000
    556       3.3884      0.00000
    557       3.4154      0.00000
    558       3.4481      0.00000
    559       3.5376      0.00000
    560       3.5928      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
-30.480   0.000  -0.008   5.056  -0.000   0.003   0.005   0.015
  0.000 -30.484   0.001  -0.000   5.058  -0.001  -0.020  -0.062
 -0.008   0.001 -30.479   0.003  -0.001   5.056   0.003   0.010
  5.056  -0.000   0.003   5.675   0.000  -0.000  -0.000   0.000
 -0.000   5.058  -0.001   0.000   5.675   0.000   0.002   0.000
  0.003  -0.001   5.056  -0.000   0.000   5.675  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.111
  0.015  -0.062   0.010   0.000   0.000   0.000   7.111  35.162
 pseudopotential strength for first ion, spin component:           2
-30.480   0.000  -0.008   5.056  -0.000   0.003   0.005   0.015
  0.000 -30.484   0.001  -0.000   5.058  -0.001  -0.020  -0.062
 -0.008   0.001 -30.479   0.003  -0.001   5.056   0.003   0.010
  5.056  -0.000   0.003   5.675   0.000  -0.000  -0.000   0.000
 -0.000   5.058  -0.001   0.000   5.675   0.000   0.002   0.000
  0.003  -0.001   5.056  -0.000   0.000   5.675  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.111
  0.015  -0.062   0.010   0.000   0.000   0.000   7.111  35.162
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.001  -0.015   0.005
  0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.063  -0.022
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.010   0.004
 -0.005  -0.000   0.001   0.008  -0.000  -0.002  -0.008   0.000
 -0.000  -0.005  -0.000  -0.000   0.011  -0.000   0.043  -0.000
  0.001  -0.000  -0.005  -0.002  -0.000   0.009  -0.005   0.000
 -0.015   0.063  -0.010  -0.008   0.043  -0.005   0.231  -0.001
  0.005  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.989
  2        0.033   5.970   0.000   6.003
  3        0.025   5.963   0.000   5.989
  4        0.142   0.146   0.052   0.340
  5        0.143   0.150   0.053   0.347
  6        0.141   0.148   0.053   0.342
  7        0.141   0.146   0.052   0.339
  8        0.143   0.149   0.053   0.346
  9        0.144   0.150   0.054   0.348
 10        0.141   0.145   0.051   0.337
 11        0.141   0.145   0.051   0.338
 12        0.142   0.147   0.052   0.341
 13        0.143   0.148   0.053   0.344
 14        0.140   0.144   0.051   0.334
 15        0.331   0.268   9.617  10.216
 16        0.637   0.048   0.000   0.685
 17        0.638   0.048   0.000   0.686
 18        0.637   0.048   0.000   0.686
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.638   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.638   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.608   0.044   0.000   0.652
 41        0.639   0.044   0.000   0.683
 42        0.639   0.045   0.000   0.684
 43        0.639   0.044   0.000   0.683
 44        0.870   1.765   0.000   2.635
 45        0.870   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.759   0.000   2.629
 48        0.869   1.768   0.000   2.637
 49        0.870   1.771   0.000   2.641
 50        0.870   1.769   0.000   2.639
 51        0.869   1.770   0.000   2.639
 52        0.871   1.775   0.000   2.646
 53        0.869   1.769   0.000   2.638
 54        0.868   1.768   0.000   2.637
 55        0.870   1.772   0.000   2.643
 56        0.869   1.768   0.000   2.638
 57        0.871   1.773   0.000   2.644
 58        0.871   1.773   0.000   2.644
 59        0.869   1.768   0.000   2.638
 60        0.870   1.770   0.000   2.640
 61        0.870   1.770   0.000   2.640
 62        0.870   1.771   0.000   2.641
 63        0.870   1.768   0.000   2.638
 64        0.870   1.769   0.000   2.638
 65        0.870   1.770   0.000   2.640
 66        0.870   1.771   0.000   2.641
 67        0.870   1.770   0.000   2.640
 68        0.876   1.768   0.000   2.644
 69        0.873   1.773   0.000   2.646
 70        0.873   1.769   0.000   2.642
 71        0.874   1.774   0.000   2.648
 72        0.875   1.775   0.000   2.650
 73        0.875   1.767   0.000   2.642
 74        0.873   1.772   0.000   2.645
 75        0.876   1.770   0.000   2.646
 76        0.875   1.771   0.000   2.646
 77        0.873   1.775   0.000   2.649
 78        0.873   1.772   0.000   2.645
 79        0.875   1.772   0.000   2.647
 80        0.873   1.773   0.000   2.646
 81        0.876   1.774   0.000   2.650
 82        0.875   1.777   0.000   2.651
 83        0.874   1.769   0.000   2.643
 84        0.875   1.765   0.000   2.640
 85        0.874   1.773   0.000   2.647
 86        0.874   1.771   0.000   2.645
 87        0.873   1.772   0.000   2.646
 88        0.874   1.772   0.000   2.646
 89        0.875   1.767   0.000   2.642
 90        0.874   1.772   0.000   2.646
 91        0.875   1.769   0.000   2.644
 92        0.862   1.792   0.000   2.654
 93        0.862   1.783   0.000   2.644
 94        0.861   1.782   0.000   2.643
 95        0.863   1.785   0.000   2.647
 96        0.863   1.788   0.000   2.651
 97        0.861   1.786   0.000   2.647
 98        0.862   1.783   0.000   2.644
 99        0.862   1.792   0.000   2.654
100        0.863   1.789   0.000   2.651
101        0.862   1.782   0.000   2.644
102        0.862   1.782   0.000   2.643
103        0.864   1.779   0.000   2.643
104        0.862   1.781   0.000   2.643
105        0.864   1.789   0.000   2.653
106        0.864   1.784   0.000   2.648
107        0.861   1.784   0.000   2.645
108        0.861   1.788   0.000   2.649
109        0.862   1.784   0.000   2.646
110        0.862   1.786   0.000   2.648
111        0.862   1.784   0.000   2.646
112        0.862   1.782   0.000   2.644
113        0.861   1.787   0.000   2.649
114        0.862   1.785   0.000   2.647
115        0.862   1.788   0.000   2.649
116        0.845   1.788   0.000   2.633
117        1.266   2.575   0.000   3.841
118        1.263   2.583   0.000   3.847
119        1.266   2.579   0.000   3.845
120        1.264   2.583   0.000   3.847
121        1.265   2.584   0.000   3.848
122        1.265   2.575   0.000   3.840
123        1.262   2.583   0.000   3.846
124        1.269   2.581   0.000   3.849
125        1.266   2.561   0.000   3.826
126        1.264   2.579   0.000   3.843
127        1.266   2.576   0.000   3.842
128        1.265   2.553   0.000   3.818
129        1.265   2.576   0.000   3.842
130        1.272   2.552   0.000   3.824
131        1.265   2.556   0.000   3.821
132        1.269   2.574   0.000   3.843
133        1.265   2.576   0.000   3.841
134        1.264   2.584   0.000   3.848
135        1.266   2.579   0.000   3.845
136        1.263   2.582   0.000   3.845
137        1.264   2.581   0.000   3.845
138        1.265   2.575   0.000   3.839
139        1.262   2.585   0.000   3.847
140        1.268   2.578   0.000   3.846
141        1.264   2.584   0.000   3.849
142        1.265   2.576   0.000   3.841
143        1.263   2.581   0.000   3.844
144        1.267   2.579   0.000   3.846
145        1.268   2.574   0.000   3.842
146        1.262   2.587   0.000   3.850
147        1.265   2.577   0.000   3.843
148        1.264   2.579   0.000   3.843
149        1.265   2.573   0.000   3.838
150        1.264   2.582   0.000   3.846
151        1.268   2.576   0.000   3.844
152        1.262   2.582   0.000   3.845
153        1.263   2.582   0.000   3.846
154        1.266   2.575   0.000   3.841
155        1.264   2.582   0.000   3.846
156        1.266   2.578   0.000   3.844
157        1.268   2.578   0.000   3.846
158        1.263   2.577   0.000   3.840
159        1.265   2.571   0.000   3.836
160        1.266   2.579   0.000   3.844
161        1.265   2.573   0.000   3.839
162        1.267   2.577   0.000   3.844
163        1.264   2.579   0.000   3.843
164        1.267   2.569   0.000   3.835
165        1.280   2.560   0.000   3.841
166        1.279   2.566   0.000   3.845
167        1.279   2.565   0.000   3.843
168        1.279   2.566   0.000   3.845
169        1.280   2.569   0.000   3.848
