 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.31  03:30:39
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE 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  0.306-  69 2.01  55 2.11  65 2.12  75 2.41  73 2.42
   2  0.496  0.805  0.694-  70 2.01  56 2.09  66 2.11  76 2.33  74 2.42
   3  0.193  0.193  0.386-  71 2.01  63 2.12  57 2.12  77 2.41  75 2.41
   4  0.802  0.801  0.603-  85 1.65  64 2.05  58 2.05  72 2.15  78 2.58  76 2.59
   5  0.807  0.113  0.306-  67 2.01  61 2.11  59 2.12  73 2.41  77 2.42
   6  0.198  0.889  0.694-  68 2.01  62 2.10  60 2.11  78 2.33  74 2.41
   7  0.642  0.382  0.393-  32 1.09
   8  0.353  0.620  0.607-  31 1.09
   9  0.251  0.106  0.489-  33 1.09
  10  0.755  0.892  0.512-  34 1.09
  11  0.761  0.011  0.117-  35 1.09
  12  0.238  0.987  0.880-  36 1.09
  13  0.751  0.011  0.393-  37 1.09
  14  0.254  0.987  0.607-  38 1.09
  15  0.238  0.383  0.489-  39 1.09
  16  0.758  0.620  0.512-  40 1.09
  17  0.356  0.106  0.117-  41 1.09
  18  0.642  0.893  0.880-  42 1.09
  19  0.169  0.682  0.605-  56 1.37  31 1.40  27 1.42
  20  0.826  0.320  0.396-  55 1.37  32 1.40  28 1.42
  21  0.430  0.103  0.423-  57 1.37  33 1.40  25 1.42
  22  0.577  0.896  0.578-  58 1.37  34 1.41  26 1.42
  23  0.006  0.076  0.179-  59 1.37  35 1.40  29 1.42
  24  0.992  0.922  0.817-  60 1.37  36 1.41  30 1.42
  25  0.571  0.076  0.396-  61 1.37  37 1.40  21 1.42
  26  0.436  0.923  0.605-  62 1.37  38 1.40  22 1.42
  27  0.001  0.682  0.578-  64 1.37  40 1.41  19 1.42
  28  0.993  0.320  0.423-  63 1.37  39 1.40  20 1.42
  29  0.173  0.103  0.179-  65 1.37  41 1.40  23 1.42
  30  0.825  0.895  0.817-  66 1.37  42 1.41  24 1.42
  31  0.225  0.621  0.588-   8 1.09  43 1.38  19 1.40
  32  0.769  0.381  0.413-   7 1.09  44 1.38  20 1.40
  33  0.359  0.086  0.468-   9 1.09  45 1.38  21 1.40
  34  0.648  0.912  0.533-  10 1.09  46 1.38  22 1.41
  35  0.890  0.032  0.118-  11 1.09  47 1.38  23 1.40
  36  0.109  0.966  0.878-  12 1.09  48 1.38  24 1.41
  37  0.643  0.032  0.413-  13 1.09  49 1.38  25 1.40
  38  0.363  0.967  0.588-  14 1.09  50 1.38  26 1.40
  39  0.109  0.381  0.468-  15 1.09  51 1.38  28 1.40
  40  0.886  0.621  0.533-  16 1.09  52 1.38  27 1.41
  41  0.229  0.087  0.118-  17 1.09  53 1.38  29 1.40
  42  0.769  0.912  0.878-  18 1.09  54 1.38  30 1.41
  43  0.110  0.561  0.544-  31 1.38  79 1.38  52 1.43
  44  0.884  0.441  0.456-  80 1.38  32 1.38  51 1.43
  45  0.431  0.043  0.483-  81 1.38  33 1.38  49 1.43
  46  0.575  0.956  0.517-  82 1.38  34 1.38  50 1.43
