 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.03  11:08:54
 running on  140 total cores
 distrk:  each k-point on  140 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   14 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 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 Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     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 Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  5       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Fe  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: Fe  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.500  0.193  0.307-  74 2.01  60 2.11  70 2.11  78 2.41  80 2.42
   2  0.494  0.805  0.695-  75 2.01  61 2.10  71 2.11  81 2.32  79 2.41
   3  0.193  0.193  0.386-  76 2.01  62 2.13  68 2.13  80 2.40  82 2.41
   4  0.796  0.801  0.604-  90 1.65  63 2.03  69 2.04  77 2.14  81 2.61  83 2.65
   5  0.807  0.114  0.307-  72 2.01  66 2.11  64 2.11  82 2.42  78 2.42
   6  0.195  0.889  0.694-  73 2.01  67 2.10  65 2.11  83 2.32  79 2.42
   7  0.640  0.382  0.392-  36 1.09
   8  0.348  0.621  0.608-  35 1.09
   9  0.253  0.105  0.489-  37 1.09
  10  0.755  0.891  0.512-  38 1.09
  11  0.761  0.011  0.117-  39 1.09
  12  0.236  0.987  0.880-  40 1.09
  13  0.751  0.010  0.392-  41 1.09
  14  0.256  0.988  0.608-  42 1.09
  15  0.235  0.384  0.489-  43 1.09
  16  0.754  0.621  0.511-  44 1.09
  17  0.355  0.107  0.117-  45 1.09
  18  0.641  0.893  0.880-  46 1.09
  19  0.977  0.760  0.478-  59 1.10
  20  0.102  0.714  0.418-  59 1.10
  21  0.203  0.779  0.502-  59 1.10
  22  0.104  0.802  0.444-  59 1.10
  23  0.165  0.683  0.605-  61 1.37  35 1.40  31 1.42
  24  0.824  0.320  0.396-  60 1.37  36 1.41  32 1.42
  25  0.431  0.102  0.423-  62 1.37  37 1.40  29 1.42
  26  0.577  0.896  0.579-  63 1.37  38 1.41  30 1.42
  27  0.006  0.076  0.180-  64 1.37  39 1.40  33 1.42
  28  0.990  0.922  0.817-  65 1.37  40 1.41  34 1.42
  29  0.571  0.075  0.396-  66 1.37  41 1.41  25 1.42
  30  0.436  0.923  0.605-  67 1.37  42 1.40  26 1.42
  31  0.997  0.683  0.578-  69 1.37  44 1.41  23 1.42
  32  0.991  0.321  0.423-  68 1.37  43 1.40  24 1.42
  33  0.173  0.103  0.180-  70 1.37  45 1.40  27 1.42
  34  0.823  0.895  0.817-  71 1.37  46 1.41  28 1.42
  35  0.221  0.622  0.588-   8 1.09  47 1.38  23 1.40
  36  0.767  0.381  0.412-   7 1.09  48 1.38  24 1.41
  37  0.361  0.086  0.468-   9 1.09  49 1.38  25 1.40
  38  0.648  0.911  0.534-  10 1.09  50 1.38  26 1.41
  39  0.890  0.032  0.119-  11 1.09  51 1.38  27 1.40
  40  0.107  0.966  0.878-  12 1.09  52 1.38  28 1.41
  41  0.644  0.031  0.412-  13 1.09  53 1.38  29 1.41
  42  0.364  0.967  0.588-  14 1.09  54 1.38  30 1.40
  43  0.106  0.382  0.468-  15 1.09  55 1.38  32 1.40
  44  0.882  0.622  0.533-  16 1.09  56 1.38  31 1.41
  45  0.228  0.087  0.118-  17 1.09  57 1.38  33 1.40
  46  0.768  0.912  0.879-  18 1.09  58 1.38  34 1.41
  47  0.106  0.562  0.544-  35 1.38  84 1.38  56 1.43
  48  0.882  0.441  0.456-  85 1.38  36 1.38  55 1.43
  49  0.433  0.042  0.483-  86 1.38  37 1.38  53 1.43
  50  0.576  0.955  0.517-  87 1.38  38 1.38  54 1.43
  51  0.945  0.016  0.059-  89 1.38  39 1.38  57 1.43
  52  0.052  0.982  0.938-  88 1.38  40 1.38  58 1.42
  53  0.573  0.015  0.456-  87 1.38  41 1.38  49 1.43
  54  0.436  0.982  0.544-  42 1.38  86 1.38  50 1.43
  55  0.049  0.442  0.483-  84 1.38  43 1.38  48 1.43
  56  0.939  0.562  0.517-  85 1.38  44 1.38  47 1.43
  57  0.113  0.043  0.059-  88 1.38  45 1.38  51 1.43
  58  0.884  0.955  0.938-  89 1.38  46 1.38  52 1.42
  59  0.096  0.764  0.461-  20 1.10  19 1.10  21 1.10  22 1.10
  60  0.744  0.253  0.355-  72 1.34  24 1.37   1 2.11
  61  0.246  0.749  0.646-  73 1.34  23 1.37   2 2.10
  62  0.391  0.144  0.398-  74 1.34  25 1.37   3 2.13
  63  0.616  0.856  0.607-  75 1.33  26 1.37   4 2.03
  64  0.992  0.102  0.246-  76 1.34  27 1.37   5 2.11
  65  0.003  0.896  0.751-  77 1.33  28 1.37   6 2.11
  66  0.610  0.101  0.355-  74 1.34  29 1.37   5 2.11
  67  0.395  0.898  0.647-  75 1.34  30 1.37   6 2.10
  68  0.007  0.254  0.398-  72 1.34  32 1.37   3 2.13
  69  0.985  0.750  0.606-  73 1.33  31 1.37   4 2.04
  70  0.254  0.144  0.246-  76 1.34  33 1.37   1 2.11
  71  0.743  0.855  0.751-  77 1.33  34 1.37   2 2.11
  72  0.857  0.216  0.358-  68 1.34  60 1.34   5 2.01
  73  0.135  0.787  0.645-  69 1.33  61 1.34   6 2.01
  74  0.500  0.141  0.358-  62 1.34  66 1.34   1 2.01
  75  0.505  0.858  0.645-  63 1.33  67 1.34   2 2.01
  76  0.142  0.142  0.284-  64 1.34  70 1.34   3 2.01
  77  0.854  0.856  0.713-  71 1.33  65 1.33   4 2.14
  78  0.608  0.108  0.216-   1 2.41   5 2.42
  79  0.390  0.893  0.785-   2 2.41   6 2.42
  80  0.392  0.284  0.392-   3 2.40   1 2.42
  81  0.607  0.714  0.624-   2 2.32   4 2.61
  82  0.001  0.109  0.392-   3 2.41   5 2.42
  83  0.011  0.907  0.621-   6 2.32   4 2.65
  84  0.160  0.502  0.527-  55 1.38  47 1.38
  85  0.828  0.501  0.472-  48 1.38  56 1.38
  86  0.365  0.025  0.527-  49 1.38  54 1.38
  87  0.643  0.971  0.473-  53 1.38  50 1.38
  88  0.165  0.026  0.998-  57 1.38  52 1.38
  89  0.832  0.972  0.999-  51 1.38  58 1.38
  90  0.745  0.757  0.520-   4 1.65
 

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000 -0.000000      2.000000
  0.500000  0.000000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030804  0.003674  0.006363      2.000000
  0.061609  0.007348  0.012726      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    252
   number of dos      NEDOS =    301   number of ions     NIONS =     90
   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=  19341
   dimension x,y,z NGX =    60 NGY =  180 NGZ =  180
   dimension x,y,z NGXF=   120 NGYF=  360 NGZF=  360
   support grid    NGXF=   120 NGYF=  360 NGZF=  360
   ions per type =               6  16  37  18   6   7
 NGX,Y,Z   is equivalent  to a cutoff of  12.29, 13.10, 13.10 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.58, 26.20, 26.20 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    60 NGY =  170 NGZ =  170
 SYSTEM =  unknown system                          
 POSCAR =  Fe  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.  15.09 42.48 42.48*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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
 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=  -0.151E-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 =  55.85  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   8.00  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
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     386.0000    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 =  0.99E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.19       271.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.776504  1.467379  8.203744  0.602958
  Thomas-Fermi vector in A             =   1.878995
 
 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           59
 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 :     3617.27
      direct lattice vectors                 reciprocal lattice vectors
     8.115760000  0.000000000  0.000000000     0.123217049  0.014695797  0.025451951
    -2.705670579 22.685720376  0.000000000     0.000000000  0.044080593  0.025447117
    -2.705615076-11.342019704 19.647135592     0.000000000  0.000000000  0.050898005

  length of vectors
     8.115760000 22.846500000 22.846700000     0.126673634  0.050898471  0.050898005


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3617.27
      direct lattice vectors                 reciprocal lattice vectors
     8.115760000  0.000000000  0.000000000     0.123217049  0.014695797  0.025451951
    -2.705670579 22.685720376  0.000000000     0.000000000  0.044080593  0.025447117
    -2.705615076-11.342019704 19.647135592     0.000000000  0.000000000  0.050898005

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03080426  0.00367395  0.00636299       0.500
   0.06160852  0.00734790  0.01272598       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000 -0.00000000       0.500
   0.50000000  0.00000000 -0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.49964763  0.19266022  0.30652000
   0.49403509  0.80527904  0.69471094
   0.19313449  0.19318755  0.38623798
   0.79554801  0.80066447  0.60387836
   0.80716057  0.11385528  0.30674599
   0.19543923  0.88945668  0.69437857
   0.63984619  0.38177540  0.39162248
   0.34846616  0.62066927  0.60783262
   0.25289995  0.10519621  0.48898273
   0.75454670  0.89054868  0.51232659
   0.76103223  0.01053401  0.11726849
   0.23621647  0.98703159  0.87950938
   0.75132606  0.00991508  0.39206428
   0.25558090  0.98754794  0.60759340
   0.23524015  0.38405313  0.48915731
   0.75397150  0.62107528  0.51149797
   0.35545486  0.10652246  0.11704607
   0.64072385  0.89261257  0.88008656
   0.97712847  0.76035063  0.47783658
   0.10198561  0.71415874  0.41778762
   0.20349932  0.77905010  0.50242133
   0.10415307  0.80187988  0.44431617
   0.16479142  0.68261058  0.60499303
   0.82406035  0.32021095  0.39561085
   0.43121215  0.10249679  0.42312071
   0.57691118  0.89574070  0.57898974
   0.00608428  0.07615934  0.17963993
   0.99042082  0.92169571  0.81723109
   0.57114251  0.07539221  0.39573962
   0.43630970  0.92297755  0.60548216
   0.99745840  0.68296502  0.57838406
   0.99141139  0.32065478  0.42313140
   0.17311674  0.10340171  0.17957580
   0.82327571  0.89542475  0.81740516
   0.22063698  0.62172811  0.58832291
   0.76748478  0.38097895  0.41165085
   0.36066893  0.08578737  0.46773841
   0.64802212  0.91125628  0.53357651
   0.88982893  0.03152273  0.11860813
   0.10723745  0.96628126  0.87820130
   0.64357298  0.03072179  0.41196947
   0.36421311  0.96698618  0.58841707
   0.10621755  0.38209830  0.46779898
   0.88175403  0.62185100  0.53296573
   0.22801922  0.08691309  0.11845035
   0.76823697  0.91193460  0.87852196
   0.10587761  0.56214401  0.54403554
   0.88151611  0.44117988  0.45561756
   0.43321992  0.04193447  0.48341245
   0.57551183  0.95461202  0.51695831
   0.94525696  0.01562900  0.05879687
   0.05162829  0.98249345  0.93801562
   0.57313028  0.01456253  0.45593567
   0.43555019  0.98212022  0.54418569
   0.04891726  0.44154116  0.48336359
   0.93869661  0.56209220  0.51650735
   0.11250583  0.04299000  0.05869405
   0.88433419  0.95543206  0.93815253
   0.09646671  0.76373549  0.46055110
   0.74447729  0.25347947  0.35483137
   0.24628462  0.74892249  0.64612268
   0.39089919  0.14362039  0.39774857
   0.61598463  0.85629700  0.60667011
   0.99215132  0.10180969  0.24623182
   0.00346757  0.89562995  0.75058066
   0.61011025  0.10125813  0.35488685
   0.39522439  0.89809485  0.64677622
   0.00661696  0.25418608  0.39784222
   0.98467469  0.74995438  0.60589697
   0.25381156  0.14439954  0.24615700
   0.74281174  0.85479459  0.75089368
   0.85727143  0.21618329  0.35762974
   0.13478907  0.78701244  0.64475149
   0.50019564  0.14136742  0.35760226
   0.50466832  0.85843164  0.64549969
   0.14185013  0.14193879  0.28384748
   0.85387815  0.85610313  0.71265757
   0.60779437  0.10777592  0.21561718
   0.39018309  0.89261460  0.78520454
   0.39161780  0.28361733  0.39227347
   0.60685924  0.71381358  0.62386906
   0.00057577  0.10864628  0.39233658
   0.01059246  0.90695511  0.62137964
   0.16034918  0.50203004  0.52702899
   0.82769112  0.50121904  0.47191816
   0.36468587  0.02516467  0.52697656
   0.64305709  0.97097658  0.47258543
   0.16507279  0.02619955  0.99836589
   0.83197417  0.97208775  0.99860969
   0.74549753  0.75692144  0.52002186
 