170        1.279   2.561   0.000   3.840
171        1.279   2.565   0.000   3.844
172        1.281   2.566   0.000   3.847
173        1.282   2.567   0.000   3.849
174        1.278   2.567   0.000   3.845
175        1.279   2.565   0.000   3.843
176        1.281   2.568   0.000   3.849
177        1.279   2.568   0.000   3.847
178        1.280   2.562   0.000   3.842
179        1.280   2.569   0.000   3.849
180        1.280   2.565   0.000   3.845
181        1.280   2.560   0.000   3.840
182        1.279   2.567   0.000   3.846
183        1.279   2.566   0.000   3.844
184        1.279   2.565   0.000   3.843
185        1.279   2.567   0.000   3.846
186        1.279   2.560   0.000   3.839
187        1.278   2.565   0.000   3.844
188        1.280   2.565   0.000   3.845
189        1.279   2.566   0.000   3.845
190        1.278   2.564   0.000   3.842
191        1.278   2.566   0.000   3.844
192        1.280   2.563   0.000   3.843
193        1.280   2.563   0.000   3.843
194        1.279   2.566   0.000   3.845
195        1.279   2.561   0.000   3.840
196        1.279   2.566   0.000   3.845
197        1.279   2.560   0.000   3.839
198        1.279   2.567   0.000   3.846
199        1.280   2.563   0.000   3.844
200        1.279   2.564   0.000   3.843
201        1.279   2.566   0.000   3.844
202        1.280   2.560   0.000   3.841
203        1.279   2.566   0.000   3.845
204        1.279   2.565   0.000   3.843
205        1.280   2.561   0.000   3.841
206        1.278   2.564   0.000   3.843
207        1.278   2.560   0.000   3.839
208        1.279   2.562   0.000   3.842
209        1.279   2.561   0.000   3.841
210        1.278   2.566   0.000   3.844
211        1.278   2.567   0.000   3.845
212        1.280   2.557   0.000   3.837
213        1.591   3.626   0.000   5.217
214        1.592   3.615   0.000   5.207
215        1.590   3.626   0.000   5.216
216        1.609   3.079   0.000   4.688
------------------------------------------------
tot      211.706 411.443  10.192 633.340
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.000  -0.000
  2       -0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  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       -0.010  -0.006   0.016  -0.000
 16       -0.001   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       -0.001   0.000   0.000  -0.001
 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        0.011   0.009   0.000   0.020
 41        0.001   0.001   0.000   0.001
 42        0.000   0.001   0.000   0.001
 43        0.001   0.001   0.000   0.002
 44        0.001   0.018   0.000   0.019
 45        0.000   0.001   0.000   0.001
 46        0.000   0.002   0.000   0.002
 47        0.002   0.036   0.000   0.037
 48        0.000   0.007   0.000   0.008
 49        0.000   0.002   0.000   0.002
 50        0.000   0.008   0.000   0.008
 51        0.000   0.004   0.000   0.004
 52       -0.000   0.000   0.000   0.000
 53        0.000   0.001   0.000   0.001
 54        0.000   0.000   0.000   0.001
 55        0.000   0.006   0.000   0.006
 56        0.000   0.001   0.000   0.001
 57        0.000   0.002   0.000   0.002
 58        0.000   0.009   0.000   0.009
 59       -0.000   0.000   0.000   0.000
 60        0.000   0.004   0.000   0.004
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.001   0.012   0.000   0.013
 64        0.000   0.002   0.000   0.002
 65        0.000   0.001   0.000   0.001
 66        0.000   0.004   0.000   0.004
 67        0.000   0.001   0.000   0.001
 68        0.000   0.001   0.000   0.001
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.002   0.000   0.002
 72        0.000   0.001   0.000   0.001
 73        0.000   0.000   0.000   0.000
 74        0.000   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76        0.000   0.002   0.000   0.002
 77        0.000   0.001   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79        0.000   0.009   0.000   0.010
 80        0.000   0.002   0.000   0.002
 81        0.000   0.001   0.000   0.001
 82        0.000   0.007   0.000   0.007
 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   0.002   0.000   0.002
 88        0.000   0.001   0.000   0.001
 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  -0.002   0.000  -0.003
 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   0.001   0.000   0.001
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.001   0.000   0.000
 99       -0.000  -0.001   0.000  -0.001
100        0.000   0.003   0.000   0.003
101        0.000   0.001   0.000   0.001
102        0.000   0.001   0.000   0.001
103        0.001   0.015   0.000   0.015
104        0.000   0.003   0.000   0.003
105        0.000   0.001   0.000   0.001
106        0.000   0.007   0.000   0.007
107        0.000   0.000   0.000   0.000
108       -0.000  -0.001   0.000  -0.001
109       -0.000   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.001  -0.003   0.000  -0.004
112       -0.000   0.000   0.000   0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.001   0.000  -0.001
115       -0.000  -0.000   0.000  -0.000
116        0.006   0.064   0.000   0.070
117        0.000   0.001   0.000   0.001
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.003   0.000   0.003
121        0.000   0.001   0.000   0.001
122        0.000   0.000   0.000   0.000
123        0.000   0.001   0.000   0.001
124        0.000   0.000   0.000   0.000
125        0.000   0.002   0.000   0.002
126        0.000   0.001   0.000   0.001
127        0.000   0.000   0.000   0.001
128        0.001   0.012   0.000   0.012
129        0.000   0.002   0.000   0.002
130       -0.000  -0.000   0.000  -0.000
131        0.001   0.017   0.000   0.018
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.002   0.000   0.002
153        0.000   0.001   0.000   0.001
154        0.000   0.000   0.000   0.000
155        0.000   0.002   0.000   0.002
156        0.000   0.000   0.000   0.000
157        0.000   0.001   0.000   0.002
158        0.000   0.002   0.000   0.002
159        0.000   0.000   0.000   0.001
160        0.000   0.005   0.000   0.005
161        0.000   0.010   0.000   0.010
162        0.000   0.001   0.000   0.001
163        0.000   0.001   0.000   0.001
164        0.000   0.002   0.000   0.002
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   0.001   0.000   0.001
169        0.000   0.001   0.000   0.001
170       -0.000  -0.000   0.000  -0.000
171        0.000   0.000   0.000   0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000   0.001   0.000   0.002
174        0.000   0.000   0.000   0.001
175        0.000   0.000   0.000   0.000
176        0.000   0.007   0.000   0.007
177        0.000   0.002   0.000   0.002
178        0.000   0.004   0.000   0.004
179        0.001   0.009   0.000   0.010
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   0.001   0.000   0.001
185        0.000   0.001   0.000   0.001
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   0.002   0.000   0.002
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   0.001   0.000   0.001
195       -0.000  -0.000   0.000  -0.000
196        0.000   0.001   0.000   0.001
197       -0.000   0.000   0.000   0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.001   0.000   0.001
201        0.000   0.001   0.000   0.001
202       -0.000  -0.000   0.000  -0.000
203       -0.000  -0.000   0.000  -0.000
204       -0.000   0.000   0.000   0.000
205       -0.000  -0.000   0.000  -0.000
206        0.000   0.001   0.000   0.001
207        0.000   0.000   0.000   0.000
208        0.000   0.013   0.000   0.014
209        0.000   0.009   0.000   0.009
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212        0.000   0.001   0.000   0.001
213       -0.000  -0.000   0.000  -0.000
214       -0.000   0.000   0.000   0.000
215       -0.000   0.000   0.000   0.000
216        0.013   1.062   0.000   1.076
------------------------------------------------
tot        0.032   1.439   0.016   1.486
 