  47  0.945  0.016  0.058-  84 1.38  35 1.38  53 1.43
  48  0.053  0.982  0.938-  83 1.38  36 1.38  54 1.42
  49  0.572  0.016  0.456-  82 1.38  37 1.38  45 1.43
  50  0.434  0.982  0.544-  38 1.38  81 1.38  46 1.43
  51  0.052  0.441  0.483-  79 1.38  39 1.38  44 1.43
  52  0.942  0.561  0.517-  80 1.38  40 1.38  43 1.43
  53  0.113  0.043  0.058-  83 1.38  41 1.38  47 1.43
  54  0.885  0.955  0.938-  84 1.38  42 1.38  48 1.42
  55  0.745  0.253  0.355-  67 1.34  20 1.37   1 2.11
  56  0.250  0.748  0.646-  68 1.34  19 1.37   2 2.09
  57  0.390  0.144  0.398-  69 1.34  21 1.37   3 2.12
  58  0.617  0.856  0.606-  70 1.33  22 1.37   4 2.05
  59  0.992  0.102  0.246-  71 1.34  23 1.37   5 2.12
  60  0.005  0.896  0.750-  72 1.34  24 1.37   6 2.11
  61  0.610  0.102  0.355-  69 1.34  25 1.37   5 2.11
  62  0.396  0.898  0.646-  70 1.34  26 1.37   6 2.10
  63  0.008  0.253  0.398-  67 1.34  28 1.37   3 2.12
  64  0.988  0.749  0.606-  68 1.33  27 1.37   4 2.05
  65  0.254  0.144  0.246-  71 1.34  29 1.37   1 2.12
  66  0.745  0.855  0.750-  72 1.34  30 1.37   2 2.11
  67  0.858  0.216  0.358-  55 1.34  63 1.34   5 2.01
  68  0.138  0.786  0.645-  64 1.33  56 1.34   6 2.01
  69  0.500  0.142  0.358-  61 1.34  57 1.34   1 2.01
  70  0.506  0.858  0.644-  58 1.33  62 1.34   2 2.01
  71  0.142  0.142  0.284-  65 1.34  59 1.34   3 2.01
  72  0.856  0.856  0.712-  66 1.34  60 1.34   4 2.15
  73  0.608  0.108  0.216-   5 2.41   1 2.42
  74  0.392  0.893  0.785-   6 2.41   2 2.42
  75  0.392  0.284  0.392-   3 2.41   1 2.41
  76  0.606  0.715  0.619-   2 2.33   4 2.59
  77  0.000  0.108  0.392-   3 2.41   5 2.42
  78  0.012  0.905  0.619-   6 2.33   4 2.58
  79  0.164  0.501  0.527-  51 1.38  43 1.38
  80  0.831  0.501  0.473-  44 1.38  52 1.38
  81  0.362  0.025  0.527-  45 1.38  50 1.38
  82  0.642  0.972  0.473-  49 1.38  46 1.38
  83  0.166  0.026  0.998-  53 1.38  48 1.38
  84  0.832  0.972  0.998-  47 1.38  54 1.38
  85  0.760  0.759  0.519-   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=    250
   number of dos      NEDOS =    301   number of ions     NIONS =     85
   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  12  36  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 =     378.0000    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 =  0.10E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.56       287.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.771102  1.457171  8.089998  0.594598
  Thomas-Fermi vector in A             =   1.872448
 