 position of ions in cartesian coordinates  (Angst):
   2.70442000  0.89408000  6.02224000
  -0.04897000 10.38891000 13.64908000
  -0.00028000  0.00188000  7.58847000
   2.65628000 11.31445000 11.86448000
   5.41273000 -0.89623000  6.02668000
  -2.69916000 12.30231000 13.64255000
   3.10030000  4.21906000  7.69426000
  -0.49582000  7.18628000 11.94217000
   0.44485000 -3.15960000  9.60711000
   2.32803000 14.39192000 10.06575000
   5.83057000 -1.09109000  2.30399000
  -3.13312000 12.41611000 17.27984000
   5.00998000 -4.22187000  7.70294000
  -2.24166000 15.51190000 11.93747000
  -0.45344000  3.16449000  9.61054000
   3.05471000  8.28812000 10.04947000
   2.27989000  1.08900000  2.29962000
   0.40367000 10.26760000 17.29118000
   4.58004000 11.82947000  9.38812000
  -2.23496000 11.46265000  8.20833000
  -1.81566000 11.97484000  9.87114000
  -2.52649000 13.15178000  8.72954000
  -2.14639000  8.62367000 11.88638000
   4.75112000  2.77719000  7.77262000
   2.07749000 -2.47383000  8.31311000
   0.69197000 13.75361000 11.37549000
  -0.64272000 -0.30975000  3.52941000
   3.33310000 11.64028000 16.05625000
   3.36055000 -2.77816000  7.77515000
  -0.59449000 14.07102000 11.89599000
   4.68237000  8.93351000 11.36359000
   6.03364000  2.47512000  8.31332000
   0.63934000  0.30899000  3.52815000
   2.04720000 11.04233000 16.05967000
  -1.48333000  7.43158000 11.55886000
   4.08415000  3.97383000  8.08776000
   1.42947000 -3.35895000  9.18972000
   1.34998000 14.62067000 10.48325000
   6.81544000 -0.63014000  2.33031000
  -4.12020000 11.96021000 17.25414000
   4.02533000 -3.97562000  8.09402000
  -1.25251000 15.26294000 11.56071000
  -1.43748000  3.36239000  9.19091000
   4.03158000  8.06223000 10.47125000
   1.29491000  0.62822000  2.32721000
   1.39049000 10.72368000 17.26044000
  -2.13365000  6.58218000 10.68874000
   4.72776000  4.84086000  8.95158000
   2.09452000 -4.53156000  9.49767000
   0.68916000 15.79271000 10.15675000
   7.47011000 -0.31232000  1.15519000
  -4.77721000 11.64958000 18.42932000
   3.37840000 -4.84087000  8.95783000
  -0.59483000 16.10794000 10.69169000
  -2.10546000  4.53436000  9.49671000
   4.69993000  6.89323000 10.14789000
   0.63795000  0.30955000  1.15317000
   2.05368000 11.03412000 18.43201000
  -2.52959000 12.10231000  9.04851000
   4.39613000  1.72586000  6.97142000
  -1.77571000  9.66151000 12.69446000
   1.70770000 -1.25314000  7.81462000
   1.04091000 12.54485000 11.91933000
   7.11039000 -0.48314000  4.83775000
  -4.42592000 11.80491000 14.74676000
   3.71735000 -1.72802000  6.97251000
  -0.97233000 13.03818000 12.70730000
  -1.71045000  1.25406000  7.81646000
   4.32293000 10.14116000 11.90414000
   1.00317000  0.48389000  4.83628000
   1.68406000 10.87498000 14.75291000
   5.40488000  0.84803000  7.02640000
  -2.77993000 10.54116000 12.66752000
   2.70944000 -0.84891000  7.02586000
   0.02666000 12.15287000 12.68222000
  -0.00080000  0.00058000  5.57679000
   2.68536000 11.33834000 14.00168000
   4.05773000 -0.00056000  4.23626000
  -1.37295000 11.34380000 15.42702000
   1.34956000  1.98489000  7.70705000
   1.30583000  9.11744000 12.25724000
  -1.35080000 -1.98517000  7.70829000
  -4.04917000 13.52723000 12.20833000
  -1.48291000  5.41134000 10.35461000
   4.08438000  6.01801000  9.27184000
   1.46582000 -5.40610000 10.35358000
   1.31312000 16.66723000  9.28495000
  -1.43239000-10.72913000 19.61503000
   1.42010000 10.72626000 19.61982000
   2.59532000 11.27321000 10.21694000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   97393
 k-point  2 :   0.2500 0.0000-0.0000  plane waves:   97457
 k-point  3 :   0.5000 0.0000-0.0000  plane waves:   97438

 maximum and minimum number of plane-waves per node :      9758     9728

 maximum number of plane-waves:     97457
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   42   IZMAX=   42
   IXMIN=  -15   IYMIN=  -42   IZMIN=  -42

 WARNING: aliasing errors must be expected set NGX to  62 to avoid them
 NGY is ok and might be reduce to 170
 NGZ is ok and might be reduce to 170
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   160875. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39344. kBytes
   fftplans  :      10064. kBytes
   grid      :      30170. kBytes
   one-center:        279. kBytes
   wavefun   :      51018. kBytes
 
     INWAV:  cpu time    8.9517: real time    9.0276
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 85   NGZ = 85
  (NGX  =120   NGY  =360   NGZ  =360)
  gives a total of 223975 points

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


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


 Maximum index for augmentation-charges          782 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.115
 Maximum number of real-space cells 5x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0080: real time    0.0103


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


    POTLOK:  cpu time    0.4440: real time    0.4528
    SETDIJ:  cpu time    0.0378: real time    0.0438
    TRIAL :  cpu time    7.8245: real time    7.9018
    CORREC:  cpu time    3.0061: real time    3.0102
    CHARGE:  cpu time    0.7572: real time    0.7585
    --------------------------------------------
      LOOP:  cpu time   12.0914: real time   12.1896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6469756E+03  (-0.1191432E-05)
 number of electron     385.9999988 magnetization      24.0000001
 augmentation part       31.6516692 magnetization      15.7322549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       218.56578596
  Ewald energy   TEWEN  =     43134.35644926
  -Hartree energ DENC   =    -60264.51671684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1271.72127628
  PAW double counting   =     35501.82449815   -35626.20701349
  entropy T*S    EENTRO =        -0.00049498
  eigenvalues    EBANDS =     -4339.39256257
  atomic energy  EATOM  =     19456.67316422
  ---------------------------------------------------
  free energy    TOTEN  =      -646.97561690 eV

  energy without entropy =     -646.97512191  energy(sigma->0) =     -646.97536940


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




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


    POTLOK:  cpu time    0.6280: real time    0.6294
    SETDIJ:  cpu time    0.0189: real time    0.0189
    TRIAL :  cpu time    7.7937: real time    7.7971
    CORREC:  cpu time    3.0178: real time    3.0335
    CHARGE:  cpu time    0.7580: real time    0.7584
    --------------------------------------------
      LOOP:  cpu time   12.2175: real time   12.2388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1174758E-05  (-0.3785201E-06)
 number of electron     385.9999988 magnetization      24.0000001
 augmentation part       31.6516033 magnetization      15.7322555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       218.56578596
  Ewald energy   TEWEN  =     43134.35644926
  -Hartree energ DENC   =    -60264.53952562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1271.72131182
  PAW double counting   =     35501.82722973   -35626.21025070
  entropy T*S    EENTRO =        -0.00049435
  eigenvalues    EBANDS =     -4339.36928775
  atomic energy  EATOM  =     19456.67316422
  ---------------------------------------------------
  free energy    TOTEN  =      -646.97561807 eV

  energy without entropy =     -646.97512372  energy(sigma->0) =     -646.97537090


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




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


    POTLOK:  cpu time    0.4326: real time    0.4330
    SETDIJ:  cpu time    0.0199: real time    0.0199
    TRIAL :  cpu time    7.8441: real time    7.8511
    CORREC:  cpu time    3.0257: real time    3.0272
    CHARGE:  cpu time    0.7578: real time    0.7582
    --------------------------------------------
      LOOP:  cpu time   12.0811: real time   12.0906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3807218E-06  (-0.2292579E-06)
 number of electron     385.9999988 magnetization      24.0000001
 augmentation part       31.6515941 magnetization      15.7322397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       218.56578596
  Ewald energy   TEWEN  =     43134.35644926
  -Hartree energ DENC   =    -60264.52649297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1271.72115757
  PAW double counting   =     35501.80730117   -35626.18925134
  entropy T*S    EENTRO =        -0.00049249
  eigenvalues    EBANDS =     -4339.38323797
  atomic energy  EATOM  =     19456.67316422
  ---------------------------------------------------
  free energy    TOTEN  =      -646.97561845 eV

  energy without entropy =     -646.97512596  energy(sigma->0) =     -646.97537221


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


  average scaling for gradient   1.0145


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -52.8621       2 -52.9655       3 -52.8676       4 -52.8496       5 -52.8634
       6 -52.9633       7 -41.0511       8 -40.8818       9 -41.0643      10 -40.7915
      11 -41.0948      12 -41.0510      13 -41.0552      14 -40.9003      15 -41.0593
      16 -40.7698      17 -41.0948      18 -41.0517      19 -38.8538      20 -39.1098
      21 -39.1588      22 -39.1428      23 -58.4044      24 -58.5317      25 -58.5303
      26 -58.4402      27 -58.5571      28 -58.4336      29 -58.5363      30 -58.4247
      31 -58.4179      32 -58.5300      33 -58.5578      34 -58.4317      35 -57.6160
      36 -57.7635      37 -57.7654      38 -57.6439      39 -57.7993      40 -57.7529
      41 -57.7717      42 -57.6322      43 -57.7626      44 -57.6258      45 -57.8014
      46 -57.7501      47 -59.2880      48 -59.3855      49 -59.3906      50 -59.3017
      51 -59.4236      52 -59.3653      53 -59.3935      54 -59.3076      55 -59.3879
      56 -59.2887      57 -59.4257      58 -59.3655      59 -55.4494      60 -73.3103
      61 -73.2075      62 -73.2941      63 -73.3980      64 -73.3319      65 -73.1898
      66 -73.3107      67 -73.2223      68 -73.2917      69 -73.3579      70 -73.3289
      71 -73.1810      72 -74.0413      73 -73.9851      74 -74.0435      75 -74.0090
      76 -74.0649      77 -73.8998      78 -98.3263      79 -98.3531      80 -98.3339
      81 -97.9351      82 -98.3377      83 -97.8972      84 -80.8333      85 -80.8038
      86 -80.8475      87 -80.8075      88 -80.8707      89 -80.8721      90 -77.6625
 
 
 