    FORLOC:  cpu time    0.2221: real time    0.2220
    FORNL :  cpu time   12.5748: real time   12.5767
    STRESS:  cpu time   18.6295: real time   18.6326
    FORCOR:  cpu time    0.8980: real time    0.8982
    OFIELD:  cpu time    0.0016: real time    0.0016

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

         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)  -14.54044

 E6    (eV) :    -9.9371
 E8    (eV) :    -4.6034
 % E8        : 31.66
    FORVDW:  cpu time    1.6992: real time    1.6996

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   561.32897   561.32897   561.32897
  Ewald   19907.32425 17049.56340 13317.84970   899.54773   -50.52613   478.48614
  Hartree 32020.75784 29332.50827 25492.65275   707.36593   -65.19870   279.25037
  E(xc)   -3588.86484 -3590.03712 -3588.56727     0.90710     0.10522     1.00379
  Local  -62823.78109-57308.99805-49712.08392 -1589.64752   125.59777  -738.89956
  n-local -1336.50606 -1333.97863 -1338.08565    -2.11961    -0.80829    -2.20907
  augment   166.08073   167.35359   167.35019    -0.32747    -0.75219    -0.32570
  Kinetic 15101.09829 15128.37195 15107.46158   -15.71990    -8.44236   -16.67181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.03301    -7.00697    -6.86239    -0.00988    -0.02598     0.02495
  -------------------------------------------------------------------------------------
  Total       0.40507    -0.89458     1.04396    -0.00361    -0.05067     0.65911
  in kB       0.09576    -0.21147     0.24678    -0.00085    -0.01198     0.15581
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  length of vectors
    18.969100000 18.820500000 18.984700000     0.052717332  0.053133562  0.052674004