 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           61
 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) 
   0.49968600  0.19306266  0.30648030
   0.49613932  0.80537136  0.69414088
   0.19282989  0.19295368  0.38599062
   0.80194097  0.80126808  0.60262932
   0.80672053  0.11345937  0.30643551
   0.19758533  0.88860628  0.69410067
   0.64157630  0.38168321  0.39300131
   0.35319414  0.61998256  0.60714856
   0.25058554  0.10572131  0.48855620
   0.75490096  0.89197249  0.51201713
   0.76058304  0.01104249  0.11694275
   0.23782860  0.98683395  0.87955315
   0.75147152  0.01137595  0.39310209
   0.25364116  0.98688820  0.60700299
   0.23795644  0.38289289  0.48856740
   0.75756437  0.62017885  0.51178046
   0.35626606  0.10591000  0.11689847
   0.64158640  0.89277799  0.87955162
   0.16881157  0.68197675  0.60496401
   0.82554791  0.31978256  0.39615851
   0.43038656  0.10334808  0.42332634
   0.57716174  0.89600376  0.57833621
   0.00604526  0.07618195  0.17937831
   0.99196358  0.92166698  0.81689414
   0.57068627  0.07643000  0.39621246
   0.43611800  0.92281823  0.60483728
   0.00138427  0.68230663  0.57837031
   0.99297269  0.31999425  0.42328969
   0.17329928  0.10323726  0.17937119
   0.82473775  0.89531279  0.81689822
   0.22502035  0.62108396  0.58801141
   0.76944543  0.38064907  0.41255072
   0.35899666  0.08649901  0.46772467
   0.64792188  0.91215689  0.53331031
   0.88968883  0.03174315  0.11828900
   0.10856481  0.96611311  0.87800076
   0.64316041  0.03197170  0.41263471
   0.36289595  0.96679943  0.58793863
   0.10870667  0.38124211  0.46769464
   0.88564303  0.62117936  0.53316881
   0.22852685  0.08657286  0.11827678
   0.76930241  0.91193847  0.87800687
   0.11005207  0.56144921  0.54390575
   0.88430434  0.44065430  0.45626091
   0.43136655  0.04264966  0.48349134
   0.57457388  0.95550861  0.51698121
   0.94538121  0.01572604  0.05848486
   0.05264917  0.98231233  0.93776622
   0.57201174  0.01570428  0.45635813
   0.43384846  0.98247281  0.54395105
   0.05204425  0.44083583  0.48342874
   0.94248101  0.56146536  0.51683972
   0.11301488  0.04276663  0.05848181
   0.88502674  0.95546022  0.93776978
   0.74533684  0.25315793  0.35524008
   0.24986651  0.74835229  0.64632322
   0.39022600  0.14430094  0.39772464
   0.61725876  0.85624312  0.60551931
   0.99201807  0.10180709  0.24597886
   0.00534686  0.89574646  0.75024677
   0.61002986  0.10214492  0.35530014
   0.39604813  0.89755611  0.64594200
   0.00755889  0.25344702  0.39770327
   0.98831529  0.74924975  0.60582775
   0.25399330  0.14420468  0.24596563
   0.74462033  0.85463786  0.75025135
   0.85781827  0.21563893  0.35766333
   0.13808476  0.78634389  0.64490520
   0.49993091  0.14206002  0.35768267
   0.50625586  0.85806225  0.64443287
   0.14184052  0.14184308  0.28362608
   0.85590552  0.85613053  0.71212518
   0.60783134  0.10783290  0.21561565
   0.39245744  0.89257573  0.78500247
   0.39161546  0.28380394  0.39173242
   0.60633673  0.71469745  0.61932590
   0.00012389  0.10792445  0.39174362
   0.01247179  0.90476855  0.61946078
   0.16443677  0.50127433  0.52664776
   0.83057156  0.50073665  0.47285773
   0.36211986  0.02538314  0.52667118
   0.64248664  0.97228668  0.47302366
   0.16609629  0.02577367  0.99818062
   0.83201964  0.97238100  0.99818673
   0.76048868  0.75901280  0.51878962
 