 E-fermi :  -2.7192     XC(G=0):  -3.1100     alpha+bet : -2.2939


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8072      1.00000
      2     -26.7614      1.00000
      3     -26.7521      1.00000
      4     -26.2076      1.00000
      5     -26.2039      1.00000
      6     -26.1357      1.00000
      7     -26.1362      1.00000
      8     -26.1180      1.00000
      9     -26.0440      1.00000
     10     -25.9324      1.00000
     11     -25.8804      1.00000
     12     -25.8730      1.00000
     13     -21.0697      1.00000
     14     -21.0449      1.00000
     15     -21.0367      1.00000
     16     -20.9804      1.00000
     17     -20.9719      1.00000
     18     -20.8643      1.00000
     19     -20.7212      1.00000
     20     -20.6708      1.00000
     21     -20.6575      1.00000
     22     -20.3150      1.00000
     23     -20.1032      1.00000
     24     -20.0568      1.00000
     25     -20.0408      1.00000
     26     -18.5547      1.00000
     27     -18.5162      1.00000
     28     -18.5001      1.00000
     29     -18.1941      1.00000
     30     -18.1416      1.00000
     31     -18.1244      1.00000
     32     -18.1000      1.00000
     33     -18.0529      1.00000
     34     -17.9793      1.00000
     35     -17.9722      1.00000
     36     -17.6500      1.00000
     37     -17.6125      1.00000
     38     -17.5363      1.00000
     39     -17.4643      1.00000
     40     -17.4516      1.00000
     41     -17.2028      1.00000
     42     -17.1525      1.00000
     43     -17.1365      1.00000
     44     -15.3570      1.00000
     45     -15.3373      1.00000
     46     -15.3082      1.00000
     47     -15.2898      1.00000
     48     -15.2770      1.00000
     49     -15.2668      1.00000
     50     -15.0598      1.00000
     51     -15.0063      1.00000
     52     -14.9943      1.00000
     53     -14.4404      1.00000
     54     -13.8709      1.00000
     55     -13.8566      1.00000
     56     -13.7365      1.00000
     57     -13.6787      1.00000
     58     -13.6134      1.00000
     59     -13.5981      1.00000
     60     -13.3846      1.00000
     61     -13.3537      1.00000
     62     -13.3355      1.00000
     63     -12.8689      1.00000
     64     -12.8550      1.00000
     65     -12.7407      1.00000
     66     -12.6535      1.00000
     67     -12.5818      1.00000
     68     -12.5570      1.00000
     69     -12.1480      1.00000
     70     -11.9098      1.00000
     71     -11.8990      1.00000
     72     -11.2602      1.00000
     73     -10.9160      1.00000
     74     -10.8959      1.00000
     75     -10.7428      1.00000
     76     -10.6761      1.00000
     77     -10.6461      1.00000
     78     -10.5833      1.00000
     79     -10.5650      1.00000
     80     -10.5443      1.00000
     81     -10.3847      1.00000
     82     -10.3795      1.00000
     83     -10.3620      1.00000
     84     -10.3420      1.00000
     85     -10.3006      1.00000
     86     -10.2596      1.00000
     87     -10.2276      1.00000
     88     -10.1505      1.00000
     89      -9.9458      1.00000
     90      -9.8006      1.00000
     91      -9.7440      1.00000
     92      -9.7316      1.00000
     93      -9.6939      1.00000
     94      -9.6486      1.00000
     95      -9.5617      1.00000
     96      -9.5465      1.00000
     97      -9.4543      1.00000
     98      -9.4354      1.00000
     99      -9.1328      1.00000
    100      -9.0950      1.00000
    101      -9.0578      1.00000
    102      -8.8678      1.00000
    103      -8.8189      1.00000
    104      -8.8110      1.00000
    105      -8.7279      1.00000
    106      -8.6634      1.00000
    107      -8.6468      1.00000
    108      -8.6422      1.00000
    109      -8.6003      1.00000
    110      -8.5774      1.00000
    111      -8.4896      1.00000
    112      -8.4647      1.00000
    113      -8.3999      1.00000
    114      -8.3853      1.00000
    115      -8.3648      1.00000
    116      -8.2167      1.00000
    117      -8.2094      1.00000
    118      -8.0134      1.00000
    119      -7.9836      1.00000
    120      -7.9583      1.00000
    121      -7.8559      1.00000
    122      -7.8484      1.00000
    123      -7.8263      1.00000
    124      -7.7991      1.00000
    125      -7.7667      1.00000
    126      -7.7636      1.00000
    127      -7.5832      1.00000
    128      -7.5639      1.00000
    129      -7.5061      1.00000
    130      -7.3879      1.00000
    131      -7.3321      1.00000
    132      -7.2444      1.00000
    133      -7.2104      1.00000
    134      -7.1091      1.00000
    135      -7.0641      1.00000
    136      -7.0574      1.00000
    137      -6.9801      1.00000
    138      -6.9784      1.00000
    139      -6.9358      1.00000
    140      -6.9105      1.00000
    141      -6.8968      1.00000
    142      -6.8902      1.00000
    143      -6.8738      1.00000
    144      -6.8632      1.00000
    145      -6.8350      1.00000
    146      -6.7880      1.00000
    147      -6.7683      1.00000
    148      -6.7303      1.00000
    149      -6.6943      1.00000
    150      -6.6821      1.00000
    151      -6.6029      1.00000
    152      -6.5393      1.00000
    153      -6.5116      1.00000
    154      -6.4913      1.00000
    155      -6.3904      1.00000
    156      -6.3623      1.00000
    157      -6.3449      1.00000
    158      -6.2599      1.00000
    159      -6.2420      1.00000
    160      -6.1910      1.00000
    161      -6.1477      1.00000
    162      -6.0215      1.00000
    163      -5.9739      1.00000
    164      -5.9515      1.00000
    165      -5.9020      1.00000
    166      -5.8587      1.00000
    167      -5.8537      1.00000
    168      -5.8200      1.00000
    169      -5.5738      1.00000
    170      -5.4910      1.00000
    171      -5.4541      1.00000
    172      -5.3714      1.00000
    173      -5.3177      1.00000
    174      -5.2061      1.00000
    175      -5.1849      1.00000
    176      -5.1714      1.00000
    177      -5.1282      1.00000
    178      -5.0677      1.00000
    179      -5.0296      1.00000
    180      -4.9936      1.00000
    181      -4.8532      1.00000
    182      -4.7873      1.00000
    183      -4.7494      1.00000
    184      -4.7378      1.00000
    185      -4.6390      1.00000
    186      -4.6083      1.00000
    187      -4.4367      1.00000
    188      -4.4188      1.00000
    189      -4.3793      1.00000
    190      -4.2754      1.00000
    191      -4.1159      1.00000
    192      -4.0074      1.00000
    193      -4.0016      1.00000
    194      -3.9795      1.00000
    195      -3.7697      1.00000
    196      -3.6992      1.00000
    197      -3.6531      1.00000
    198      -3.6317      1.00000
    199      -3.5475      1.00000
    200      -3.5306      1.00000
    201      -3.5288      1.00000
    202      -3.4818      1.00000
    203      -3.4402      1.00000
    204      -3.3711      1.00000
    205      -3.3361      1.00000
    206      -1.4100      0.00000
    207      -1.0204      0.00000
    208      -0.9223      0.00000
    209      -0.9081      0.00000
    210      -0.8472      0.00000
    211      -0.7370      0.00000
    212      -0.7169      0.00000
    213       0.3134      0.00000
    214       0.3567      0.00000
    215       0.3731      0.00000
    216       0.6293      0.00000
    217       0.6540      0.00000
    218       0.6587      0.00000
    219       0.7417      0.00000
    220       0.7839      0.00000
    221       0.8127      0.00000
    222       0.8248      0.00000
    223       1.0421      0.00000
    224       1.1273      0.00000
    225       1.1564      0.00000
    226       1.3221      0.00000
    227       1.4755      0.00000
    228       1.4935      0.00000
    229       1.5346      0.00000
    230       1.5875      0.00000
    231       1.5977      0.00000
    232       1.7089      0.00000
    233       1.8189      0.00000
    234       1.9996      0.00000
    235       2.0365      0.00000
    236       2.0541      0.00000
    237       2.1037      0.00000
    238       2.1152      0.00000
    239       2.1956      0.00000
    240       2.2702      0.00000
    241       2.3457      0.00000
    242       2.4399      0.00000
    243       2.5818      0.00000
    244       2.6012      0.00000
    245       2.7281      0.00000
    246       2.7958      0.00000
    247       2.8110      0.00000
    248       2.8563      0.00000
    249       2.8811      0.00000
    250       2.9188      0.00000
    251       3.0622      0.00000
    252       3.2661      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.8072      1.00000
      2     -26.7614      1.00000
      3     -26.7521      1.00000
      4     -26.2012      1.00000
      5     -26.1969      1.00000
      6     -26.1476      1.00000
      7     -26.1425      1.00000
      8     -26.1135      1.00000
      9     -26.0438      1.00000
     10     -25.9325      1.00000
     11     -25.8804      1.00000
     12     -25.8730      1.00000
     13     -21.0669      1.00000
     14     -21.0362      1.00000
     15     -21.0300      1.00000
     16     -20.9973      1.00000
     17     -20.9688      1.00000
     18     -20.8799      1.00000
     19     -20.7203      1.00000
     20     -20.6697      1.00000
     21     -20.6579      1.00000
     22     -20.3141      1.00000
     23     -20.1010      1.00000
     24     -20.0559      1.00000
     25     -20.0408      1.00000
     26     -18.5501      1.00000
     27     -18.5153      1.00000
     28     -18.4972      1.00000
     29     -18.2020      1.00000
     30     -18.1466      1.00000
     31     -18.1316      1.00000
     32     -18.0756      1.00000
     33     -18.0438      1.00000
     34     -17.9992      1.00000
     35     -17.9561      1.00000
     36     -17.6488      1.00000
     37     -17.6069      1.00000
     38     -17.5261      1.00000
     39     -17.4805      1.00000
     40     -17.4664      1.00000
     41     -17.1951      1.00000
     42     -17.1423      1.00000
     43     -17.1303      1.00000
     44     -15.3535      1.00000
     45     -15.3378      1.00000
     46     -15.3149      1.00000
     47     -15.2865      1.00000
     48     -15.2721      1.00000
     49     -15.2628      1.00000
     50     -15.0603      1.00000
     51     -15.0067      1.00000
     52     -14.9949      1.00000
     53     -14.4405      1.00000
     54     -13.8608      1.00000
     55     -13.8471      1.00000
     56     -13.7590      1.00000
     57     -13.6905      1.00000
     58     -13.6266      1.00000
     59     -13.6118      1.00000
     60     -13.4083      1.00000
     61     -13.3674      1.00000
     62     -13.3444      1.00000
     63     -12.8621      1.00000
     64     -12.8463      1.00000
     65     -12.7629      1.00000
     66     -12.6334      1.00000
     67     -12.6095      1.00000
     68     -12.5659      1.00000
     69     -12.1110      1.00000
     70     -11.9442      1.00000
     71     -11.9268      1.00000
     72     -11.1996      1.00000
     73     -10.9511      1.00000
     74     -10.9228      1.00000
     75     -10.7094      1.00000
     76     -10.6821      1.00000
     77     -10.6445      1.00000
     78     -10.5884      1.00000
     79     -10.5341      1.00000
     80     -10.5192      1.00000
     81     -10.4287      1.00000
     82     -10.4012      1.00000
     83     -10.3639      1.00000
     84     -10.3312      1.00000
     85     -10.3063      1.00000
     86     -10.2574      1.00000
     87     -10.1725      1.00000
     88     -10.1518      1.00000
     89      -9.9716      1.00000
     90      -9.7938      1.00000
     91      -9.7355      1.00000
     92      -9.7297      1.00000
     93      -9.6847      1.00000
     94      -9.6035      1.00000
     95      -9.5490      1.00000
     96      -9.5414      1.00000
     97      -9.4823      1.00000
     98      -9.4117      1.00000
     99      -9.1287      1.00000
    100      -9.0896      1.00000
    101      -9.0616      1.00000
    102      -8.8678      1.00000
    103      -8.8187      1.00000
    104      -8.8109      1.00000
    105      -8.7234      1.00000
    106      -8.6774      1.00000
    107      -8.6551      1.00000
    108      -8.6410      1.00000
    109      -8.6265      1.00000
    110      -8.6181      1.00000
    111      -8.4652      1.00000
    112      -8.4316      1.00000
    113      -8.3929      1.00000
    114      -8.3324      1.00000
    115      -8.2828      1.00000
    116      -8.1556      1.00000
    117      -8.0762      1.00000
    118      -8.0376      1.00000
    119      -7.9956      1.00000
    120      -7.9571      1.00000
    121      -7.9006      1.00000
    122      -7.8643      1.00000
    123      -7.8088      1.00000
    124      -7.7938      1.00000
    125      -7.7754      1.00000
    126      -7.7553      1.00000
    127      -7.7246      1.00000
    128      -7.5122      1.00000
    129      -7.4454      1.00000
    130      -7.3238      1.00000
    131      -7.3025      1.00000
    132      -7.2721      1.00000
    133      -7.2142      1.00000
    134      -7.1601      1.00000
    135      -7.1173      1.00000
    136      -7.0919      1.00000
    137      -7.0730      1.00000
    138      -7.0657      1.00000
    139      -7.0311      1.00000
    140      -6.9940      1.00000
    141      -6.9427      1.00000
    142      -6.9227      1.00000
    143      -6.9003      1.00000
    144      -6.8701      1.00000
    145      -6.8469      1.00000
    146      -6.8118      1.00000
    147      -6.7184      1.00000
    148      -6.6930      1.00000
    149      -6.6693      1.00000
    150      -6.6413      1.00000
    151      -6.6065      1.00000
    152      -6.5420      1.00000
    153      -6.4956      1.00000
    154      -6.4488      1.00000
    155      -6.4047      1.00000
    156      -6.3829      1.00000
    157      -6.3071      1.00000
    158      -6.2448      1.00000
    159      -6.1929      1.00000
    160      -6.1050      1.00000
    161      -6.0597      1.00000
    162      -6.0471      1.00000
    163      -6.0146      1.00000
    164      -5.9387      1.00000
    165      -5.8817      1.00000
    166      -5.8618      1.00000
    167      -5.8011      1.00000
    168      -5.7517      1.00000
    169      -5.5781      1.00000
    170      -5.5102      1.00000
    171      -5.4345      1.00000
    172      -5.3907      1.00000
    173      -5.3616      1.00000
    174      -5.1886      1.00000
    175      -5.1769      1.00000
    176      -5.1434      1.00000
    177      -5.1201      1.00000
    178      -5.0662      1.00000
    179      -5.0333      1.00000
    180      -5.0089      1.00000
    181      -4.8800      1.00000
    182      -4.8225      1.00000
    183      -4.7601      1.00000
    184      -4.7485      1.00000
    185      -4.7065      1.00000
    186      -4.6238      1.00000
    187      -4.4634      1.00000
    188      -4.4028      1.00000
    189      -4.3336      1.00000
    190      -4.2372      1.00000
    191      -4.1332      1.00000
    192      -4.0185      1.00000
    193      -3.9865      1.00000
    194      -3.9626      1.00000
    195      -3.7647      1.00000
    196      -3.6988      1.00000
    197      -3.6631      1.00000
    198      -3.6505      1.00000
    199      -3.6079      1.00000
    200      -3.5449      1.00000
    201      -3.5051      1.00000
    202      -3.5000      1.00000
    203      -3.4671      1.00000
    204      -3.4344      1.00000
    205      -3.3060      1.00000
    206      -1.4025      0.00000
    207      -0.9978      0.00000
    208      -0.9260      0.00000
    209      -0.9112      0.00000
    210      -0.8231      0.00000
    211      -0.7466      0.00000
    212      -0.7107      0.00000
    213       0.3114      0.00000
    214       0.3473      0.00000
    215       0.3611      0.00000
    216       0.5707      0.00000
    217       0.5904      0.00000
    218       0.6577      0.00000
    219       0.7287      0.00000
    220       0.7865      0.00000
    221       0.8605      0.00000
    222       0.8954      0.00000
    223       1.1106      0.00000
    224       1.2026      0.00000
    225       1.2397      0.00000
    226       1.3817      0.00000
    227       1.4949      0.00000
    228       1.5440      0.00000
    229       1.5535      0.00000