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.138E+02 -.269E+02 0.312E+03   0.130E+02 0.258E+02 -.308E+03   0.778E+00 0.113E+01 -.476E+01
   0.349E+03 -.107E+03 0.184E+02   -.344E+03 0.104E+03 -.170E+02   -.508E+01 0.324E+01 -.140E+01
   -.895E+01 0.324E+03 -.199E+02   0.821E+01 -.319E+03 0.185E+02   0.727E+00 -.475E+01 0.139E+01
   0.113E+03 -.475E+01 -.155E+02   -.111E+03 0.478E+01 0.160E+02   -.161E+01 -.261E-01 -.635E+00
   -.109E+03 -.617E+01 -.149E+02   0.108E+03 0.620E+01 0.151E+02   0.154E+01 -.322E-01 -.137E+00
   -.169E+02 -.118E+03 -.967E+00   0.170E+02 0.116E+03 0.100E+01   -.981E-01 0.164E+01 -.453E-01
   0.145E+00 -.120E+02 0.114E+03   -.144E+00 0.127E+02 -.113E+03   0.416E-02 -.725E+00 -.158E+01
   0.996E+00 -.122E+02 -.111E+03   -.912E+00 0.123E+02 0.110E+03   -.101E+00 -.128E+00 0.151E+01
   -.453E+00 0.111E+03 -.163E+02   0.407E+00 -.109E+03 0.168E+02   0.603E-01 -.153E+01 -.614E+00
   -.227E+01 -.113E+03 -.143E+02   0.231E+01 0.112E+03 0.145E+02   -.462E-01 0.150E+01 -.174E+00
   0.110E+03 -.134E+02 -.282E+01   -.109E+03 0.139E+02 0.273E+01   -.155E+01 -.541E+00 0.107E+00
   -.102E+03 -.924E+01 -.193E+01   0.100E+03 0.939E+01 0.197E+01   0.149E+01 -.166E+00 -.393E-01
   -.180E+02 -.219E+02 -.117E+03   0.181E+02 0.217E+02 0.116E+03   -.443E-01 0.157E+00 0.104E+01
   -.190E+02 -.188E+02 0.118E+03   0.194E+02 0.187E+02 -.117E+03   -.490E+00 0.103E+00 -.121E+01
   -.107E+03 0.532E+03 0.347E+02   0.109E+03 -.534E+03 -.337E+02   -.118E+01 0.205E+01 -.970E+00
   -.442E+02 0.470E+02 -.445E+02   0.492E+02 -.494E+02 0.467E+02   -.503E+01 0.234E+01 -.221E+01
   0.419E+02 -.461E+02 0.505E+02   -.467E+02 0.485E+02 -.529E+02   0.484E+01 -.246E+01 0.247E+01
   0.412E+02 -.473E+02 -.483E+02   -.461E+02 0.498E+02 0.508E+02   0.481E+01 -.249E+01 -.248E+01
   -.443E+02 0.449E+02 0.457E+02   0.493E+02 -.473E+02 -.481E+02   -.498E+01 0.235E+01 0.235E+01
   0.454E+02 0.482E+02 0.493E+02   -.503E+02 -.507E+02 -.516E+02   0.488E+01 0.247E+01 0.238E+01
   -.420E+02 -.457E+02 -.462E+02   0.469E+02 0.480E+02 0.485E+02   -.496E+01 -.236E+01 -.231E+01
   -.425E+02 -.448E+02 0.483E+02   0.474E+02 0.471E+02 -.506E+02   -.498E+01 -.233E+01 0.233E+01
   0.450E+02 0.495E+02 -.472E+02   -.500E+02 -.519E+02 0.494E+02   0.496E+01 0.244E+01 -.222E+01
   -.452E+02 -.434E+02 0.521E+02   0.475E+02 0.483E+02 -.545E+02   -.232E+01 -.492E+01 0.247E+01
   0.488E+02 0.397E+02 -.479E+02   -.513E+02 -.445E+02 0.503E+02   0.249E+01 0.482E+01 -.247E+01
   -.458E+02 0.394E+02 -.490E+02   0.483E+02 -.442E+02 0.515E+02   -.247E+01 0.483E+01 -.246E+01
   0.442E+02 -.443E+02 0.476E+02   -.466E+02 0.492E+02 -.500E+02   0.241E+01 -.492E+01 0.240E+01
   0.467E+02 0.419E+02 0.491E+02   -.492E+02 -.467E+02 -.516E+02   0.244E+01 0.485E+01 0.248E+01
   -.465E+02 -.425E+02 -.518E+02   0.488E+02 0.474E+02 0.542E+02   -.232E+01 -.490E+01 -.248E+01
   0.461E+02 -.428E+02 -.486E+02   -.485E+02 0.478E+02 0.511E+02   0.240E+01 -.493E+01 -.240E+01
   -.442E+02 0.407E+02 0.508E+02   0.466E+02 -.456E+02 -.532E+02   -.239E+01 0.488E+01 0.245E+01
   0.472E+02 -.450E+02 -.411E+02   -.497E+02 0.473E+02 0.461E+02   0.244E+01 -.231E+01 -.494E+01
   -.341E+02 0.450E+02 0.323E+02   0.365E+02 -.473E+02 -.373E+02   -.243E+01 0.227E+01 0.495E+01
   -.455E+02 -.461E+02 0.404E+02   0.479E+02 0.486E+02 -.452E+02   -.247E+01 -.244E+01 0.485E+01
   0.392E+02 0.467E+02 -.395E+02   -.417E+02 -.491E+02 0.444E+02   0.246E+01 0.240E+01 -.492E+01
   0.406E+02 0.495E+02 0.393E+02   -.432E+02 -.520E+02 -.441E+02   0.259E+01 0.246E+01 0.480E+01
   -.443E+02 -.450E+02 -.407E+02   0.467E+02 0.473E+02 0.457E+02   -.237E+01 -.231E+01 -.496E+01
   -.332E+02 0.442E+02 -.313E+02   0.355E+02 -.465E+02 0.363E+02   -.235E+01 0.226E+01 -.501E+01
   0.477E+02 -.451E+02 0.416E+02   -.502E+02 0.475E+02 -.465E+02   0.247E+01 -.236E+01 0.489E+01
   -.340E+02 0.493E+02 -.119E+02   0.381E+02 -.469E+02 0.134E+02   -.411E+01 -.238E+01 -.151E+01
   -.348E+02 0.644E+02 0.574E+02   0.357E+02 -.666E+02 -.624E+02   -.977E+00 0.222E+01 0.498E+01
   0.206E+02 0.905E+01 0.258E+01   -.248E+02 -.540E+01 -.285E+01   0.427E+01 -.365E+01 0.273E+00
   -.215E+02 0.732E+02 -.407E+02   0.205E+02 -.771E+02 0.444E+02   0.105E+01 0.393E+01 -.376E+01
   -.444E+02 0.120E+03 -.111E+03   0.464E+02 -.121E+03 0.112E+03   -.206E+01 0.107E+01 -.805E+00
   0.409E+02 -.110E+03 0.129E+03   -.428E+02 0.111E+03 -.130E+03   0.195E+01 -.934E+00 0.109E+01
   0.403E+02 -.112E+03 -.117E+03   -.422E+02 0.113E+03 0.118E+03   0.190E+01 -.104E+01 -.104E+01
   -.474E+02 0.110E+03 0.116E+03   0.495E+02 -.111E+03 -.117E+03   -.208E+01 0.980E+00 0.928E+00
   0.536E+02 0.122E+03 0.131E+03   -.557E+02 -.123E+03 -.132E+03   0.202E+01 0.102E+01 0.942E+00
   -.332E+02 -.113E+03 -.115E+03   0.352E+02 0.114E+03 0.116E+03   -.201E+01 -.977E+00 -.956E+00
   -.360E+02 -.108E+03 0.123E+03   0.381E+02 0.109E+03 -.124E+03   -.202E+01 -.869E+00 0.105E+01
   0.509E+02 0.128E+03 -.125E+03   -.529E+02 -.129E+03 0.125E+03   0.199E+01 0.105E+01 -.795E+00
   -.104E+03 -.380E+02 0.140E+03   0.105E+03 0.401E+02 -.141E+03   -.912E+00 -.206E+01 0.109E+01
   0.122E+03 0.346E+02 -.116E+03   -.123E+03 -.366E+02 0.117E+03   0.113E+01 0.198E+01 -.931E+00
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   0.426E+03 0.426E+02 -.346E+02   -.459E+03 -.525E+02 0.524E+02   0.331E+02 0.999E+01 -.178E+02
   0.361E+03 -.696E+02 -.687E+02   -.392E+03 0.815E+02 0.881E+02   0.312E+02 -.119E+02 -.195E+02
   -.387E+03 0.624E+02 0.492E+02   0.418E+03 -.740E+02 -.689E+02   -.310E+02 0.116E+02 0.197E+02
   -.261E+02 0.151E+02 -.513E+03   0.257E+02 -.789E+01 0.551E+03   0.348E+00 -.718E+01 -.380E+02
   -.542E+02 0.528E+02 0.405E+03   0.642E+02 -.719E+02 -.437E+03   -.100E+02 0.192E+02 0.319E+02
   0.104E+03 0.626E+02 0.378E+03   -.118E+03 -.850E+02 -.406E+03   0.139E+02 0.225E+02 0.277E+02
   -.101E+03 -.102E+03 -.398E+03   0.115E+03 0.123E+03 0.427E+03   -.138E+02 -.206E+02 -.294E+02
   -.936E+02 -.981E+02 0.405E+03   0.105E+03 0.119E+03 -.435E+03   -.112E+02 -.205E+02 0.308E+02
   0.673E+02 0.419E+02 -.398E+03   -.793E+02 -.629E+02 0.428E+03   0.120E+02 0.210E+02 -.297E+02
   -.598E+02 0.508E+02 -.391E+03   0.707E+02 -.703E+02 0.422E+03   -.109E+02 0.195E+02 -.313E+02
   0.322E+02 -.569E+02 0.481E+03   -.400E+02 0.739E+02 -.515E+03   0.775E+01 -.170E+02 0.340E+02
   -.656E+01 -.206E+02 -.136E+03   0.664E+01 0.207E+02 0.137E+03   -.842E-01 -.580E-01 -.933E+00
   -.161E+03 -.108E+03 -.264E+01   0.162E+03 0.108E+03 0.277E+01   -.991E+00 0.502E+00 -.135E+00
   0.170E+01 -.127E+03 -.867E+01   -.162E+01 0.128E+03 0.875E+01   -.758E-01 -.904E+00 -.821E-01
   -.616E+02 0.527E+03 -.129E+03   0.641E+02 -.538E+03 0.136E+03   -.251E+01 0.119E+02 -.712E+01
 -----------------------------------------------------------------------------------------------
   0.124E+02 0.427E+00 0.192E+02   0.138E-11 -.682E-12 0.136E-11   -.124E+02 -.422E+00 -.192E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.59988     18.50798      6.95765         0.001458     -0.002211      0.000443
      6.97200     18.41686     18.71569         0.001043     -0.011285     -0.005946
     18.65844      6.86615     18.62490        -0.003178      0.000426      0.000334
     16.41028      0.05421      9.54065         0.000938     -0.001631      0.000222
      2.61055      0.07474      9.56830         0.001034      0.000824     -0.001678
      9.55817      2.57548      0.06362        -0.001952     -0.001933     -0.001065
      0.01041      9.43085     16.45166         0.001508     -0.000153     -0.001623
      0.03860      9.48530      2.63194        -0.001373      0.003557     -0.000760
     -0.01493     16.29787      9.52942         0.001236     -0.001453      0.002485
      0.04663      2.66082      9.57799        -0.000068     -0.000437     -0.000155
     16.40528      9.46321      0.03040        -0.000656     -0.000309      0.000287
      2.63343      9.49773      0.05693        -0.000646      0.002477      0.000190
      9.53191      0.05235      2.64224         0.000077     -0.004658     -0.005564
      9.50662     18.80620     16.49549         0.003527     -0.003455      0.005537
      9.41621     15.78816      0.06462        -0.002436     -0.016956     -0.005063
     16.89001     13.72259      5.15473        -0.000698     -0.004845      0.005073
      2.06352      5.07340     13.99009        -0.008421     -0.006610      0.005123
      1.97302      5.00504      5.03958        -0.003137      0.002272     -0.002009