 position of ions in cartesian coordinates  (Angst):
   2.70375000  0.90366000  6.02146000
  -0.03060000 10.39747000 13.63788000
  -0.00145000 -0.00062000  7.58361000
   2.70991000 11.34231000 11.83994000
   5.41107000 -0.90169000  6.02058000
  -2.67869000 12.28617000 13.63709000
   3.11086000  4.20133000  7.72135000
  -0.45374000  7.17846000 11.92873000
   0.42580000 -3.14285000  9.59873000
   2.32789000 14.42773000 10.05967000
   5.82643000 -1.07586000  2.29759000
  -3.11962000 12.41113000 17.28070000
   5.00440000 -4.20050000  7.72333000
  -2.25402000 15.50363000 11.92587000
  -0.42666000  3.14486000  9.59895000
   3.08553000  8.26458000 10.05502000
   2.28853000  1.07678000  2.29672000
   0.41167000 10.27742000 17.28067000
  -2.11197000  8.60962000 11.88581000
   4.76287000  2.76126000  7.78338000
   2.06793000 -2.45685000  8.31715000
   0.69506000 13.76699000 11.36265000
  -0.64239000 -0.30627000  3.52427000
   3.34661000 11.64345000 16.04963000
   3.35276000 -2.75998000  7.78444000
  -0.59387000 14.07472000 11.88332000
  -3.39971000  8.91873000 11.36332000
   6.04767000  2.45834000  8.31643000
   0.64182000  0.30758000  3.52413000
   2.06074000 11.04554000 16.04971000
  -1.44517000  7.42050000 11.55274000
   4.09852000  3.95614000  8.10544000
   1.41401000 -3.34265000  9.18945000
   1.34745000 14.64412000 10.47802000
   6.81457000 -0.62152000  2.32404000
  -4.10843000 11.95867000 17.25020000
   4.01680000 -3.95481000  8.10709000
  -1.26140000 15.26413000 11.55131000
  -1.41468000  3.34415000  9.18886000
   4.06441000  8.04469000 10.47524000
   1.30042000  0.62247000  2.32380000
   1.40052000 10.72961000 17.25032000
  -2.09754000  6.56789000 10.68619000
   4.75007000  4.82164000  8.96422000
   2.07733000 -4.51623000  9.49922000
   0.67906000 15.81279000 10.15720000
   7.47170000 -0.30658000  1.14906000
  -4.76776000 11.64830000 18.42442000
   3.36509000 -4.81976000  8.96613000
  -0.60896000 16.11860000 10.68708000
  -2.07835000  4.51762000  9.49799000
   4.73144000  6.87524000 10.15442000
   0.64326000  0.30689000  1.14900000
   2.06026000 11.03910000 18.42449000
   4.40287000  1.71393000  6.97945000
  -1.74564000  9.64630000 12.69840000
   1.70046000 -1.23743000  7.81415000
   1.05451000 12.55668000 11.89672000
   7.11000000 -0.48033000  4.83278000
  -4.41008000 11.81134000 14.74020000
   3.71318000 -1.71259000  6.98063000
  -0.96193000 13.03542000 12.69091000
  -1.70043000  1.23887000  7.81373000
   4.35457000 10.12596000 11.90278000
   1.00569000  0.48164000  4.83252000
   1.70090000 10.87871000 14.74029000
   5.41070000  0.83530000  7.02706000
  -2.75179000 10.52425000 12.67054000
   2.70520000 -0.83411000  7.02744000
   0.04343000 12.15659000 12.66126000
  -0.00002000  0.00092000  5.57244000
   2.70318000 11.34500000 13.99122000
   4.05788000  0.00075000  4.23623000
  -1.35384000 11.34521000 15.42305000
   1.35050000  1.99526000  7.69642000
   1.31149000  9.18902000 12.16798000
  -1.35091000 -1.99482000  7.69664000
  -4.02281000 13.49939000 12.17063000
  -1.44666000  5.39852000 10.34712000
   4.10652000  5.99641000  9.29030000
   1.44523000 -5.39768000 10.34758000
   1.30376000 16.69198000  9.29356000
  -1.42243000-10.73669000 19.61139000
   1.42082000 10.73771000 19.61151000
   2.71466000 11.33463000 10.19273000
 