    230       1.5846      0.00000
    231       1.5996      0.00000
    232       1.6939      0.00000
    233       1.8399      0.00000
    234       1.9615      0.00000
    235       2.0257      0.00000
    236       2.0570      0.00000
    237       2.0975      0.00000
    238       2.2012      0.00000
    239       2.2197      0.00000
    240       2.2787      0.00000
    241       2.2901      0.00000
    242       2.3681      0.00000
    243       2.4324      0.00000
    244       2.5038      0.00000
    245       2.6061      0.00000
    246       2.7141      0.00000
    247       2.7674      0.00000
    248       2.7877      0.00000
    249       2.8421      0.00000
    250       2.8553      0.00000
    251       2.9911      0.00000
    252       3.0729      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.8072      1.00000
      2     -26.7614      1.00000
      3     -26.7520      1.00000
      4     -26.1929      1.00000
      5     -26.1859      1.00000
      6     -26.1614      1.00000
      7     -26.1509      1.00000
      8     -26.1109      1.00000
      9     -26.0436      1.00000
     10     -25.9325      1.00000
     11     -25.8804      1.00000
     12     -25.8730      1.00000
     13     -21.0561      1.00000
     14     -21.0261      1.00000
     15     -21.0238      1.00000
     16     -21.0166      1.00000
     17     -20.9733      1.00000
     18     -20.8940      1.00000
     19     -20.7195      1.00000
     20     -20.6684      1.00000
     21     -20.6584      1.00000
     22     -20.3133      1.00000
     23     -20.0987      1.00000
     24     -20.0551      1.00000
     25     -20.0408      1.00000
     26     -18.5443      1.00000
     27     -18.5181      1.00000
     28     -18.4914      1.00000
     29     -18.2103      1.00000
     30     -18.1509      1.00000
     31     -18.1359      1.00000
     32     -18.0421      1.00000
     33     -18.0358      1.00000
     34     -18.0228      1.00000
     35     -17.9480      1.00000
     36     -17.6474      1.00000
     37     -17.6011      1.00000
     38     -17.5087      1.00000
     39     -17.4953      1.00000
     40     -17.4887      1.00000
     41     -17.1897      1.00000
     42     -17.1333      1.00000
     43     -17.1223      1.00000
     44     -15.3520      1.00000
     45     -15.3405      1.00000
     46     -15.3152      1.00000
     47     -15.2831      1.00000
     48     -15.2701      1.00000
     49     -15.2581      1.00000
     50     -15.0607      1.00000
     51     -15.0072      1.00000
     52     -14.9954      1.00000
     53     -14.4406      1.00000
     54     -13.8497      1.00000
     55     -13.8287      1.00000
     56     -13.7907      1.00000
     57     -13.7033      1.00000
     58     -13.6405      1.00000
     59     -13.6233      1.00000
     60     -13.4433      1.00000
     61     -13.3801      1.00000
     62     -13.3426      1.00000
     63     -12.8564      1.00000
     64     -12.8277      1.00000
     65     -12.7908      1.00000
     66     -12.6555      1.00000
     67     -12.6008      1.00000
     68     -12.5705      1.00000
     69     -12.0484      1.00000
     70     -12.0064      1.00000
     71     -11.9528      1.00000
     72     -11.0926      1.00000
     73     -11.0306      1.00000
     74     -10.9402      1.00000
     75     -10.7221      1.00000
     76     -10.6792      1.00000
     77     -10.5919      1.00000
     78     -10.5729      1.00000
     79     -10.5308      1.00000
     80     -10.5040      1.00000
     81     -10.4526      1.00000
     82     -10.4338      1.00000
     83     -10.3648      1.00000
     84     -10.3292      1.00000
     85     -10.3130      1.00000
     86     -10.2565      1.00000
     87     -10.1583      1.00000
     88     -10.0865      1.00000
     89     -10.0267      1.00000
     90      -9.7900      1.00000
     91      -9.7333      1.00000
     92      -9.7238      1.00000
     93      -9.6762      1.00000
     94      -9.5661      1.00000
     95      -9.5486      1.00000
     96      -9.5246      1.00000
     97      -9.4956      1.00000
     98      -9.4602      1.00000
     99      -9.1252      1.00000
    100      -9.0821      1.00000
    101      -9.0672      1.00000
    102      -8.8674      1.00000
    103      -8.8181      1.00000
    104      -8.8102      1.00000
    105      -8.7158      1.00000
    106      -8.6527      1.00000
    107      -8.6373      1.00000
    108      -8.6307      1.00000
    109      -8.6024      1.00000
    110      -8.5165      1.00000
    111      -8.3911      1.00000
    112      -8.3523      1.00000
    113      -8.3235      1.00000
    114      -8.2996      1.00000
    115      -8.2949      1.00000
    116      -8.2605      1.00000
    117      -8.2545      1.00000
    118      -7.9992      1.00000
    119      -7.9907      1.00000
    120      -7.9317      1.00000
    121      -7.8819      1.00000
    122      -7.8648      1.00000
    123      -7.7978      1.00000
    124      -7.7672      1.00000
    125      -7.7642      1.00000
    126      -7.7532      1.00000
    127      -7.7113      1.00000
    128      -7.5002      1.00000
    129      -7.3838      1.00000
    130      -7.3798      1.00000
    131      -7.3242      1.00000
    132      -7.2698      1.00000
    133      -7.2448      1.00000
    134      -7.2175      1.00000
    135      -7.1825      1.00000
    136      -7.1503      1.00000
    137      -7.1415      1.00000
    138      -7.1021      1.00000
    139      -7.0581      1.00000
    140      -7.0209      1.00000
    141      -6.9841      1.00000
    142      -6.9578      1.00000
    143      -6.8955      1.00000
    144      -6.8492      1.00000
    145      -6.8255      1.00000
    146      -6.8162      1.00000
    147      -6.7609      1.00000
    148      -6.6952      1.00000
    149      -6.6834      1.00000
    150      -6.6248      1.00000
    151      -6.5742      1.00000
    152      -6.5601      1.00000
    153      -6.4974      1.00000
    154      -6.4423      1.00000
    155      -6.3883      1.00000
    156      -6.3095      1.00000
    157      -6.2743      1.00000
    158      -6.2686      1.00000
    159      -6.1919      1.00000
    160      -6.1429      1.00000
    161      -6.0347      1.00000
    162      -6.0214      1.00000
    163      -5.9382      1.00000
    164      -5.9110      1.00000
    165      -5.8965      1.00000
    166      -5.8516      1.00000
    167      -5.7172      1.00000
    168      -5.6992      1.00000
    169      -5.6253      1.00000
    170      -5.4902      1.00000
    171      -5.4143      1.00000
    172      -5.4109      1.00000
    173      -5.3755      1.00000
    174      -5.2018      1.00000
    175      -5.1981      1.00000
    176      -5.1265      1.00000
    177      -5.0521      1.00000
    178      -5.0467      1.00000
    179      -5.0015      1.00000
    180      -4.9837      1.00000
    181      -4.9614      1.00000
    182      -4.8690      1.00000
    183      -4.8303      1.00000
    184      -4.7632      1.00000
    185      -4.7053      1.00000
    186      -4.6187      1.00000
    187      -4.5111      1.00000
    188      -4.4153      1.00000
    189      -4.2448      1.00000
    190      -4.2184      1.00000
    191      -4.1835      1.00000
    192      -4.0146      1.00000
    193      -3.9757      1.00000
    194      -3.9514      1.00000
    195      -3.7559      1.00000
    196      -3.7513      1.00000
    197      -3.6840      1.00000
    198      -3.6696      1.00000
    199      -3.5973      1.00000
    200      -3.5639      1.00000
    201      -3.5587      1.00000
    202      -3.4952      1.00000
    203      -3.4821      1.00000
    204      -3.4324      1.00000
    205      -3.3154      1.00000
    206      -1.3937      0.00000
    207      -0.9617      0.00000
    208      -0.9388      0.00000
    209      -0.9167      0.00000
    210      -0.7930      0.00000
    211      -0.7631      0.00000
    212      -0.7063      0.00000
    213       0.3059      0.00000
    214       0.3393      0.00000
    215       0.3474      0.00000
    216       0.5187      0.00000
    217       0.5392      0.00000
    218       0.6409      0.00000
    219       0.6886      0.00000
    220       0.7575      0.00000
    221       0.9003      0.00000
    222       1.2040      0.00000
    223       1.2214      0.00000
    224       1.2787      0.00000
    225       1.3321      0.00000
    226       1.3340      0.00000
    227       1.4214      0.00000
    228       1.5508      0.00000
    229       1.5734      0.00000
    230       1.5875      0.00000
    231       1.6360      0.00000
    232       1.7056      0.00000
    233       1.8204      0.00000
    234       1.9039      0.00000
    235       1.9991      0.00000
    236       2.0726      0.00000
    237       2.1038      0.00000
    238       2.1549      0.00000
    239       2.2126      0.00000
    240       2.2472      0.00000
    241       2.3057      0.00000
    242       2.3223      0.00000
    243       2.3469      0.00000
    244       2.3812      0.00000
    245       2.6164      0.00000
    246       2.6646      0.00000
    247       2.7023      0.00000
    248       2.7365      0.00000
    249       2.7754      0.00000
    250       2.8122      0.00000
    251       2.8847      0.00000
    252       3.0764      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7983      1.00000
      2     -26.7477      1.00000
      3     -26.7383      1.00000
      4     -26.1523      1.00000
      5     -26.1381      1.00000
      6     -26.0793      1.00000
      7     -26.0711      1.00000
      8     -26.0527      1.00000
      9     -26.0062      1.00000
     10     -25.9229      1.00000
     11     -25.8657      1.00000
     12     -25.8581      1.00000
     13     -21.0023      1.00000
     14     -20.9766      1.00000
     15     -20.9720      1.00000
     16     -20.9159      1.00000
     17     -20.9160      1.00000
     18     -20.8019      1.00000
     19     -20.7077      1.00000
     20     -20.6529      1.00000
     21     -20.6397      1.00000
     22     -20.0860      1.00000
     23     -20.0348      1.00000
     24     -20.0159      1.00000
     25     -19.3713      1.00000
     26     -18.5194      1.00000
     27     -18.4732      1.00000
     28     -18.4552      1.00000
     29     -18.1827      1.00000
     30     -18.1248      1.00000
     31     -18.1118      1.00000
     32     -17.8932      1.00000
     33     -17.8590      1.00000
     34     -17.7930      1.00000
     35     -17.7852      1.00000
     36     -17.5379      1.00000
     37     -17.4748      1.00000
     38     -17.4522      1.00000
     39     -17.3459      1.00000
     40     -17.3141      1.00000
     41     -17.1830      1.00000
     42     -17.1360      1.00000
     43     -17.1216      1.00000
     44     -15.3344      1.00000
     45     -15.3118      1.00000
     46     -15.2756      1.00000
     47     -15.2671      1.00000
     48     -15.2397      1.00000
     49     -15.2273      1.00000
     50     -15.0472      1.00000
     51     -14.9867      1.00000
     52     -14.9747      1.00000
     53     -14.4333      1.00000
     54     -13.8258      1.00000
     55     -13.8105      1.00000
     56     -13.6974      1.00000
     57     -13.6548      1.00000
     58     -13.5876      1.00000
     59     -13.5754      1.00000
     60     -13.3210      1.00000
     61     -13.2898      1.00000
     62     -13.2793      1.00000
     63     -12.8287      1.00000
     64     -12.8145      1.00000
     65     -12.7058      1.00000
     66     -12.5704      1.00000
     67     -12.5309      1.00000
     68     -12.5084      1.00000
     69     -12.0573      1.00000
     70     -11.8544      1.00000
     71     -11.8338      1.00000
     72     -11.1413      1.00000
     73     -10.8136      1.00000
     74     -10.8073      1.00000
     75     -10.6373      1.00000
     76     -10.6091      1.00000
     77     -10.5773      1.00000
     78     -10.5155      1.00000
     79     -10.5090      1.00000
     80     -10.4932      1.00000
     81     -10.3513      1.00000
     82     -10.3222      1.00000
     83     -10.2778      1.00000
     84     -10.2650      1.00000
     85     -10.2566      1.00000
     86     -10.1987      1.00000
     87     -10.1667      1.00000
     88     -10.0970      1.00000
     89      -9.8966      1.00000
     90      -9.7857      1.00000
     91      -9.7279      1.00000
     92      -9.7185      1.00000
     93      -9.6786      1.00000
     94      -9.5680      1.00000
     95      -9.5403      1.00000
     96      -9.5249      1.00000
     97      -9.3719      1.00000
     98      -9.3433      1.00000
     99      -9.1099      1.00000
    100      -9.0715      1.00000
    101      -9.0389      1.00000
    102      -8.8468      1.00000
    103      -8.7877      1.00000
    104      -8.7796      1.00000
    105      -8.7108      1.00000
    106      -8.6368      1.00000
    107      -8.6268      1.00000
    108      -8.4127      1.00000
    109      -8.3062      1.00000
    110      -8.2967      1.00000
    111      -8.2069      1.00000
    112      -8.1937      1.00000
    113      -8.0762      1.00000
    114      -7.9400      1.00000
    115      -7.9221      1.00000
    116      -7.8635      1.00000
    117      -7.8622      1.00000
    118      -7.8043      1.00000
    119      -7.7382      1.00000
    120      -7.6663      1.00000
    121      -7.3197      1.00000
    122      -7.3018      1.00000
    123      -7.2454      1.00000
    124      -7.1709      1.00000
    125      -7.1334      1.00000
    126      -7.0659      1.00000
    127      -7.0010      1.00000
    128      -6.9740      1.00000
    129      -6.9399      1.00000
    130      -6.9254      1.00000
    131      -6.9047      1.00000
    132      -6.8887      1.00000
    133      -6.8665      1.00000
    134      -6.8372      1.00000
    135      -6.8284      1.00000
    136      -6.7195      1.00000
    137      -6.6863      1.00000
    138      -6.6552      1.00000
    139      -6.6385      1.00000
    140      -6.5967      1.00000
    141      -6.5838      1.00000
    142      -6.5390      1.00000
    143      -6.5240      1.00000
    144      -6.4640      1.00000
    145      -6.4213      1.00000
    146      -6.4070      1.00000
    147      -6.3550      1.00000
    148      -6.3359      1.00000
    149      -6.2405      1.00000
    150      -6.2218      1.00000
    151      -6.2202      1.00000
    152      -6.0831      1.00000
    153      -6.0158      1.00000
    154      -5.9916      1.00000
    155      -5.8252      1.00000
    156      -5.7268      1.00000
    157      -5.6862      1.00000
    158      -5.6784      1.00000
    159      -5.6132      1.00000
    160      -5.5863      1.00000
    161      -5.3614      1.00000
    162      -5.3037      1.00000
    163      -5.2546      1.00000
    164      -5.2017      1.00000
    165      -4.9457      1.00000
    166      -4.9304      1.00000
    167      -4.8519      1.00000
    168      -4.7485      1.00000
    169      -4.7107      1.00000
    170      -4.5901      1.00000
    171      -4.1740      1.00000
    172      -4.1059      1.00000
    173      -4.0374      1.00000
    174      -3.7811      1.00000
    175      -3.7638      1.00000
    176      -3.7380      1.00000
    177      -2.9238      1.00000
    178      -2.9206      1.00000
    179      -2.8901      1.00000
    180      -2.8116      1.00000
    181      -2.7241      0.92656
    182      -2.7094      0.07344
    183      -2.6470      0.00000
    184      -2.4132      0.00000
    185      -2.4017      0.00000
    186      -2.3672      0.00000
    187      -2.3658      0.00000
    188      -2.3527      0.00000
    189      -2.2721      0.00000
    190      -2.2194      0.00000
    191      -2.2085      0.00000
    192      -2.1519      0.00000
    193      -1.4457      0.00000
    194      -1.3762      0.00000
    195      -1.3537      0.00000
    196      -1.3530      0.00000
    197      -1.3465      0.00000
    198      -1.3130      0.00000
    199      -1.1771      0.00000
    200      -1.0535      0.00000
    201      -0.9536      0.00000
    202      -0.9504      0.00000
    203      -0.8676      0.00000
    204      -0.8178      0.00000
    205      -0.7875      0.00000
    206      -0.7047      0.00000
    207      -0.6862      0.00000
    208      -0.6528      0.00000