     16.90716     13.74019     13.84551         0.005129      0.003704      0.001420
      2.11292     13.61765     13.73235        -0.002315      0.002024      0.000580
     17.05266      5.04287      5.06821         0.002643     -0.001425     -0.001586
     16.85903      5.12435     13.86309         0.000215      0.000160      0.000319
      2.03527     13.77876      5.18172        -0.002153      0.003374     -0.002061
      5.12737     16.70387     13.70285         0.000758      0.003756      0.000482
     13.94318      2.04788      5.14809         0.003372     -0.004609     -0.003759
      5.01653      1.94510      5.03520         0.002930      0.002256      0.003349
     13.83574     16.77186     13.81607         0.000662      0.006755      0.005304
     13.76154      2.12277     13.78473        -0.003493      0.000532     -0.003613
      5.07416     16.84281      5.27310        -0.001347      0.006498     -0.005597
     13.80818     16.74445      5.23649         0.001284      0.002981      0.005280
      5.08782      1.99967     13.99174        -0.001591     -0.003004      0.001273
     13.77934      5.11723     16.88919         0.000240      0.000332      0.001590
      5.12315     13.84732      2.17223        -0.001441      0.001866     -0.003784
      5.00998      4.98627      1.97521         0.000668     -0.000242     -0.001313
     13.82739     13.71658     16.86751         0.005115      0.003251      0.007990
     13.72546     13.66236      2.22004         0.001061      0.006486     -0.003231
      5.06434      5.00161     17.09240        -0.003670     -0.000697      0.003179
      5.12728     13.71584     16.81467         0.003482     -0.002076      0.001218
     13.95195      5.06007      2.06498         0.003710     -0.001268     -0.004193
      7.83373     12.86107      0.32806         0.006563      0.006526      0.002148
      7.09535     11.87936     17.99789         0.001746      0.012689      0.002072
      6.07136     13.02930     18.92952         0.008109      0.014319      0.006072
      6.70564     11.53532      0.73766         0.003836      0.010144      0.002646
     15.97261     14.14748      4.74912        -0.002014     -0.010790      0.006218
      2.94615      4.61993     14.43943        -0.003057     -0.001469      0.003897
      2.85369      4.55100      4.58694        -0.002257      0.001173      0.006068
     16.00199     14.16864     14.27457         0.001249     -0.000023      0.000556
      3.00328     14.06900     14.16860        -0.001320      0.002256      0.008015
     16.14331      4.61486      4.64809         0.002704     -0.006157     -0.010667
     15.95192      4.69511     14.28657        -0.007609      0.001496      0.001416
      2.94117     14.22265      4.77055        -0.007143      0.006839     -0.007919
      4.70152     15.80787     14.15211         0.007939      0.005935      0.001417
     14.39498      2.92838      4.69241        -0.006672      0.001910     -0.008662
      4.56611      2.82944      4.58556         0.004924      0.008373      0.005745
     14.27494     15.87683     14.25439         0.003633      0.007656      0.002076
     14.20758      3.00665     14.23935         0.001997     -0.011550     -0.001265
      4.65374     15.94424      4.82357        -0.009676      0.002557     -0.005841
     14.24243     15.84799      4.79616        -0.010637      0.004562     -0.001871
      4.64869      2.89064     14.43943        -0.009024     -0.007702      0.003664
     14.22016      4.69217     15.98842        -0.001535      0.000963     -0.003804
      4.67685     14.26144      3.07534        -0.000756     -0.001052     -0.005629
      4.56192      4.54083      2.86265        -0.000104      0.009059      0.007255
     14.27382     14.15296     15.97513         0.003881      0.005689     -0.002091
     14.19483     14.11144      3.09468         0.009203      0.001949     -0.004360
      4.63534      4.58114     16.18354        -0.004522     -0.006166      0.004694
      4.69683     14.12689     15.90313         0.007760      0.004775      0.000902
     14.40047      4.62406      2.95688         0.004237     -0.001780     -0.001648
     16.03402     15.92012      6.48932        -0.001593     -0.002369      0.002515
      2.92570      2.91006     12.64642        -0.002644      0.004492      0.008143
      2.83659      2.83714      6.37664         0.004276     -0.001228     -0.003310
     16.04916     15.93899     12.53437         0.001670      0.003813      0.004360
      2.95503     15.83021     12.41623         0.004270      0.001060      0.002665
     16.20137      2.86635      6.39791        -0.000281     -0.002259     -0.008529
     15.99110      2.97781     12.50490        -0.000256      0.002463      0.004454
      2.83179     16.02881      6.47486         0.004633      0.001245     -0.004284
      6.40542     15.91505     15.94750         0.004038     -0.007228     -0.003445
     12.60243      2.92048      2.96817         0.014386      0.000956      0.000810
      6.34313      2.82184      2.84131        -0.006161     -0.000922      0.006144
     12.53136     15.90599     16.01433        -0.008147      0.001344      0.009454
     12.45379      2.96113     16.00558         0.000985     -0.000220      0.002689
      6.33650     16.10385      3.02791        -0.004818      0.004771      0.000047
     12.45010     15.87866      3.10575         0.009993     -0.006696     -0.004966
      6.35778      2.80471     16.24540        -0.006350      0.000637     -0.006250
     16.01271      6.40284     16.08180         0.005123      0.007579     -0.001638
      2.93935     12.49188      2.99575        -0.002992      0.005693      0.002909
      2.83077      6.31602      2.84469        -0.004646      0.003472     -0.002930
     16.05451     12.43183     16.05111         0.003925      0.000661      0.002671
     15.98858     12.39323      3.00138        -0.002932      0.003466      0.008161
      2.86719      6.31757     16.24463         0.002836     -0.003537      0.003112
      2.95724     12.36755     15.98011         0.003340     -0.001240     -0.007289
     16.20523      6.32396      2.85831        -0.002655     -0.006111      0.002342
     15.40406     15.28754      5.33402        -0.000064      0.003588      0.008367
      3.52130      3.48435     13.85339        -0.000915     -0.004754     -0.001860
      3.42630      3.40859      5.16330        -0.003768     -0.002777     -0.008592
     15.42479     15.31256     13.69499        -0.002790      0.009491      0.009263
      3.56924     15.21115     13.58495        -0.005629      0.000669     -0.004323
     15.56146      3.48423      5.23644        -0.003130     -0.000717     -0.004873
     15.36572      3.57099     13.68684         0.004097      0.001872      0.002548
      3.49628     15.36618      5.35788        -0.000264     -0.002183     -0.002557
      5.26222     15.26721     15.31253        -0.000416      0.003057     -0.003384
     13.81022      3.50114      3.55356         0.002209      0.000906      0.000076
      5.13692      3.39912      3.43728        -0.001158     -0.003110     -0.003746
     13.70008     15.29978     15.39657        -0.000011      0.011411      0.008936
     13.63511      3.56494     15.39152        -0.001895      0.002466      0.004758
      5.22889     15.40351      3.66976        -0.001218      0.003837     -0.004335
     13.63787     15.26092      3.67607        -0.004396      0.006651     -0.000267
      5.20380      3.43772     15.60477         0.000116     -0.001131      0.000741
     15.37790      5.25378     15.43687        -0.000386     -0.000601     -0.006806
      3.53792     13.66409      3.63094        -0.006163      0.005838     -0.002575
      3.42122      5.11615      3.43689        -0.000559      0.001063      0.008802
     15.42641     13.59097     15.41834         0.006348     -0.001851      0.008783
     15.36652     13.55944      3.62640         0.007774     -0.000072      0.004821
      3.50028      5.16414     15.60543        -0.006878      0.000611      0.007112
      3.56751     13.52787     15.33237        -0.003860      0.003317     -0.004345
     15.56595      5.17721      3.50179         0.001850     -0.001310     -0.010163
      6.90303     12.32030     18.98265         0.005403      0.017527      0.002404
     16.44872     17.30762      8.04478         0.001203     -0.002552      0.002202
      2.55543      1.62020     11.00724        -0.000333     -0.001247      0.000034