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


 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   198012. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38571. kBytes
   fftplans  :      13559. kBytes
   grid      :      44755. kBytes
   one-center:        279. kBytes
   wavefun   :      70848. kBytes
 
     INWAV:  cpu time    7.1811: real time    7.1892
 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          867 (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    0.0049: real time    0.0065


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


    POTLOK:  cpu time    0.5201: real time    0.5226
    SETDIJ:  cpu time    0.0365: real time    0.0397
    TRIAL :  cpu time    8.7655: real time    8.7938
    CORREC:  cpu time    2.9835: real time    2.9868
    CHARGE:  cpu time    0.6686: real time    0.6686
    --------------------------------------------
      LOOP:  cpu time   12.9949: real time   13.0336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6229331E+03  (-0.1361401E-02)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4637041 magnetization      15.7391561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59321.99833769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88325150
  PAW double counting   =     35041.70359230   -35165.28076961
  entropy T*S    EENTRO =        -0.00100976
  eigenvalues    EBANDS =     -4279.65853584
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93309040 eV

  energy without entropy =     -622.93208064  energy(sigma->0) =     -622.93258552


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




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


    POTLOK:  cpu time    0.5173: real time    0.5174
    SETDIJ:  cpu time    0.0172: real time    0.0172
    TRIAL :  cpu time    8.8031: real time    8.8053
    CORREC:  cpu time    2.9973: real time    2.9979
    CHARGE:  cpu time    0.6674: real time    0.6676
    --------------------------------------------
      LOOP:  cpu time   13.0030: real time   13.0077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042147E-03  (-0.5295552E-03)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4628869 magnetization      15.7398447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59322.82681301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88498472
  PAW double counting   =     35041.98417431   -35165.59145685
  entropy T*S    EENTRO =        -0.00105620
  eigenvalues    EBANDS =     -4278.80189526
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93319461 eV

  energy without entropy =     -622.93213841  energy(sigma->0) =     -622.93266651


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




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


    POTLOK:  cpu time    0.5181: real time    0.5181
    SETDIJ:  cpu time    0.0173: real time    0.0173
    TRIAL :  cpu time    8.7395: real time    8.7416
    CORREC:  cpu time    2.9866: real time    2.9874
    CHARGE:  cpu time    0.6666: real time    0.6666
    --------------------------------------------
      LOOP:  cpu time   12.9288: real time   12.9317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5824404E-03  (-0.4714016E-05)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4628079 magnetization      15.7399129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59322.46332358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88426308
  PAW double counting   =     35041.86652165   -35165.46033117
  entropy T*S    EENTRO =        -0.00105924
  eigenvalues    EBANDS =     -4279.17867207
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93377705 eV

  energy without entropy =     -622.93271781  energy(sigma->0) =     -622.93324743


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




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


    POTLOK:  cpu time    0.5171: real time    0.5173
    SETDIJ:  cpu time    0.0174: real time    0.0173
    TRIAL :  cpu time    8.7147: real time    8.7169
    CORREC:  cpu time    2.9849: real time    2.9855
    CHARGE:  cpu time    0.6646: real time    0.6648
    --------------------------------------------
      LOOP:  cpu time   12.8992: real time   12.9024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4780813E-05  (-0.5147905E-05)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4627790 magnetization      15.7399618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59322.42895149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88423277
  PAW double counting   =     35041.85760734   -35165.45009810
  entropy T*S    EENTRO =        -0.00104074
  eigenvalues    EBANDS =     -4279.21433435
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93378183 eV

  energy without entropy =     -622.93274109  energy(sigma->0) =     -622.93326146


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




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


    POTLOK:  cpu time    0.5173: real time    0.5173
    SETDIJ:  cpu time    0.0170: real time    0.0170
    TRIAL :  cpu time    8.7377: real time    8.7399
    CORREC:  cpu time    2.9941: real time    2.9948
    CHARGE:  cpu time    0.6681: real time    0.6684
    --------------------------------------------
      LOOP:  cpu time   12.9349: real time   12.9381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5148635E-05  (-0.2605727E-05)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4628407 magnetization      15.7399212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59322.42597022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88474052
  PAW double counting   =     35041.89144308   -35165.48315954
  entropy T*S    EENTRO =        -0.00102565
  eigenvalues    EBANDS =     -4279.21862133
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93378698 eV

  energy without entropy =     -622.93276133  energy(sigma->0) =     -622.93327416


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




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


    POTLOK:  cpu time    0.5170: real time    0.5175
    SETDIJ:  cpu time    0.0172: real time    0.0172
    TRIAL :  cpu time    8.7838: real time    8.7858
    CORREC:  cpu time    2.9978: real time    2.9987
    CHARGE:  cpu time    0.6692: real time    0.6694
    --------------------------------------------
      LOOP:  cpu time   12.9861: real time   12.9892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2335382E-05  (-0.3010689E-05)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4628567 magnetization      15.7399121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59322.45526045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88496409
  PAW double counting   =     35041.91593362   -35165.50855470
  entropy T*S    EENTRO =        -0.00100747
  eigenvalues    EBANDS =     -4279.18866747
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93378931 eV