    209      -0.6054      0.00000
    210      -0.5584      0.00000
    211      -0.5146      0.00000
    212       0.0053      0.00000
    213       0.3781      0.00000
    214       0.4191      0.00000
    215       0.4366      0.00000
    216       0.8070      0.00000
    217       0.8429      0.00000
    218       0.8455      0.00000
    219       0.9210      0.00000
    220       0.9399      0.00000
    221       1.0030      0.00000
    222       1.0065      0.00000
    223       1.1165      0.00000
    224       1.1764      0.00000
    225       1.3147      0.00000
    226       1.5648      0.00000
    227       1.5685      0.00000
    228       1.5868      0.00000
    229       1.6186      0.00000
    230       1.6508      0.00000
    231       1.6725      0.00000
    232       1.8339      0.00000
    233       1.8912      0.00000
    234       2.1050      0.00000
    235       2.1123      0.00000
    236       2.1985      0.00000
    237       2.1999      0.00000
    238       2.2848      0.00000
    239       2.3337      0.00000
    240       2.3796      0.00000
    241       2.4409      0.00000
    242       2.7368      0.00000
    243       2.7935      0.00000
    244       2.8078      0.00000
    245       2.8493      0.00000
    246       2.8765      0.00000
    247       2.9281      0.00000
    248       2.9339      0.00000
    249       2.9589      0.00000
    250       3.0288      0.00000
    251       3.2434      0.00000
    252       3.4822      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.7983      1.00000
      2     -26.7477      1.00000
      3     -26.7383      1.00000
      4     -26.1456      1.00000
      5     -26.1314      1.00000
      6     -26.0870      1.00000
      7     -26.0825      1.00000
      8     -26.0480      1.00000
      9     -26.0053      1.00000
     10     -25.9229      1.00000
     11     -25.8657      1.00000
     12     -25.8581      1.00000
     13     -20.9990      1.00000
     14     -20.9697      1.00000
     15     -20.9654      1.00000
     16     -20.9319      1.00000
     17     -20.9146      1.00000
     18     -20.8140      1.00000
     19     -20.7069      1.00000
     20     -20.6517      1.00000
     21     -20.6400      1.00000
     22     -20.0843      1.00000
     23     -20.0330      1.00000
     24     -20.0168      1.00000
     25     -19.3707      1.00000
     26     -18.5150      1.00000
     27     -18.4724      1.00000
     28     -18.4539      1.00000
     29     -18.1866      1.00000
     30     -18.1274      1.00000
     31     -18.1151      1.00000
     32     -17.8758      1.00000
     33     -17.8504      1.00000
     34     -17.8072      1.00000
     35     -17.7755      1.00000
     36     -17.5344      1.00000
     37     -17.4725      1.00000
     38     -17.4502      1.00000
     39     -17.3678      1.00000
     40     -17.3258      1.00000
     41     -17.1758      1.00000
     42     -17.1203      1.00000
     43     -17.1084      1.00000
     44     -15.3302      1.00000
     45     -15.3122      1.00000
     46     -15.2871      1.00000
     47     -15.2581      1.00000
     48     -15.2342      1.00000
     49     -15.2252      1.00000
     50     -15.0477      1.00000
     51     -14.9871      1.00000
     52     -14.9753      1.00000
     53     -14.4334      1.00000
     54     -13.8165      1.00000
     55     -13.8016      1.00000
     56     -13.7172      1.00000
     57     -13.6663      1.00000
     58     -13.5998      1.00000
     59     -13.5875      1.00000
     60     -13.3455      1.00000
     61     -13.3055      1.00000
     62     -13.2859      1.00000
     63     -12.8222      1.00000
     64     -12.8059      1.00000
     65     -12.7242      1.00000
     66     -12.5661      1.00000
     67     -12.5488      1.00000
     68     -12.5166      1.00000
     69     -12.0310      1.00000
     70     -11.8836      1.00000
     71     -11.8596      1.00000
     72     -11.0873      1.00000
     73     -10.8448      1.00000
     74     -10.8168      1.00000
     75     -10.6427      1.00000
     76     -10.6093      1.00000
     77     -10.5532      1.00000
     78     -10.5351      1.00000
     79     -10.4708      1.00000
     80     -10.4438      1.00000
     81     -10.3616      1.00000
     82     -10.3325      1.00000
     83     -10.3047      1.00000
     84     -10.2845      1.00000
     85     -10.2776      1.00000
     86     -10.1929      1.00000
     87     -10.1072      1.00000
     88     -10.0957      1.00000
     89      -9.9209      1.00000
     90      -9.7809      1.00000
     91      -9.7223      1.00000
     92      -9.7163      1.00000
     93      -9.6707      1.00000
     94      -9.5458      1.00000
     95      -9.5247      1.00000
     96      -9.5015      1.00000
     97      -9.3985      1.00000
     98      -9.3441      1.00000
     99      -9.1073      1.00000
    100      -9.0668      1.00000
    101      -9.0418      1.00000
    102      -8.8466      1.00000
    103      -8.7873      1.00000
    104      -8.7793      1.00000
    105      -8.7073      1.00000
    106      -8.6333      1.00000
    107      -8.6239      1.00000
    108      -8.4303      1.00000
    109      -8.3994      1.00000
    110      -8.3553      1.00000
    111      -8.1204      1.00000
    112      -8.0419      1.00000
    113      -7.9848      1.00000
    114      -7.9323      1.00000
    115      -7.8820      1.00000
    116      -7.8402      1.00000
    117      -7.8090      1.00000
    118      -7.7808      1.00000
    119      -7.7094      1.00000
    120      -7.6349      1.00000
    121      -7.4035      1.00000
    122      -7.3459      1.00000
    123      -7.2154      1.00000
    124      -7.1609      1.00000
    125      -7.1352      1.00000
    126      -7.0459      1.00000
    127      -7.0142      1.00000
    128      -6.9749      1.00000
    129      -6.9394      1.00000
    130      -6.9141      1.00000
    131      -6.9056      1.00000
    132      -6.8829      1.00000
    133      -6.8572      1.00000
    134      -6.8330      1.00000
    135      -6.8192      1.00000
    136      -6.7749      1.00000
    137      -6.7579      1.00000
    138      -6.7043      1.00000
    139      -6.6589      1.00000
    140      -6.6495      1.00000
    141      -6.6405      1.00000
    142      -6.5992      1.00000
    143      -6.5710      1.00000
    144      -6.5527      1.00000
    145      -6.5085      1.00000
    146      -6.4776      1.00000
    147      -6.4326      1.00000
    148      -6.3812      1.00000
    149      -6.1730      1.00000
    150      -6.1619      1.00000
    151      -6.1546      1.00000
    152      -6.0198      1.00000
    153      -5.9939      1.00000
    154      -5.9651      1.00000
    155      -5.7976      1.00000
    156      -5.7171      1.00000
    157      -5.6889      1.00000
    158      -5.5838      1.00000
    159      -5.5545      1.00000
    160      -5.5393      1.00000
    161      -5.3596      1.00000
    162      -5.2912      1.00000
    163      -5.2321      1.00000
    164      -5.2032      1.00000
    165      -5.0217      1.00000
    166      -4.9309      1.00000
    167      -4.8208      1.00000
    168      -4.7489      1.00000
    169      -4.7251      1.00000
    170      -4.5838      1.00000
    171      -4.1721      1.00000
    172      -4.1149      1.00000
    173      -4.0531      1.00000
    174      -3.7841      1.00000
    175      -3.7623      1.00000
    176      -3.7505      1.00000
    177      -3.0548      1.00000
    178      -2.9589      1.00000
    179      -2.9086      1.00000
    180      -2.8801      1.00000
    181      -2.7985      1.00000
    182      -2.5713      0.00000
    183      -2.5539      0.00000
    184      -2.4608      0.00000
    185      -2.4516      0.00000
    186      -2.3787      0.00000
    187      -2.3510      0.00000
    188      -2.3108      0.00000
    189      -2.2992      0.00000
    190      -2.2594      0.00000
    191      -2.0997      0.00000
    192      -2.0913      0.00000
    193      -1.4512      0.00000
    194      -1.4206      0.00000
    195      -1.3961      0.00000
    196      -1.3337      0.00000
    197      -1.3029      0.00000
    198      -1.2721      0.00000
    199      -1.2045      0.00000
    200      -1.0608      0.00000
    201      -0.9816      0.00000
    202      -0.9076      0.00000
    203      -0.8744      0.00000
    204      -0.8642      0.00000
    205      -0.7863      0.00000
    206      -0.7479      0.00000
    207      -0.6769      0.00000
    208      -0.6243      0.00000
    209      -0.5844      0.00000
    210      -0.5127      0.00000
    211      -0.4956      0.00000
    212       0.0142      0.00000
    213       0.3738      0.00000
    214       0.4138      0.00000
    215       0.4280      0.00000
    216       0.7617      0.00000
    217       0.7884      0.00000
    218       0.8067      0.00000
    219       0.9018      0.00000
    220       0.9415      0.00000
    221       0.9856      0.00000
    222       1.0310      0.00000
    223       1.1820      0.00000
    224       1.2420      0.00000
    225       1.4570      0.00000
    226       1.5797      0.00000
    227       1.6271      0.00000
    228       1.6380      0.00000
    229       1.6567      0.00000
    230       1.6746      0.00000
    231       1.7152      0.00000
    232       1.7905      0.00000
    233       1.9079      0.00000
    234       2.0955      0.00000
    235       2.1248      0.00000
    236       2.2062      0.00000
    237       2.2628      0.00000
    238       2.3051      0.00000
    239       2.3411      0.00000
    240       2.4080      0.00000
    241       2.4305      0.00000
    242       2.5377      0.00000
    243       2.5729      0.00000
    244       2.6422      0.00000
    245       2.7144      0.00000
    246       2.7881      0.00000
    247       2.8426      0.00000
    248       2.8635      0.00000
    249       2.9426      0.00000
    250       2.9804      0.00000
    251       3.0900      0.00000
    252       3.2427      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.7982      1.00000
      2     -26.7477      1.00000
      3     -26.7383      1.00000
      4     -26.1368      1.00000
      5     -26.1209      1.00000
      6     -26.0968      1.00000
      7     -26.0958      1.00000
      8     -26.0452      1.00000
      9     -26.0045      1.00000
     10     -25.9229      1.00000
     11     -25.8658      1.00000
     12     -25.8581      1.00000
     13     -20.9899      1.00000
     14     -20.9593      1.00000
     15     -20.9570      1.00000
     16     -20.9534      1.00000
     17     -20.9194      1.00000
     18     -20.8255      1.00000
     19     -20.7061      1.00000
     20     -20.6504      1.00000
     21     -20.6405      1.00000
     22     -20.0825      1.00000
     23     -20.0309      1.00000
     24     -20.0181      1.00000
     25     -19.3700      1.00000
     26     -18.5097      1.00000
     27     -18.4743      1.00000
     28     -18.4507      1.00000
     29     -18.1908      1.00000
     30     -18.1299      1.00000
     31     -18.1183      1.00000
     32     -17.8510      1.00000
     33     -17.8384      1.00000
     34     -17.8279      1.00000
     35     -17.7702      1.00000
     36     -17.5304      1.00000
     37     -17.4712      1.00000
     38     -17.4497      1.00000
     39     -17.3826      1.00000
     40     -17.3387      1.00000
     41     -17.1709      1.00000
     42     -17.1077      1.00000
     43     -17.0937      1.00000
     44     -15.3269      1.00000
     45     -15.3154      1.00000
     46     -15.2888      1.00000
     47     -15.2539      1.00000
     48     -15.2308      1.00000
     49     -15.2220      1.00000
     50     -15.0483      1.00000
     51     -14.9876      1.00000
     52     -14.9759      1.00000
     53     -14.4335      1.00000
     54     -13.8069      1.00000
     55     -13.7837      1.00000
     56     -13.7459      1.00000
     57     -13.6781      1.00000
     58     -13.6126      1.00000
     59     -13.5988      1.00000
     60     -13.3751      1.00000
     61     -13.3208      1.00000
     62     -13.2874      1.00000
     63     -12.8172      1.00000
     64     -12.7873      1.00000
     65     -12.7501      1.00000
     66     -12.5886      1.00000
     67     -12.5456      1.00000
     68     -12.5193      1.00000
     69     -11.9875      1.00000
     70     -11.9332      1.00000
     71     -11.8814      1.00000
     72     -10.9965      1.00000
     73     -10.9147      1.00000
     74     -10.8229      1.00000
     75     -10.6573      1.00000
     76     -10.6143      1.00000
     77     -10.5424      1.00000
     78     -10.4866      1.00000
     79     -10.4127      1.00000
     80     -10.4025      1.00000
     81     -10.3870      1.00000
     82     -10.3838      1.00000
     83     -10.3323      1.00000
     84     -10.2992      1.00000
     85     -10.2840      1.00000
     86     -10.1894      1.00000
     87     -10.0986      1.00000
     88     -10.0279      1.00000
     89      -9.9728      1.00000
     90      -9.7778      1.00000
     91      -9.7198      1.00000
     92      -9.7127      1.00000
     93      -9.6634      1.00000
     94      -9.5331      1.00000
     95      -9.5191      1.00000
     96      -9.4486      1.00000
     97      -9.4197      1.00000
     98      -9.3884      1.00000
     99      -9.1053      1.00000
    100      -9.0609      1.00000
    101      -9.0460      1.00000
    102      -8.8462      1.00000
    103      -8.7868      1.00000
    104      -8.7787      1.00000
    105      -8.7048      1.00000
    106      -8.6313      1.00000
    107      -8.6215      1.00000
    108      -8.4443      1.00000
    109      -8.3846      1.00000
    110      -8.2847      1.00000
    111      -8.2001      1.00000
    112      -7.9540      1.00000
    113      -7.9327      1.00000
    114      -7.8967      1.00000
    115      -7.8585      1.00000
    116      -7.8172      1.00000
    117      -7.7413      1.00000
    118      -7.6670      1.00000
    119      -7.5961      1.00000
    120      -7.5470      1.00000
    121      -7.5174      1.00000
    122      -7.4897      1.00000
    123      -7.1745      1.00000
    124      -7.1197      1.00000
    125      -7.0798      1.00000
    126      -7.0748      1.00000
    127      -7.0611      1.00000
    128      -7.0377      1.00000
    129      -6.9903      1.00000
    130      -6.9712      1.00000
    131      -6.9416      1.00000
    132      -6.9041      1.00000
    133      -6.8789      1.00000
    134      -6.8478      1.00000
    135      -6.8377      1.00000
    136      -6.7823      1.00000
    137      -6.7586      1.00000
    138      -6.7376      1.00000
    139      -6.7152      1.00000
    140      -6.6927      1.00000
    141      -6.6837      1.00000
    142      -6.6254      1.00000
    143      -6.6051      1.00000
    144      -6.5547      1.00000
    145      -6.5415      1.00000
    146      -6.5072      1.00000
    147      -6.4516      1.00000
    148      -6.4335      1.00000
    149      -6.1755      1.00000
    150      -6.1270      1.00000
    151      -6.1153      1.00000
    152      -5.9947      1.00000
    153      -5.9713      1.00000
    154      -5.9442      1.00000
    155      -5.7872      1.00000
    156      -5.7098      1.00000
    157      -5.5696      1.00000
    158      -5.5621      1.00000
    159      -5.5077      1.00000
    160      -5.4717      1.00000
    161      -5.3636      1.00000
    162      -5.2564      1.00000
    163      -5.2448      1.00000
    164      -5.2216      1.00000
    165      -5.1224      1.00000
    166      -4.9221      1.00000
    167      -4.7929      1.00000
    168      -4.7511      1.00000
    169      -4.7396      1.00000
    170      -4.5627      1.00000
    171      -4.1778      1.00000
    172      -4.1201      1.00000
    173      -4.0633      1.00000
    174      -3.7896      1.00000
    175      -3.7623      1.00000
    176      -3.7581      1.00000
    177      -3.1079      1.00000
    178      -2.9819      1.00000
    179      -2.9393      1.00000
    180      -2.9091      1.00000
    181      -2.8990      1.00000
    182      -2.5584      0.00000
    183      -2.4746      0.00000
    184      -2.4671      0.00000
    185      -2.4549      0.00000
    186      -2.3866      0.00000