      2.50519      1.58355      8.05677         0.001265      0.002241     -0.000793
     16.44665     17.30256     10.96319         0.001825      0.004141      0.000128
      2.55246     17.23362     10.88154         0.002214      0.003526     -0.000659
     16.71026      1.46694      7.91572         0.000354     -0.002064     -0.000138
     16.39081      1.68606     10.87321         0.000302     -0.001616     -0.001796
      2.44350     17.42585      8.02227         0.001239      0.001187     -0.001189
      7.87578     16.37927     17.40124         0.011735     -0.011926     -0.001471
     10.97987      2.57639      1.65040        -0.000105      0.000113     -0.001238
      8.02205      2.54267      1.57450         0.001287     -0.001314      0.000108
     10.95035     16.25062     17.37762        -0.014779     -0.013649      0.001207
     10.88862      2.58648     17.38594         0.000518     -0.002175      0.002090
      7.59590     16.88296      1.50448         0.008751     -0.014627     -0.005327
     10.80715     16.26199      1.83473         0.004002     -0.000808     -0.013770
      7.98325      2.47426     17.56889         0.001302     -0.000702      0.000283
     17.41833      7.93077     16.54352        -0.000168      0.004160     -0.002512
      1.60429     10.90145      2.57631        -0.001841      0.000862     -0.003628
      1.54587      7.97128      2.51334        -0.001261      0.000971     -0.000209
     17.40902     10.85587     16.46743         0.002329      0.000897      0.001675
     17.37071     10.83771      2.59539         0.001119      0.000830     -0.001716
      1.44189      7.81138     16.75586        -0.003134     -0.000296     -0.000737
      1.64212     10.76238     16.40983         0.000641      0.000838      0.001502
     17.53125      7.94165      2.50394        -0.000041      0.003151     -0.000060
     17.41080     16.35724     10.96809         0.001933      0.002100      0.000430
      1.56141      2.54626      8.05048        -0.000660      0.000909      0.000395
      1.61341      2.58651     11.01281        -0.003255     -0.001723     -0.000155
     17.38969     16.33289      8.06903         0.000726     -0.001574      0.002824
     17.52944      2.53756      8.02250         0.000727      0.000355      0.000337
      1.63409     16.24602     10.81597        -0.002120      0.001360     -0.000787
      1.36030     16.63044      7.88445         0.001738     -0.002522      0.000618
     17.36955      2.61568     10.93308         0.001418     -0.000146     -0.001474
     16.70675      7.82634      1.43960         0.000345      0.001633      0.000018
      2.56301     10.83743     17.39397         0.001267     -0.000274      0.002275
      2.51745      7.94290     17.56483        -0.001499      0.000611      0.000518
     16.38571     10.79223      1.67125        -0.000465      0.000168     -0.002280
      2.56563     10.91508      1.62999        -0.000194      0.000516     -0.003933
     16.41618      7.97384     17.45589         0.001412      0.001778      0.000745
     16.46726     10.88087     17.43466         0.001721      0.000023     -0.000142
      2.49999      7.97319      1.56124        -0.000378      0.002118     -0.001331
      7.96048     17.41812      2.68680         0.002714     -0.003222     -0.006070
     10.83948      1.64871     16.41177         0.001552     -0.003657      0.001720
      7.86654      1.39815     16.75955         0.000733     -0.002072     -0.000321
     10.89007     17.26432      2.73256        -0.001666     -0.000554     -0.009837
     10.94273     17.23988     16.45245         0.000365     -0.006668      0.010828
      8.00489      1.55290      2.48788         0.003069     -0.000335      0.002067
     10.95709      1.63398      2.61711        -0.000258     -0.000664     -0.002612
      8.00341     17.25088     16.37203         0.003780     -0.004754      0.004496
     15.59444     17.06856      7.05922         0.000371     -0.004961      0.004303
      3.38617      1.80333     12.02000        -0.003748     -0.002834      0.003493
      3.31062      1.74210      7.01605         0.001749      0.004379      0.001166
     15.58487     17.06065     11.93461         0.000499      0.004561      0.003192
      3.38804     16.99251     11.87327         0.002668      0.003546     -0.000053
     15.87203      1.65454      6.89616         0.001154     -0.002504     -0.003997
     15.52013      1.89369     11.84787        -0.000856      0.001825      0.001033
      3.37049     17.07271      7.15685         0.000812      0.003485     -0.006121
      6.88279     15.53931     17.15489         0.008142     -0.012340     -0.003268
     12.00103      3.39138      1.85089         0.001670     -0.000873     -0.000433
      6.98863      3.34712      1.77203         0.000084      0.000008      0.001741
     11.92884     15.41028     17.12348        -0.004119     -0.010200      0.002199
     11.88774      3.41502     17.14984        -0.000782     -0.000137     -0.000068
      6.56972     16.05098      1.70103         0.003827     -0.015780     -0.002265
     11.76957     15.38592      2.04705         0.015853     -0.001159     -0.011718
      7.05439      3.36118     17.26887        -0.001269     -0.001355      0.000880
     17.18440      6.95027     15.67913        -0.002047      0.002335     -0.002945
      1.81815     11.87881      3.44055        -0.000557      0.004188     -0.002848
      1.72982      6.94049      3.32509        -0.000243     -0.001743     -0.000428
     17.17010     11.81811     15.59199         0.002572      0.004948      0.003470
     17.14114     11.82995      3.43563         0.000176      0.001147      0.000443
      1.64287      6.78980     15.92209        -0.003142     -0.004365      0.001766
      1.86938     11.71183     15.51578         0.001022      0.002595      0.001203
     17.23974      7.01686      3.39788         0.000766     -0.001243      0.000020
     17.18187     15.49449     11.94206         0.001615      0.002564      0.003830
      1.74600      3.33965      7.00448         0.000388      0.004017     -0.000646
      1.82609      3.40445     12.03051        -0.004870     -0.003343      0.004305
     17.15018     15.45991      7.10237         0.000033     -0.005229      0.004077
     17.23255      3.41954      7.08701        -0.000286     -0.001158     -0.002162
      1.86648     15.35826     11.76938        -0.001242      0.001221      0.002350
      1.58618     15.74631      6.90986         0.000345     -0.001134     -0.002668
     17.13799      3.43262     11.94538        -0.001819      0.001184     -0.000625
     15.86892      6.80900      1.64253         0.001429     -0.002198     -0.000331
      3.39480     11.83342     17.14478         0.001234      0.000945      0.000801
      3.41516      7.02363     17.26661        -0.003043     -0.002942      0.001824
     15.51235     11.75807      1.90611        -0.004623      0.002446     -0.001098
      3.41146     11.90300      1.87257         0.000251      0.003235     -0.002204
     15.53221      7.02612     17.18655         0.001890     -0.002232      0.001113
     15.61067     11.85803     17.19411         0.001999      0.003066      0.000473
      3.31283      6.94253      1.74557        -0.000529      0.000394     -0.000817
      7.19176     16.95121      3.65400        -0.005229      0.004028     -0.008835
     11.81083      1.86602     15.53936         0.000865     -0.001209      0.001117
      6.84497      1.58651     15.92303        -0.001612     -0.001263      0.000424
     11.91364     17.04591      3.53901        -0.000850      0.001097     -0.008509
     11.92521     17.04293     15.59117         0.001286     -0.000241      0.016882
      6.95862      1.70362      3.28919         0.001860      0.001851      0.004671
     11.96362      1.83131      3.45242         0.004854     -0.000139     -0.003083
      7.08653     16.97966     15.45382         0.001231     -0.000697      0.006432
      0.01206      0.06574      9.65141        -0.000962      0.000984     -0.002020
      9.68584      0.06812      0.05471        -0.005781     -0.001685      0.000040
      0.02283      9.55771      0.03555         0.001300      0.000570     -0.000087
      9.30499     13.75197      0.84809        -0.051039     -0.041103     -0.014734
 -----------------------------------------------------------------------------------
    total drift:                               -0.003403      0.005133      0.002629