  energy without entropy =     -622.93278184  energy(sigma->0) =     -622.93328558


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




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


    POTLOK:  cpu time    0.5170: real time    0.5175
    SETDIJ:  cpu time    0.0174: real time    0.0174
    TRIAL :  cpu time    8.7597: real time    8.7621
    CORREC:  cpu time    2.9931: real time    2.9937
    CHARGE:  cpu time    0.6666: real time    0.6668
    --------------------------------------------
      LOOP:  cpu time   12.9549: real time   12.9581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3011821E-05  (-0.4631481E-05)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4628943 magnetization      15.7398022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59322.45363925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88479330
  PAW double counting   =     35041.91896806   -35165.51190175
  entropy T*S    EENTRO =        -0.00097493
  eigenvalues    EBANDS =     -4279.18982646
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93379233 eV

  energy without entropy =     -622.93281740  energy(sigma->0) =     -622.93330486


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




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


    POTLOK:  cpu time    0.5182: real time    0.5184
    SETDIJ:  cpu time    0.0170: real time    0.0170
    TRIAL :  cpu time    8.7522: real time    8.7541
    CORREC:  cpu time    2.9973: real time    2.9982
    CHARGE:  cpu time    0.6689: real time    0.6689
    --------------------------------------------
      LOOP:  cpu time   12.9543: real time   12.9572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4621739E-05  (-0.9490396E-06)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4628694 magnetization      15.7397533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59322.45787352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88382968
  PAW double counting   =     35041.88238494   -35165.47602466
  entropy T*S    EENTRO =        -0.00096554
  eigenvalues    EBANDS =     -4279.18395970
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93379695 eV

  energy without entropy =     -622.93283141  energy(sigma->0) =     -622.93331418


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




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


    POTLOK:  cpu time    0.5176: real time    0.5178
    SETDIJ:  cpu time    0.0172: real time    0.0172
    TRIAL :  cpu time    8.7567: real time    8.7589
    CORREC:  cpu time    2.9923: real time    2.9929
    CHARGE:  cpu time    0.6694: real time    0.6696
    --------------------------------------------
      LOOP:  cpu time   12.9537: real time   12.9570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9451905E-06  (-0.7859333E-06)
 number of electron     377.9999994 magnetization      24.0000002
 augmentation part       31.4627905 magnetization      15.7397544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       210.87156424
  Ewald energy   TEWEN  =     42384.97086962
  -Hartree energ DENC   =    -59322.46113362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1246.88373982
  PAW double counting   =     35041.86550835   -35165.45848172
  entropy T*S    EENTRO =        -0.00095950
  eigenvalues    EBANDS =     -4279.18128643
  atomic energy  EATOM  =     19259.57638739
  ---------------------------------------------------
  free energy    TOTEN  =      -622.93379789 eV

  energy without entropy =     -622.93283840  energy(sigma->0) =     -622.93331815


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


  average scaling for gradient   0.9187


 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 -52.8619       2 -52.9855       3 -52.8667       4 -52.9428       5 -52.8658
       6 -52.9936       7 -41.0688       8 -40.9411       9 -41.0800      10 -40.8234
      11 -41.1084      12 -41.0791      13 -41.0677      14 -40.9360      15 -41.0825
      16 -40.8245      17 -41.1086      18 -41.0794      19 -58.4604      20 -58.5453
      21 -58.5464      22 -58.4631      23 -58.5663      24 -58.4732      25 -58.5428
      26 -58.4516      27 -58.4688      28 -58.5480      29 -58.5658      30 -58.4724
      31 -57.6744      32 -57.7794      33 -57.7859      34 -57.6647      35 -57.8162
      36 -57.7851      37 -57.7769      38 -57.6691      39 -57.7888      40 -57.6700
      41 -57.8160      42 -57.7844      43 -59.3385      44 -59.4054      45 -59.4091
      46 -59.3242      47 -59.4395      48 -59.3951      49 -59.4017      50 -59.3304
      51 -59.4111      52 -59.3279      53 -59.4388      54 -59.3942      55 -73.3211
      56 -73.2580      57 -73.3140      58 -73.3849      59 -73.3318      60 -73.2307
      61 -73.3206      62 -73.2510      63 -73.3171      64 -73.4052      65 -73.3319
      66 -73.2297      67 -74.0553      68 -74.0372      69 -74.0535      70 -74.0282
      71 -74.0686      72 -73.9342      73 -98.3435      74 -98.3973      75 -98.3406
      76 -97.9790      77 -98.3435      78 -97.9851      79 -80.8675      80 -80.8353
      81 -80.8603      82 -80.8324      83 -80.8892      84 -80.8888      85 -77.7273
 