    187      -2.3395      0.00000
    188      -2.2995      0.00000
    189      -2.2858      0.00000
    190      -2.2748      0.00000
    191      -2.0611      0.00000
    192      -2.0418      0.00000
    193      -1.4547      0.00000
    194      -1.4369      0.00000
    195      -1.4085      0.00000
    196      -1.3384      0.00000
    197      -1.2597      0.00000
    198      -1.2561      0.00000
    199      -1.2364      0.00000
    200      -1.0704      0.00000
    201      -0.9863      0.00000
    202      -0.9051      0.00000
    203      -0.8891      0.00000
    204      -0.8821      0.00000
    205      -0.8050      0.00000
    206      -0.7705      0.00000
    207      -0.6803      0.00000
    208      -0.5857      0.00000
    209      -0.5622      0.00000
    210      -0.5005      0.00000
    211      -0.4484      0.00000
    212       0.0253      0.00000
    213       0.3673      0.00000
    214       0.4067      0.00000
    215       0.4174      0.00000
    216       0.7132      0.00000
    217       0.7495      0.00000
    218       0.7616      0.00000
    219       0.8638      0.00000
    220       0.8890      0.00000
    221       0.9715      0.00000
    222       1.2466      0.00000
    223       1.3156      0.00000
    224       1.3500      0.00000
    225       1.4734      0.00000
    226       1.5334      0.00000
    227       1.6081      0.00000
    228       1.6398      0.00000
    229       1.6509      0.00000
    230       1.6604      0.00000
    231       1.8401      0.00000
    232       1.9706      0.00000
    233       1.9928      0.00000
    234       2.0554      0.00000
    235       2.0687      0.00000
    236       2.1195      0.00000
    237       2.1900      0.00000
    238       2.2402      0.00000
    239       2.2929      0.00000
    240       2.3398      0.00000
    241       2.4007      0.00000
    242       2.4419      0.00000
    243       2.5434      0.00000
    244       2.6753      0.00000
    245       2.6907      0.00000
    246       2.7220      0.00000
    247       2.7464      0.00000
    248       2.7783      0.00000
    249       2.7972      0.00000
    250       2.9140      0.00000
    251       3.2156      0.00000
    252       3.2843      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
-11.878  -0.055   0.059  -0.191   0.028 -12.236  -0.053   0.057
 -0.055 -12.268  -0.022   0.011   0.034  -0.053 -12.615  -0.021
  0.059  -0.022 -12.233  -0.035  -0.057   0.057  -0.021 -12.581
 -0.191   0.011  -0.035 -12.095  -0.041  -0.186   0.011  -0.034
  0.028   0.034  -0.057  -0.041 -12.136   0.027   0.032  -0.056
-12.236  -0.053   0.057  -0.186   0.027 -12.556  -0.051   0.056
 -0.053 -12.615  -0.021   0.011   0.032  -0.051 -12.925  -0.020
  0.057  -0.021 -12.581  -0.034  -0.056   0.056  -0.020 -12.891
 -0.186   0.011  -0.034 -12.447  -0.040  -0.180   0.010  -0.033
  0.027   0.032  -0.056  -0.040 -12.487   0.026   0.031  -0.054
  0.011   0.037   0.033   0.020  -0.019   0.010   0.036   0.033
  0.020   0.069   0.062   0.039  -0.035   0.020   0.068   0.061
 -0.001  -0.003  -0.008  -0.000  -0.012  -0.001  -0.003  -0.008
 -0.000   0.013  -0.012  -0.000  -0.002  -0.000   0.013  -0.012
  0.014  -0.000   0.001  -0.008  -0.000   0.014  -0.000   0.001
 -0.001   0.000  -0.007   0.000  -0.009  -0.001   0.000  -0.007
  0.000   0.011  -0.012  -0.001  -0.004   0.000   0.011  -0.012
  0.015   0.000   0.000  -0.008  -0.001   0.014   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -9.764  -0.002  -0.031   0.085  -0.027 -10.192  -0.002  -0.030
 -0.002  -9.686  -0.046  -0.040   0.095  -0.002 -10.114  -0.045
 -0.031  -0.046  -9.708  -0.001  -0.056  -0.030  -0.045 -10.136
  0.085  -0.040  -0.001  -9.656  -0.013   0.083  -0.039  -0.001
 -0.027   0.095  -0.056  -0.013  -9.497  -0.026   0.093  -0.055
-10.192  -0.002  -0.030   0.083  -0.026 -10.580  -0.002  -0.030
 -0.002 -10.114  -0.045  -0.039   0.093  -0.002 -10.503  -0.044
 -0.030  -0.045 -10.136  -0.001  -0.055  -0.030  -0.044 -10.525
  0.083  -0.039  -0.001 -10.086  -0.012   0.081  -0.038  -0.001
 -0.026   0.093  -0.055  -0.012  -9.930  -0.026   0.091  -0.053
 -0.001  -0.004   0.002  -0.001  -0.007  -0.001  -0.005   0.001
 -0.002  -0.009   0.001  -0.002  -0.013  -0.002  -0.011   0.000
 -0.003  -0.029  -0.015  -0.001  -0.038  -0.002  -0.028  -0.014
 -0.001   0.031  -0.014   0.001   0.009  -0.001   0.031  -0.013
  0.019  -0.001   0.002  -0.011   0.000   0.018  -0.001   0.002
 -0.003  -0.033  -0.016  -0.001  -0.042  -0.003  -0.032  -0.016
 -0.001   0.035  -0.015   0.001   0.010  -0.001   0.034  -0.014
  0.021  -0.001   0.002  -0.012   0.000   0.020  -0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  5.095  -0.108  -0.568   2.141   0.658  -3.027   0.062   0.620  -2.290  -0.631  -0.255   0.015  -0.102  -0.043  -0.171   0.003
 -0.108   6.002   0.558  -0.299   1.602   0.060  -4.282  -0.541   0.312  -1.747  -0.124   0.004  -0.562   0.267  -0.040   0.023
 -0.568   0.558   4.107  -0.857   0.119   0.626  -0.544  -2.258   0.826  -0.131  -0.015   0.018  -0.028   0.106   0.055  -0.007
  2.141  -0.299  -0.857   7.551   1.194  -2.288   0.309   0.828  -5.660  -1.223  -0.437   0.028  -0.071   0.086   0.101   0.000
  0.658   1.602   0.119   1.194   5.436  -0.628  -1.744  -0.127  -1.225  -3.765  -0.106  -0.030  -0.486   0.331   0.035   0.009
 -3.027   0.060   0.626  -2.288  -0.628   2.512  -0.059  -0.622   2.270   0.643   0.248  -0.025   0.092   0.033   0.136  -0.007
  0.062  -4.282  -0.544   0.309  -1.744  -0.059   3.787   0.547  -0.301   1.860   0.093   0.003   0.590  -0.292   0.043  -0.049
  0.620  -0.541  -2.258   0.828  -0.127  -0.622   0.547   1.661  -0.835   0.134  -0.012  -0.002   0.040  -0.098  -0.060  -0.001
 -2.290   0.312   0.826  -5.660  -1.225   2.270  -0.301  -0.835   5.124   1.239   0.423  -0.043   0.071  -0.075  -0.081  -0.002
 -0.631  -1.747  -0.131  -1.223  -3.765   0.643   1.860   0.134   1.239   3.285   0.120   0.008   0.517  -0.340  -0.037  -0.039
 -0.255  -0.124  -0.015  -0.437  -0.106   0.248   0.093  -0.012   0.423   0.120   1.840  -0.275  -0.160   0.091   0.004   0.031
  0.015   0.004   0.018   0.028  -0.030  -0.025   0.003  -0.002  -0.043   0.008  -0.275   0.051   0.031  -0.018  -0.001  -0.005
 -0.102  -0.562  -0.028  -0.071  -0.486   0.092   0.590   0.040   0.071   0.517  -0.160   0.031   0.226   0.009   0.020  -0.026
 -0.043   0.267   0.106   0.086   0.331   0.033  -0.292  -0.098  -0.075  -0.340   0.091  -0.018   0.009   0.237   0.033  -0.001
 -0.171  -0.040   0.055   0.101   0.035   0.136   0.043  -0.060  -0.081  -0.037   0.004  -0.001   0.020   0.033   0.254  -0.003
  0.003   0.023  -0.007   0.000   0.009  -0.007  -0.049  -0.001  -0.002  -0.039   0.031  -0.005  -0.026  -0.001  -0.003   0.005
  0.004   0.002  -0.019  -0.004  -0.018  -0.006   0.020   0.013   0.006   0.030  -0.018   0.003  -0.001  -0.028  -0.005  -0.000
  0.023   0.003  -0.004  -0.013  -0.003  -0.015  -0.005   0.007   0.009   0.004  -0.001   0.000  -0.003  -0.005  -0.031   0.000
 total augmentation occupancy for first ion, spin component:           2
  3.474  -0.052  -0.527   1.879   0.322  -1.966   0.076   0.354  -1.293  -0.285  -0.074  -0.022  -0.027   0.019  -0.041  -0.005
 -0.052   4.541   0.364  -0.368   0.780   0.076  -2.471  -0.287   0.254  -0.551  -0.122   0.007  -0.192   0.082  -0.014  -0.038
 -0.527   0.364   3.506  -0.550   0.075   0.352  -0.282  -1.727   0.454  -0.046  -0.064   0.030  -0.001   0.044   0.019  -0.012
  1.879  -0.368  -0.550   5.648   0.780  -1.295   0.255   0.451  -3.459  -0.590  -0.131  -0.035  -0.051   0.023   0.025  -0.005
  0.322   0.780   0.075   0.780   4.096  -0.288  -0.558  -0.053  -0.591  -2.121  -0.023  -0.047  -0.163   0.119   0.013  -0.044
 -1.966   0.076   0.352  -1.295  -0.288   1.002  -0.065  -0.240   0.906   0.213   0.041   0.019   0.022  -0.009   0.028   0.004
  0.076  -2.471  -0.282   0.255  -0.558  -0.065   1.275   0.191  -0.179   0.353   0.068   0.002   0.106  -0.047   0.005   0.029
  0.354  -0.287  -1.727   0.451  -0.053  -0.240   0.191   0.796  -0.332   0.026   0.032  -0.014   0.002  -0.024  -0.007   0.007
 -1.293   0.254   0.454  -3.459  -0.591   0.906  -0.179  -0.332   2.047   0.418   0.073   0.032   0.035  -0.020  -0.017   0.004
 -0.285  -0.551  -0.046  -0.590  -2.121   0.213   0.353   0.026   0.418   1.046   0.018   0.029   0.090  -0.064  -0.005   0.030
 -0.074  -0.122  -0.064  -0.131  -0.023   0.041   0.068   0.032   0.073   0.018  -0.185   0.092   0.024  -0.014  -0.000  -0.003
 -0.022   0.007   0.030  -0.035  -0.047   0.019   0.002  -0.014   0.032   0.029   0.092  -0.020  -0.005   0.003   0.000   0.002
 -0.027  -0.192  -0.001  -0.051  -0.163   0.022   0.106   0.002   0.035   0.090   0.024  -0.005   0.015  -0.010  -0.000   0.006
  0.019   0.082   0.044   0.023   0.119  -0.009  -0.047  -0.024  -0.020  -0.064  -0.014   0.003  -0.010   0.004  -0.000  -0.001
 -0.041  -0.014   0.019   0.025   0.013   0.028   0.005  -0.007  -0.017  -0.005  -0.000   0.000  -0.000  -0.000  -0.003   0.000
 -0.005  -0.038  -0.012  -0.005  -0.044   0.004   0.029   0.007   0.004   0.030  -0.003   0.002   0.006  -0.001   0.000  -0.001
  0.000   0.033  -0.008   0.003   0.016   0.000  -0.021   0.003  -0.003  -0.013   0.001  -0.001  -0.001   0.006   0.000  -0.000
  0.005  -0.001   0.001  -0.003   0.000  -0.002   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001   0.006  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.327   0.412   6.042   6.780
  2        0.340   0.436   6.017   6.793
  3        0.324   0.407   6.040   6.770
  4        0.408   0.589   6.209   7.206
  5        0.327   0.412   6.042   6.780
  6        0.340   0.437   6.016   6.793
  7        0.633   0.048   0.000   0.681
  8        0.631   0.049   0.000   0.680
  9        0.632   0.048   0.000   0.680
 10        0.629   0.048   0.000   0.678
 11        0.632   0.048   0.000   0.680
 12        0.633   0.048   0.000   0.681
 13        0.633   0.048   0.000   0.680
 14        0.631   0.049   0.000   0.680
 15        0.632   0.048   0.000   0.680
 16        0.629   0.048   0.000   0.677
 17        0.632   0.048   0.000   0.680
 18        0.633   0.048   0.000   0.681
 19        0.632   0.047   0.000   0.679
 20        0.642   0.043   0.000   0.685
 21        0.642   0.043   0.000   0.685
 22        0.641   0.043   0.000   0.684
 23        0.867   1.795   0.000   2.662
 24        0.866   1.791   0.000   2.657
 25        0.866   1.791   0.000   2.657
 26        0.864   1.788   0.000   2.651
 27        0.866   1.792   0.000   2.658
 28        0.867   1.798   0.000   2.664
 29        0.866   1.790   0.000   2.656
 30        0.868   1.795   0.000   2.662
 31        0.864   1.788   0.000   2.652
 32        0.866   1.791   0.000   2.656
 33        0.866   1.792   0.000   2.658
 34        0.867   1.798   0.000   2.665
 35        0.865   1.802   0.000   2.667
 36        0.863   1.797   0.000   2.660
 37        0.863   1.799   0.000   2.661
 38        0.862   1.791   0.000   2.653
 39        0.863   1.799   0.000   2.661
 40        0.863   1.797   0.000   2.660
 41        0.862   1.797   0.000   2.659
 42        0.865   1.803   0.000   2.668
 43        0.862   1.798   0.000   2.661
 44        0.862   1.791   0.000   2.654
 45        0.863   1.798   0.000   2.661
 46        0.863   1.798   0.000   2.661
 47        0.852   1.739   0.000   2.592
 48        0.851   1.736   0.000   2.587
 49        0.852   1.738   0.000   2.590
 50        0.850   1.733   0.000   2.583
 51        0.852   1.738   0.000   2.589
 52        0.851   1.738   0.000   2.590
 53        0.851   1.735   0.000   2.586
 54        0.853   1.739   0.000   2.592
 55        0.852   1.738   0.000   2.590
 56        0.850   1.733   0.000   2.584
 57        0.852   1.737   0.000   2.589
 58        0.852   1.739   0.000   2.590
 59        0.841   1.807   0.000   2.648
 60        1.248   2.608   0.000   3.856
 61        1.248   2.614   0.000   3.863
 62        1.248   2.605   0.000   3.853
 63        1.245   2.614   0.000   3.859
 64        1.248   2.608   0.000   3.856
 65        1.248   2.614   0.000   3.862
 66        1.248   2.607   0.000   3.855
 67        1.248   2.615   0.000   3.864
 68        1.248   2.604   0.000   3.852
 69        1.245   2.612   0.000   3.857
 70        1.248   2.607   0.000   3.855
 71        1.248   2.614   0.000   3.863
 72        1.255   2.574   0.000   3.829
 73        1.255   2.584   0.000   3.839
 74        1.255   2.574   0.000   3.829
 75        1.255   2.586   0.000   3.841
 76        1.255   2.574   0.000   3.830
 77        1.255   2.562   0.000   3.817
 78        1.598   3.533   0.000   5.130
 79        1.598   3.534   0.000   5.132
 80        1.598   3.533   0.000   5.130
 81        1.600   3.526   0.000   5.126
 82        1.598   3.533   0.000   5.130
 83        1.600   3.528   0.000   5.127
 84        1.560   3.585   0.000   5.146
 85        1.560   3.581   0.000   5.141
 86        1.561   3.586   0.000   5.147
 87        1.560   3.580   0.000   5.140
 88        1.560   3.584   0.000   5.144
 89        1.560   3.585   0.000   5.145
 90        1.600   3.276   0.000   4.876
------------------------------------------------
tot       87.065 161.913  36.366 285.343
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.038   3.449   3.508
  2        0.020   0.038   3.503   3.562
  3        0.020   0.038   3.455   3.513
  4        0.028   0.012   2.524   2.564
  5        0.021   0.038   3.449   3.508
  6        0.021   0.038   3.503   3.562
  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        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.001   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        0.002   0.009   0.000   0.011
 24        0.002   0.010   0.000   0.013
 25        0.002   0.010   0.000   0.012
 26        0.001   0.007   0.000   0.008
 27        0.002   0.010   0.000   0.012
 28        0.001   0.006   0.000   0.007
 29        0.002   0.011   0.000   0.013
 30        0.002   0.010   0.000   0.012
 31        0.001   0.008   0.000   0.009
 32        0.002   0.010   0.000   0.013
 33        0.002   0.010   0.000   0.012
 34        0.001   0.006   0.000   0.008
 35        0.000   0.002   0.000   0.003
 36        0.000   0.001   0.000   0.002
 37        0.000   0.001   0.000   0.002
 38        0.000   0.002   0.000   0.002
 39        0.000   0.001   0.000   0.002
 40        0.000   0.003   0.000   0.003
 41        0.000   0.001   0.000   0.002
 42        0.000   0.002   0.000   0.002
 43        0.000   0.001   0.000   0.001
 44        0.000   0.001   0.000   0.002
 45        0.000   0.001   0.000   0.001
 46        0.000   0.002   0.000   0.003
 47        0.000   0.005   0.000   0.005
 48        0.000   0.004   0.000   0.005
 49        0.000   0.004   0.000   0.004
 50        0.000   0.005   0.000   0.005
 51        0.000   0.004   0.000   0.004
 52        0.000   0.003   0.000   0.003
 53        0.000   0.005   0.000   0.005
 54        0.000   0.006   0.000   0.006
 55        0.000   0.005   0.000   0.005
 56        0.000   0.005   0.000   0.005
 57        0.000   0.004   0.000   0.004
 58        0.000   0.003   0.000   0.003
 59        0.001   0.003   0.000   0.004
 60        0.009   0.027   0.000   0.036
 61        0.010   0.027   0.000   0.037
 62        0.010   0.028   0.000   0.037
 63        0.003   0.010   0.000   0.013
 64        0.009   0.027   0.000   0.036
 65        0.010   0.038   0.000   0.048
 66        0.009   0.027   0.000   0.036
 67        0.010   0.025   0.000   0.035
 68        0.009   0.027   0.000   0.037
 69        0.003   0.008   0.000   0.012
 70        0.009   0.026   0.000   0.035
 71        0.010   0.037   0.000   0.047
 72        0.014   0.030   0.000   0.045
 73        0.015   0.034   0.000   0.049
 74        0.014   0.030   0.000   0.045
 75        0.015   0.034   0.000   0.049
 76        0.014   0.030   0.000   0.045
 77       -0.003  -0.016   0.000  -0.020
 78        0.008   0.137   0.000   0.145
 79        0.008   0.136   0.000   0.144
 80        0.008   0.136   0.000   0.144
 81        0.009   0.161   0.000   0.170
 82        0.008   0.136   0.000   0.144
 83        0.009   0.161   0.000   0.170
 84        0.000   0.010   0.000   0.010
 85        0.000   0.010   0.000   0.010
 86        0.000   0.010   0.000   0.011
 87        0.000   0.009   0.000   0.009
 88        0.000   0.006   0.000   0.006
 89        0.000   0.006   0.000   0.006
 90        0.007   0.510   0.000   0.517
------------------------------------------------
tot        0.395   2.265  19.883  22.543
 