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1604.45541232 eV

  energy  without entropy=    -1604.45180120  energy(sigma->0) =    -1604.45360676
 


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


    POTLOK:  cpu time    0.8377: real time    0.8378


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


 stress matrix after NEB project (eV)
      0.40507     -0.00361      0.65911
     -0.00361     -0.89458     -0.05067
      0.65911     -0.05067      1.04396
  FORCES: max atom, RMS     0.067168    0.008782
  FORCE total and by dimension    0.129067    0.051039
  Stress total and by dimension    1.711206    1.043955
 writing wavefunctions
     LOOP+:  cpu time  298.3046: real time  298.4379
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.989
  2        0.033   5.970   0.000   6.003
  3        0.025   5.963   0.000   5.989
  4        0.142   0.146   0.052   0.340
  5        0.143   0.150   0.053   0.347
  6        0.141   0.148   0.053   0.342
  7        0.141   0.146   0.052   0.339
  8        0.143   0.149   0.053   0.346
  9        0.144   0.150   0.054   0.348
 10        0.141   0.145   0.051   0.337
 11        0.141   0.145   0.051   0.338
 12        0.142   0.147   0.052   0.341
 13        0.143   0.148   0.053   0.344
 14        0.140   0.144   0.051   0.334
 15        0.331   0.268   9.617  10.216
 16        0.637   0.048   0.000   0.685
 17        0.638   0.048   0.000   0.686
 18        0.637   0.048   0.000   0.686
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.638   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.638   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.608   0.044   0.000   0.652
 41        0.639   0.044   0.000   0.683
 42        0.639   0.045   0.000   0.684
 43        0.639   0.044   0.000   0.683
 44        0.870   1.765   0.000   2.635
 45        0.870   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.759   0.000   2.629
 48        0.869   1.768   0.000   2.637
 49        0.870   1.771   0.000   2.641
 50        0.870   1.769   0.000   2.639
 51        0.869   1.770   0.000   2.639
 52        0.871   1.775   0.000   2.646
 53        0.869   1.769   0.000   2.638
 54        0.868   1.768   0.000   2.637
 55        0.870   1.772   0.000   2.643
 56        0.869   1.768   0.000   2.638
 57        0.871   1.773   0.000   2.644
 58        0.871   1.773   0.000   2.644
 59        0.869   1.768   0.000   2.638
 60        0.870   1.770   0.000   2.640
 61        0.870   1.770   0.000   2.640
 62        0.870   1.771   0.000   2.641
 63        0.870   1.768   0.000   2.638
 64        0.870   1.769   0.000   2.638
 65        0.870   1.770   0.000   2.640
 66        0.870   1.771   0.000   2.641
 67        0.870   1.770   0.000   2.640
 68        0.876   1.768   0.000   2.644
 69        0.873   1.773   0.000   2.646
 70        0.873   1.769   0.000   2.642
 71        0.874   1.774   0.000   2.648
 72        0.875   1.775   0.000   2.650
 73        0.875   1.767   0.000   2.642
 74        0.873   1.772   0.000   2.645
 75        0.876   1.770   0.000   2.646
 76        0.875   1.771   0.000   2.646
 77        0.873   1.775   0.000   2.649
 78        0.873   1.772   0.000   2.645
 79        0.875   1.772   0.000   2.647
 80        0.873   1.773   0.000   2.646
 81        0.876   1.774   0.000   2.650
 82        0.875   1.777   0.000   2.651
 83        0.874   1.769   0.000   2.643
 84        0.875   1.765   0.000   2.640
 85        0.874   1.773   0.000   2.647
 86        0.874   1.771   0.000   2.645
 87        0.873   1.772   0.000   2.646
 88        0.874   1.772   0.000   2.646
 89        0.875   1.767   0.000   2.642
 90        0.874   1.772   0.000   2.646
 91        0.875   1.769   0.000   2.644
 92        0.862   1.792   0.000   2.654
 93        0.862   1.783   0.000   2.644
 94        0.861   1.782   0.000   2.643
 95        0.863   1.785   0.000   2.647
 96        0.863   1.788   0.000   2.651
 97        0.861   1.786   0.000   2.647
 98        0.862   1.783   0.000   2.644
 99        0.862   1.792   0.000   2.654
100        0.863   1.789   0.000   2.651
101        0.862   1.782   0.000   2.644
102        0.862   1.782   0.000   2.643
103        0.864   1.779   0.000   2.643
104        0.862   1.781   0.000   2.643
105        0.864   1.789   0.000   2.653
106        0.864   1.784   0.000   2.648
107        0.861   1.784   0.000   2.645
108        0.861   1.788   0.000   2.649
109        0.862   1.784   0.000   2.646
110        0.862   1.786   0.000   2.648
111        0.862   1.784   0.000   2.646
112        0.862   1.782   0.000   2.644
113        0.861   1.787   0.000   2.649
114        0.862   1.785   0.000   2.647
115        0.862   1.788   0.000   2.649
116        0.845   1.788   0.000   2.633
117        1.266   2.575   0.000   3.841
118        1.263   2.583   0.000   3.847
119        1.266   2.579   0.000   3.845
120        1.264   2.583   0.000   3.847
121        1.265   2.584   0.000   3.848
122        1.265   2.575   0.000   3.840
123        1.262   2.583   0.000   3.846
124        1.269   2.581   0.000   3.849
125        1.266   2.561   0.000   3.826
126        1.264   2.579   0.000   3.843
127        1.266   2.576   0.000   3.842
128        1.265   2.553   0.000   3.818
129        1.265   2.576   0.000   3.842
130        1.272   2.552   0.000   3.824
131        1.265   2.556   0.000   3.821
132        1.269   2.574   0.000   3.843
133        1.265   2.576   0.000   3.841
134        1.264   2.584   0.000   3.848
135        1.266   2.579   0.000   3.845
136        1.263   2.582   0.000   3.845
137        1.264   2.581   0.000   3.845
138        1.265   2.575   0.000   3.839
139        1.262   2.585   0.000   3.847
140        1.268   2.578   0.000   3.846
141        1.264   2.584   0.000   3.849
142        1.265   2.576   0.000   3.841
143        1.263   2.581   0.000   3.844
144        1.267   2.579   0.000   3.846
145        1.268   2.574   0.000   3.842
146        1.262   2.587   0.000   3.850
147        1.265   2.577   0.000   3.843
148        1.264   2.579   0.000   3.843
149        1.265   2.573   0.000   3.838
150        1.264   2.582   0.000   3.846
151        1.268   2.576   0.000   3.844
152        1.262   2.582   0.000   3.845
153        1.263   2.582   0.000   3.846
154        1.266   2.575   0.000   3.841
155        1.264   2.582   0.000   3.846
156        1.266   2.578   0.000   3.844
157        1.268   2.578   0.000   3.846
158        1.263   2.577   0.000   3.840
159        1.265   2.571   0.000   3.836
160        1.266   2.579   0.000   3.844
161        1.265   2.573   0.000   3.839
162        1.267   2.577   0.000   3.844
163        1.264   2.579   0.000   3.843
164        1.267   2.569   0.000   3.835
165        1.280   2.560   0.000   3.841
166        1.279   2.566   0.000   3.845
167        1.279   2.565   0.000   3.843
168        1.279   2.566   0.000   3.845
169        1.280   2.569   0.000   3.848
170        1.279   2.561   0.000   3.840
171        1.279   2.565   0.000   3.844
172        1.281   2.566   0.000   3.847
173        1.282   2.567   0.000   3.849
174        1.278   2.567   0.000   3.845
175        1.279   2.565   0.000   3.843
176        1.281   2.568   0.000   3.849
177        1.279   2.568   0.000   3.847
178        1.280   2.562   0.000   3.842
179        1.280   2.569   0.000   3.849
180        1.280   2.565   0.000   3.845
181        1.280   2.560   0.000   3.840
182        1.279   2.567   0.000   3.846
183        1.279   2.566   0.000   3.844
184        1.279   2.565   0.000   3.843
185        1.279   2.567   0.000   3.846
186        1.279   2.560   0.000   3.839
187        1.278   2.565   0.000   3.844
188        1.280   2.565   0.000   3.845
189        1.279   2.566   0.000   3.845
190        1.278   2.564   0.000   3.842
191        1.278   2.566   0.000   3.844