 
 
 E-fermi :  -2.7429     XC(G=0):  -3.0161     alpha+bet : -2.2357


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8192      1.00000
      2     -26.7870      1.00000
      3     -26.7809      1.00000
      4     -26.2296      1.00000
      5     -26.2134      1.00000
      6     -26.1685      1.00000
      7     -26.1445      1.00000
      8     -26.1348      1.00000
      9     -26.0700      1.00000
     10     -25.9444      1.00000
     11     -25.9095      1.00000
     12     -25.9038      1.00000
     13     -21.0741      1.00000
     14     -21.0661      1.00000
     15     -21.0614      1.00000
     16     -21.0064      1.00000
     17     -20.9937      1.00000
     18     -20.8937      1.00000
     19     -20.7401      1.00000
     20     -20.6984      1.00000
     21     -20.6885      1.00000
     22     -20.3539      1.00000
     23     -20.1245      1.00000
     24     -20.0847      1.00000
     25     -20.0734      1.00000
     26     -18.5765      1.00000
     27     -18.5379      1.00000
     28     -18.5278      1.00000
     29     -18.2108      1.00000
     30     -18.1705      1.00000
     31     -18.1550      1.00000
     32     -18.1131      1.00000
     33     -18.0946      1.00000
     34     -17.9899      1.00000
     35     -17.9878      1.00000
     36     -17.7043      1.00000
     37     -17.6781      1.00000
     38     -17.5662      1.00000
     39     -17.4944      1.00000
     40     -17.4844      1.00000
     41     -17.2227      1.00000
     42     -17.1803      1.00000
     43     -17.1687      1.00000
     44     -15.3746      1.00000
     45     -15.3614      1.00000
     46     -15.3303      1.00000
     47     -15.3125      1.00000
     48     -15.2995      1.00000
     49     -15.2948      1.00000
     50     -15.0801      1.00000
     51     -15.0351      1.00000
     52     -15.0278      1.00000
     53     -13.8898      1.00000
     54     -13.8835      1.00000
     55     -13.7592      1.00000
     56     -13.6974      1.00000
     57     -13.6423      1.00000
     58     -13.6289      1.00000
     59     -13.4077      1.00000
     60     -13.3809      1.00000
     61     -13.3664      1.00000
     62     -12.8878      1.00000
     63     -12.8806      1.00000
     64     -12.7631      1.00000
     65     -12.6783      1.00000
     66     -12.6059      1.00000
     67     -12.5859      1.00000
     68     -12.1718      1.00000
     69     -11.9303      1.00000
     70     -11.9268      1.00000
     71     -11.2848      1.00000
     72     -10.9409      1.00000
     73     -10.9187      1.00000
     74     -10.7686      1.00000
     75     -10.6901      1.00000
     76     -10.6701      1.00000
     77     -10.6009      1.00000
     78     -10.5926      1.00000
     79     -10.5675      1.00000
     80     -10.4066      1.00000
     81     -10.4014      1.00000
     82     -10.3884      1.00000
     83     -10.3689      1.00000
     84     -10.3266      1.00000
     85     -10.2776      1.00000
     86     -10.2539      1.00000
     87     -10.1705      1.00000
     88      -9.9698      1.00000
     89      -9.8180      1.00000
     90      -9.7698      1.00000
     91      -9.7576      1.00000
     92      -9.7144      1.00000
     93      -9.6745      1.00000
     94      -9.5958      1.00000
     95      -9.5900      1.00000
     96      -9.4795      1.00000
     97      -9.4649      1.00000
     98      -9.1580      1.00000
     99      -9.1197      1.00000
    100      -9.0841      1.00000
    101      -8.8831      1.00000
    102      -8.8456      1.00000
    103      -8.8405      1.00000
    104      -8.7462      1.00000
    105      -8.6941      1.00000
    106      -8.6782      1.00000
    107      -8.6630      1.00000
    108      -8.6248      1.00000
    109      -8.5957      1.00000
    110      -8.5160      1.00000
    111      -8.4898      1.00000
    112      -8.4327      1.00000
    113      -8.4066      1.00000
    114      -8.3830      1.00000