    FORLOC:  cpu time    0.0548: real time    0.0548
    FORNL :  cpu time    7.1328: real time    7.1369
    STRESS:  cpu time    9.5339: real time    9.5396
    FORCOR:  cpu time    0.4334: real time    0.4342
    OFIELD:  cpu time    0.0012: real time    0.0012

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.60527

 E6    (eV) :    -4.4504
 E8    (eV) :    -2.1549
 % E8        : 32.62
    FORVDW:  cpu time    0.3467: real time    0.4646

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   218.56579   218.56579   218.56579
  Ewald   48217.13355 -1384.19139 -3698.65434  -182.72824  -503.02095   -20.88008
  Hartree 52171.06081  5299.35449  2794.11559  -121.73219  -488.49844   -18.18769
  E(xc)   -1593.84046 -1598.86602 -1598.42014     0.04237    -0.00358     0.00928
  Local  ************ -8795.36378 -3956.43906   299.20232   991.82585    40.16131
  n-local  -234.93518  -212.60201  -207.23276    -0.65996     0.14289     0.43891
  augment   180.18850   171.04584   165.41995    -0.28659    -0.13597    -0.44147
  Kinetic  6244.52585  6300.19150  6282.90452     8.19319    -0.29149    -1.53265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.95877    -2.86515    -2.99781    -0.03264     0.01498     0.01139
  -------------------------------------------------------------------------------------
  Total      -0.70425    -4.73075    -2.73826     1.99828     0.03327    -0.42099
  in kB      -0.31193    -2.09537    -1.21284     0.88509     0.01474    -0.18647
  external pressure =       -1.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3617.27
      direct lattice vectors                 reciprocal lattice vectors
     8.115760000  0.000000000  0.000000000     0.123217049  0.014695797  0.025451951
    -2.705670579 22.685720376  0.000000000     0.000000000  0.044080593  0.025447117
    -2.705615076-11.342019704 19.647135592     0.000000000  0.000000000  0.050898005

  length of vectors
     8.115760000 22.846500000 22.846700000     0.126673634  0.050898471  0.050898005