192        1.280   2.563   0.000   3.843
193        1.280   2.563   0.000   3.843
194        1.279   2.566   0.000   3.845
195        1.279   2.561   0.000   3.840
196        1.279   2.566   0.000   3.845
197        1.279   2.560   0.000   3.839
198        1.279   2.567   0.000   3.846
199        1.280   2.563   0.000   3.844
200        1.279   2.564   0.000   3.843
201        1.279   2.566   0.000   3.844
202        1.280   2.560   0.000   3.841
203        1.279   2.566   0.000   3.845
204        1.279   2.565   0.000   3.843
205        1.280   2.561   0.000   3.841
206        1.278   2.564   0.000   3.843
207        1.278   2.560   0.000   3.839
208        1.279   2.562   0.000   3.842
209        1.279   2.561   0.000   3.841
210        1.278   2.566   0.000   3.844
211        1.278   2.567   0.000   3.845
212        1.280   2.557   0.000   3.837
213        1.591   3.626   0.000   5.217
214        1.592   3.615   0.000   5.207
215        1.590   3.626   0.000   5.216
216        1.609   3.079   0.000   4.688
------------------------------------------------
tot      211.706 411.443  10.192 633.340
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.000  -0.000
  2       -0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  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       -0.010  -0.006   0.016  -0.000
 16       -0.001   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       -0.001   0.000   0.000  -0.001
 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        0.011   0.009   0.000   0.020
 41        0.001   0.001   0.000   0.001
 42        0.000   0.001   0.000   0.001
 43        0.001   0.001   0.000   0.002
 44        0.001   0.018   0.000   0.019
 45        0.000   0.001   0.000   0.001
 46        0.000   0.002   0.000   0.002
 47        0.002   0.036   0.000   0.037
 48        0.000   0.007   0.000   0.008
 49        0.000   0.002   0.000   0.002
 50        0.000   0.008   0.000   0.008
 51        0.000   0.004   0.000   0.004
 52       -0.000   0.000   0.000   0.000
 53        0.000   0.001   0.000   0.001
 54        0.000   0.000   0.000   0.001
 55        0.000   0.006   0.000   0.006
 56        0.000   0.001   0.000   0.001
 57        0.000   0.002   0.000   0.002
 58        0.000   0.009   0.000   0.009
 59       -0.000   0.000   0.000   0.000
 60        0.000   0.004   0.000   0.004
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.001   0.012   0.000   0.013
 64        0.000   0.002   0.000   0.002
 65        0.000   0.001   0.000   0.001
 66        0.000   0.004   0.000   0.004
 67        0.000   0.001   0.000   0.001
 68        0.000   0.001   0.000   0.001
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.002   0.000   0.002
 72        0.000   0.001   0.000   0.001
 73        0.000   0.000   0.000   0.000
 74        0.000   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76        0.000   0.002   0.000   0.002
 77        0.000   0.001   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79        0.000   0.009   0.000   0.010
 80        0.000   0.002   0.000   0.002
 81        0.000   0.001   0.000   0.001
 82        0.000   0.007   0.000   0.007
 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   0.002   0.000   0.002
 88        0.000   0.001   0.000   0.001
 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  -0.002   0.000  -0.003
 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   0.001   0.000   0.001
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.001   0.000   0.000
 99       -0.000  -0.001   0.000  -0.001
100        0.000   0.003   0.000   0.003
101        0.000   0.001   0.000   0.001
102        0.000   0.001   0.000   0.001
103        0.001   0.015   0.000   0.015
104        0.000   0.003   0.000   0.003
105        0.000   0.001   0.000   0.001
106        0.000   0.007   0.000   0.007
107        0.000   0.000   0.000   0.000
108       -0.000  -0.001   0.000  -0.001
109       -0.000   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.001  -0.003   0.000  -0.004
112       -0.000   0.000   0.000   0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000  -0.001   0.000  -0.001
115       -0.000  -0.000   0.000  -0.000
116        0.006   0.064   0.000   0.070
117        0.000   0.001   0.000   0.001
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.003   0.000   0.003
121        0.000   0.001   0.000   0.001
122        0.000   0.000   0.000   0.000
123        0.000   0.001   0.000   0.001
124        0.000   0.000   0.000   0.000
125        0.000   0.002   0.000   0.002
126        0.000   0.001   0.000   0.001
127        0.000   0.000   0.000   0.001
128        0.001   0.012   0.000   0.012
129        0.000   0.002   0.000   0.002
130       -0.000  -0.000   0.000  -0.000
131        0.001   0.017   0.000   0.018
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.002   0.000   0.002
153        0.000   0.001   0.000   0.001
154        0.000   0.000   0.000   0.000
155        0.000   0.002   0.000   0.002
156        0.000   0.000   0.000   0.000
157        0.000   0.001   0.000   0.002
158        0.000   0.002   0.000   0.002
159        0.000   0.000   0.000   0.001
160        0.000   0.005   0.000   0.005
161        0.000   0.010   0.000   0.010
162        0.000   0.001   0.000   0.001
163        0.000   0.001   0.000   0.001
164        0.000   0.002   0.000   0.002
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   0.001   0.000   0.001
169        0.000   0.001   0.000   0.001
170       -0.000  -0.000   0.000  -0.000
171        0.000   0.000   0.000   0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000   0.001   0.000   0.002
174        0.000   0.000   0.000   0.001
175        0.000   0.000   0.000   0.000
176        0.000   0.007   0.000   0.007
177        0.000   0.002   0.000   0.002
178        0.000   0.004   0.000   0.004
179        0.001   0.009   0.000   0.010
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   0.001   0.000   0.001
185        0.000   0.001   0.000   0.001
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   0.002   0.000   0.002
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   0.001   0.000   0.001
195       -0.000  -0.000   0.000  -0.000
196        0.000   0.001   0.000   0.001
197       -0.000   0.000   0.000   0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.001   0.000   0.001
201        0.000   0.001   0.000   0.001
202       -0.000  -0.000   0.000  -0.000
203       -0.000  -0.000   0.000  -0.000
204       -0.000   0.000   0.000   0.000
205       -0.000  -0.000   0.000  -0.000
206        0.000   0.001   0.000   0.001
207        0.000   0.000   0.000   0.000
208        0.000   0.013   0.000   0.014
209        0.000   0.009   0.000   0.009
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212        0.000   0.001   0.000   0.001
213       -0.000  -0.000   0.000  -0.000
214       -0.000   0.000   0.000   0.000
215       -0.000   0.000   0.000   0.000
216        0.013   1.062   0.000   1.076
------------------------------------------------
tot        0.032   1.439   0.016   1.486
 

 total amount of memory used by VASP on root node   191820. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      42024. kBytes
   fftplans  :      14502. kBytes
   grid      :      55413. kBytes
   one-center:        342. kBytes
   wavefun   :      49539. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      420.581
                            User time (sec):      417.485
                          System time (sec):        3.096
                         Elapsed time (sec):      423.120
  
                   Maximum memory used (kb):      454544.
                   Average memory used (kb):           0.
  
                          Minor page faults:       269668
                          Major page faults:           10
                 Voluntary context switches:         7594