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.225E+01 -.363E+03 0.215E+03   -.219E+01 0.360E+03 -.213E+03   -.656E-01 0.303E+01 -.175E+01
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   0.474E+02 0.298E+02 0.702E+03   -.489E+02 -.305E+02 -.727E+03   0.148E+01 0.751E+00 0.249E+02
 -----------------------------------------------------------------------------------------------
   -.287E+01 -.104E+01 -.342E+02   0.156E-12 0.213E-13 -.455E-12   0.286E+01 0.105E+01 0.342E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.70442      0.89408      6.02224        -0.000310     -0.008279      0.003541
     -0.04897     10.38891     13.64908        -0.002000      0.003257     -0.001339
     -0.00028      0.00188      7.58847        -0.000832      0.003833     -0.008477
      2.65628     11.31445     11.86448        -0.005072     -0.003166      0.006435
      5.41273     -0.89623      6.02668        -0.000741      0.004730      0.003246
     -2.69916     12.30231     13.64255        -0.002291     -0.003436      0.002089
      3.10030      4.21906      7.69426        -0.004487      0.001832     -0.006421
     -0.49582      7.18628     11.94217        -0.002568     -0.000847      0.001291
      0.44485     -3.15960      9.60711        -0.000221     -0.000349      0.000882
      2.32803     14.39192     10.06575         0.001160     -0.006037     -0.003026
      5.83057     -1.09109      2.30399        -0.001970     -0.003837      0.003707
     -3.13312     12.41611     17.27984         0.000322      0.002616      0.001731
      5.00998     -4.22187      7.70294         0.003477     -0.003976     -0.003499
     -2.24166     15.51190     11.93747        -0.000232      0.000046      0.003536
     -0.45344      3.16449      9.61054        -0.001085      0.002006      0.001837
      3.05471      8.28812     10.04947        -0.005796      0.002948     -0.002792
      2.27989      1.08900      2.29962         0.001274      0.003173      0.000471
      0.40367     10.26760     17.29118        -0.003610     -0.002540      0.001334
      4.58004     11.82947      9.38812         0.022215      0.002334     -0.013421
     -2.23496     11.46265      8.20833         0.026979      0.008316     -0.006989
     -1.81566     11.97484      9.87114         0.016870     -0.004884     -0.003520
     -2.52649     13.15178      8.72954         0.027906      0.002530      0.002277
     -2.14639      8.62367     11.88638        -0.005936      0.007304     -0.001048
      4.75112      2.77719      7.77262        -0.000604      0.000480     -0.002504
      2.07749     -2.47383      8.31311         0.004102      0.001476      0.000173
      0.69197     13.75361     11.37549        -0.004834     -0.004848      0.002115
     -0.64272     -0.30975      3.52941        -0.000145     -0.000985      0.003064
      3.33310     11.64028     16.05625        -0.001658      0.003027     -0.003022
      3.36055     -2.77816      7.77515        -0.000683     -0.000008     -0.001543
     -0.59449     14.07102     11.89599        -0.000604     -0.003016      0.000974
      4.68237      8.93351     11.36359        -0.000686      0.004003      0.003610
      6.03364      2.47512      8.31332        -0.002854     -0.000236     -0.003428
      0.63934      0.30899      3.52815        -0.001598     -0.000201      0.002215
      2.04720     11.04233     16.05967         0.000560      0.000244      0.000807
     -1.48333      7.43158     11.55886        -0.004241      0.001818     -0.000041
      4.08415      3.97383      8.08776        -0.001221     -0.002232     -0.004516
      1.42947     -3.35895      9.18972         0.001301     -0.000509      0.000036
      1.34998     14.62067     10.48325        -0.002684     -0.006007      0.003050
      6.81544     -0.63014      2.33031        -0.000482     -0.000781      0.003925
     -4.12020     11.96021     17.25414        -0.003764     -0.001625     -0.004153
      4.02533     -3.97562      8.09402         0.001882     -0.003453     -0.002079
     -1.25251     15.26294     11.56071         0.000596      0.000682      0.004645
     -1.43748      3.36239      9.19091        -0.002678      0.002360     -0.000302
      4.03158      8.06223     10.47125        -0.002498      0.006109      0.003044
      1.29491      0.62822      2.32721         0.001072      0.000909      0.004349
      1.39049     10.72368     17.26044        -0.001649      0.001069     -0.001076
     -2.13365      6.58218     10.68874        -0.006765      0.001672     -0.001005
      4.72776      4.84086      8.95158        -0.002908      0.002527     -0.003645
      2.09452     -4.53156      9.49767         0.001940     -0.002573      0.000794
      0.68916     15.79271     10.15675         0.000801     -0.003532     -0.000069
      7.47011     -0.31232      1.15519         0.001065     -0.001186      0.001246
     -4.77721     11.64958     18.42932         0.000053      0.000657     -0.002638
      3.37840     -4.84087      8.95783         0.002649     -0.003544     -0.001425
     -0.59483     16.10794     10.69169         0.002583     -0.001187      0.001744
     -2.10546      4.53436      9.49671        -0.004322      0.004227     -0.000699
      4.69993      6.89323     10.14789        -0.005462      0.005786     -0.001877
      0.63795      0.30955      1.15317        -0.001802      0.000633      0.002084
      2.05368     11.03412     18.43201        -0.000002      0.000177      0.001179
     -2.52959     12.10231      9.04851         0.027600      0.003320     -0.003383
      4.39613      1.72586      6.97142         0.001639     -0.000262     -0.001553
     -1.77571      9.66151     12.69446        -0.002410      0.003051     -0.001571
      1.70770     -1.25314      7.81462        -0.002910     -0.001154     -0.002893
      1.04091     12.54485     11.91933        -0.001371     -0.007956     -0.004851
      7.11039     -0.48314      4.83775        -0.001435      0.001961     -0.000603
     -4.42592     11.80491     14.74676        -0.001931      0.001387     -0.000342
      3.71735     -1.72802      6.97251        -0.000524     -0.003331      0.003182
     -0.97233     13.03818     12.70730        -0.005085     -0.001993      0.005655
     -1.71045      1.25406      7.81646         0.001124      0.001166      0.001565
      4.32293     10.14116     11.90414        -0.007248      0.005551     -0.000434
      1.00317      0.48389      4.83628         0.000404     -0.001099      0.003275
      1.68406     10.87498     14.75291        -0.006453     -0.000501     -0.000073
      5.40488      0.84803      7.02640         0.000276      0.003056     -0.002156
     -2.77993     10.54116     12.66752        -0.002111      0.007495      0.002958
      2.70944     -0.84891      7.02586         0.002274      0.001258     -0.001587
      0.02666     12.15287     12.68222        -0.001078     -0.005145     -0.000369
     -0.00080      0.00058      5.57679         0.001956      0.001926      0.006133
      2.68536     11.33834     14.00168        -0.003813      0.001935     -0.004575
      4.05773     -0.00056      4.23626        -0.000316     -0.000811      0.000173
     -1.37295     11.34380     15.42702        -0.004977     -0.001821     -0.003259
      1.34956      1.98489      7.70705         0.002043     -0.003490      0.004741
      1.30583      9.11744     12.25724        -0.000895     -0.004040      0.009308
     -1.35080     -1.98517      7.70829        -0.000684      0.002961      0.005119
     -4.04917     13.52723     12.20833        -0.000425     -0.002833      0.000294
     -1.48291      5.41134     10.35461        -0.001406      0.003884      0.003286
      4.08438      6.01801      9.27184        -0.011865      0.000439     -0.005431
      1.46582     -5.40610     10.35358        -0.001368     -0.002950      0.001733
      1.31312     16.66723      9.28495         0.000206     -0.003381     -0.008594
     -1.43239    -10.72913     19.61503        -0.005475      0.001070      0.001969
      1.42010     10.72626     19.61982        -0.002492     -0.007373      0.000992
      2.59532     11.27321     10.21694         0.001240     -0.001829      0.004417
 -----------------------------------------------------------------------------------
    total drift:                               -0.009605      0.003113     -0.007939


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -653.58089251 eV

  energy  without entropy=     -653.58040002  energy(sigma->0) =     -653.58064627
 


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


    POTLOK:  cpu time    0.6194: real time    0.6207


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


 stress matrix after NEB project (eV)
     -0.70425      1.99828     -0.42099
      1.99828     -4.73075      0.03327
     -0.42099      0.03327     -2.73826
  FORCES: max atom, RMS     0.029084    0.008218
  FORCE total and by dimension    0.077960    0.027906
  Stress total and by dimension    6.222299    4.730753
 writing wavefunctions
     LOOP+:  cpu time  105.3985: real time  105.7681
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.327   0.412   6.042   6.780
  2        0.340   0.436   6.017   6.793
  3        0.324   0.407   6.040   6.770
  4        0.408   0.589   6.209   7.206
  5        0.327   0.412   6.042   6.780
  6        0.340   0.437   6.016   6.793
  7        0.633   0.048   0.000   0.681
  8        0.631   0.049   0.000   0.680
  9        0.632   0.048   0.000   0.680
 10        0.629   0.048   0.000   0.678
 11        0.632   0.048   0.000   0.680
 12        0.633   0.048   0.000   0.681
 13        0.633   0.048   0.000   0.680
 14        0.631   0.049   0.000   0.680
 15        0.632   0.048   0.000   0.680
 16        0.629   0.048   0.000   0.677
 17        0.632   0.048   0.000   0.680
 18        0.633   0.048   0.000   0.681
 19        0.632   0.047   0.000   0.679
 20        0.642   0.043   0.000   0.685
 21        0.642   0.043   0.000   0.685
 22        0.641   0.043   0.000   0.684
 23        0.867   1.795   0.000   2.662
 24        0.866   1.791   0.000   2.657
 25        0.866   1.791   0.000   2.657
 26        0.864   1.788   0.000   2.651
 27        0.866   1.792   0.000   2.658
 28        0.867   1.798   0.000   2.664
 29        0.866   1.790   0.000   2.656
 30        0.868   1.795   0.000   2.662
 31        0.864   1.788   0.000   2.652
 32        0.866   1.791   0.000   2.656
 33        0.866   1.792   0.000   2.658
 34        0.867   1.798   0.000   2.665
 35        0.865   1.802   0.000   2.667
 36        0.863   1.797   0.000   2.660
 37        0.863   1.799   0.000   2.661
 38        0.862   1.791   0.000   2.653
 39        0.863   1.799   0.000   2.661
 40        0.863   1.797   0.000   2.660
 41        0.862   1.797   0.000   2.659
 42        0.865   1.803   0.000   2.668
 43        0.862   1.798   0.000   2.661
 44        0.862   1.791   0.000   2.654
 45        0.863   1.798   0.000   2.661
 46        0.863   1.798   0.000   2.661
 47        0.852   1.739   0.000   2.592
 48        0.851   1.736   0.000   2.587
 49        0.852   1.738   0.000   2.590
 50        0.850   1.733   0.000   2.583
 51        0.852   1.738   0.000   2.589
 52        0.851   1.738   0.000   2.590
 53        0.851   1.735   0.000   2.586
 54        0.853   1.739   0.000   2.592
 55        0.852   1.738   0.000   2.590
 56        0.850   1.733   0.000   2.584
 57        0.852   1.737   0.000   2.589
 58        0.852   1.739   0.000   2.590
 59        0.841   1.807   0.000   2.648
 60        1.248   2.608   0.000   3.856
 61        1.248   2.614   0.000   3.863
 62        1.248   2.605   0.000   3.853
 63        1.245   2.614   0.000   3.859
 64        1.248   2.608   0.000   3.856
 65        1.248   2.614   0.000   3.862
 66        1.248   2.607   0.000   3.855
 67        1.248   2.615   0.000   3.864
 68        1.248   2.604   0.000   3.852
 69        1.245   2.612   0.000   3.857
 70        1.248   2.607   0.000   3.855
 71        1.248   2.614   0.000   3.863
 72        1.255   2.574   0.000   3.829
 73        1.255   2.584   0.000   3.839
 74        1.255   2.574   0.000   3.829
 75        1.255   2.586   0.000   3.841
 76        1.255   2.574   0.000   3.830
 77        1.255   2.562   0.000   3.817
 78        1.598   3.533   0.000   5.130
 79        1.598   3.534   0.000   5.132
 80        1.598   3.533   0.000   5.130
 81        1.600   3.526   0.000   5.126
 82        1.598   3.533   0.000   5.130
 83        1.600   3.528   0.000   5.127
 84        1.560   3.585   0.000   5.146
 85        1.560   3.581   0.000   5.141
 86        1.561   3.586   0.000   5.147
 87        1.560   3.580   0.000   5.140
 88        1.560   3.584   0.000   5.144
 89        1.560   3.585   0.000   5.145
 90        1.600   3.276   0.000   4.876
------------------------------------------------
tot       87.065 161.913  36.366 285.343
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.038   3.449   3.508
  2        0.020   0.038   3.503   3.562
  3        0.020   0.038   3.455   3.513
  4        0.028   0.012   2.524   2.564
  5        0.021   0.038   3.449   3.508
  6        0.021   0.038   3.503   3.562
  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        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.001   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        0.002   0.009   0.000   0.011
 24        0.002   0.010   0.000   0.013
 25        0.002   0.010   0.000   0.012
 26        0.001   0.007   0.000   0.008
 27        0.002   0.010   0.000   0.012
 28        0.001   0.006   0.000   0.007
 29        0.002   0.011   0.000   0.013
 30        0.002   0.010   0.000   0.012
 31        0.001   0.008   0.000   0.009
 32        0.002   0.010   0.000   0.013
 33        0.002   0.010   0.000   0.012
 34        0.001   0.006   0.000   0.008
 35        0.000   0.002   0.000   0.003
 36        0.000   0.001   0.000   0.002
 37        0.000   0.001   0.000   0.002
 38        0.000   0.002   0.000   0.002
 39        0.000   0.001   0.000   0.002
 40        0.000   0.003   0.000   0.003
 41        0.000   0.001   0.000   0.002
 42        0.000   0.002   0.000   0.002
 43        0.000   0.001   0.000   0.001
 44        0.000   0.001   0.000   0.002
 45        0.000   0.001   0.000   0.001
 46        0.000   0.002   0.000   0.003
 47        0.000   0.005   0.000   0.005
 48        0.000   0.004   0.000   0.005
 49        0.000   0.004   0.000   0.004
 50        0.000   0.005   0.000   0.005
 51        0.000   0.004   0.000   0.004
 52        0.000   0.003   0.000   0.003
 53        0.000   0.005   0.000   0.005
 54        0.000   0.006   0.000   0.006
 55        0.000   0.005   0.000   0.005
 56        0.000   0.005   0.000   0.005
 57        0.000   0.004   0.000   0.004
 58        0.000   0.003   0.000   0.003
 59        0.001   0.003   0.000   0.004
 60        0.009   0.027   0.000   0.036
 61        0.010   0.027   0.000   0.037
 62        0.010   0.028   0.000   0.037
 63        0.003   0.010   0.000   0.013
 64        0.009   0.027   0.000   0.036
 65        0.010   0.038   0.000   0.048
 66        0.009   0.027   0.000   0.036
 67        0.010   0.025   0.000   0.035
 68        0.009   0.027   0.000   0.037
 69        0.003   0.008   0.000   0.012
 70        0.009   0.026   0.000   0.035
 71        0.010   0.037   0.000   0.047
 72        0.014   0.030   0.000   0.045
 73        0.015   0.034   0.000   0.049
 74        0.014   0.030   0.000   0.045
 75        0.015   0.034   0.000   0.049
 76        0.014   0.030   0.000   0.045
 77       -0.003  -0.016   0.000  -0.020
 78        0.008   0.137   0.000   0.145
 79        0.008   0.136   0.000   0.144
 80        0.008   0.136   0.000   0.144
 81        0.009   0.161   0.000   0.170
 82        0.008   0.136   0.000   0.144
 83        0.009   0.161   0.000   0.170
 84        0.000   0.010   0.000   0.010
 85        0.000   0.010   0.000   0.010
 86        0.000   0.010   0.000   0.011
 87        0.000   0.009   0.000   0.009
 88        0.000   0.006   0.000   0.006
 89        0.000   0.006   0.000   0.006
 90        0.007   0.510   0.000   0.517
------------------------------------------------
tot        0.395   2.265  19.883  22.543
 

 total amount of memory used by VASP on root node   160875. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39344. kBytes
   fftplans  :      10064. kBytes
   grid      :      30170. kBytes
   one-center:        279. kBytes
   wavefun   :      51018. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      211.860
                            User time (sec):      207.355
                          System time (sec):        4.505
                         Elapsed time (sec):      215.838
  
                   Maximum memory used (kb):      335264.
                   Average memory used (kb):           0.
  
                          Minor page faults:        91511
                          Major page faults:            8
                 Voluntary context switches:        28730