    115      -8.2376      1.00000
    116      -8.2380      1.00000
    117      -8.0351      1.00000
    118      -8.0105      1.00000
    119      -7.9793      1.00000
    120      -7.8848      1.00000
    121      -7.8805      1.00000
    122      -7.8371      1.00000
    123      -7.8331      1.00000
    124      -7.7839      1.00000
    125      -7.7821      1.00000
    126      -7.6042      1.00000
    127      -7.5707      1.00000
    128      -7.5000      1.00000
    129      -7.4233      1.00000
    130      -7.3321      1.00000
    131      -7.2612      1.00000
    132      -7.2354      1.00000
    133      -7.0891      1.00000
    134      -7.0875      1.00000
    135      -7.0625      1.00000
    136      -7.0126      1.00000
    137      -7.0060      1.00000
    138      -6.9391      1.00000
    139      -6.9130      1.00000
    140      -6.8950      1.00000
    141      -6.8883      1.00000
    142      -6.8556      1.00000
    143      -6.8160      1.00000
    144      -6.8076      1.00000
    145      -6.7363      1.00000
    146      -6.7155      1.00000
    147      -6.6797      1.00000
    148      -6.5989      1.00000
    149      -6.5520      1.00000
    150      -6.5132      1.00000
    151      -6.4606      1.00000
    152      -6.4150      1.00000
    153      -6.3966      1.00000
    154      -6.2853      1.00000
    155      -6.2561      1.00000
    156      -6.2227      1.00000
    157      -6.1717      1.00000
    158      -6.0608      1.00000
    159      -6.0219      1.00000
    160      -5.9887      1.00000
    161      -5.9467      1.00000
    162      -5.8790      1.00000
    163      -5.8672      1.00000
    164      -5.8551      1.00000
    165      -5.6156      1.00000
    166      -5.4997      1.00000
    167      -5.4618      1.00000
    168      -5.3871      1.00000
    169      -5.3287      1.00000
    170      -5.3065      1.00000
    171      -5.2129      1.00000
    172      -5.1866      1.00000
    173      -5.1756      1.00000
    174      -5.0917      1.00000
    175      -5.0486      1.00000
    176      -5.0308      1.00000
    177      -4.8859      1.00000
    178      -4.7986      1.00000
    179      -4.7950      1.00000
    180      -4.7929      1.00000
    181      -4.6582      1.00000
    182      -4.6328      1.00000
    183      -4.4479      1.00000
    184      -4.4187      1.00000
    185      -4.3958      1.00000
    186      -4.3028      1.00000
    187      -4.1336      1.00000
    188      -4.0281      1.00000
    189      -4.0192      1.00000
    190      -3.9992      1.00000
    191      -3.7946      1.00000
    192      -3.7240      1.00000
    193      -3.6797      1.00000
    194      -3.6366      1.00000
    195      -3.5630      1.00000
    196      -3.5475      1.00000
    197      -3.5309      1.00000
    198      -3.5286      1.00000
    199      -3.4927      1.00000
    200      -3.3847      1.00000
    201      -3.3762      1.00000
    202      -1.5304      0.00000
    203      -1.0387      0.00000
    204      -0.9411      0.00000
    205      -0.9254      0.00000
    206      -0.8788      0.00000
    207      -0.7701      0.00000
    208      -0.7516      0.00000
    209       0.2895      0.00000
    210       0.3330      0.00000
    211       0.3479      0.00000
    212       0.6128      0.00000
    213       0.6361      0.00000
    214       0.6383      0.00000
    215       0.7161      0.00000
    216       0.7446      0.00000
    217       0.7817      0.00000
    218       0.7950      0.00000
    219       1.0106      0.00000
    220       1.1124      0.00000
    221       1.1300      0.00000
    222       1.2885      0.00000
    223       1.4490      0.00000
    224       1.4827      0.00000
    225       1.5087      0.00000
    226       1.5613      0.00000
    227       1.5716      0.00000
    228       1.6797      0.00000
    229       1.8575      0.00000
    230       1.9612      0.00000
    231       2.0171      0.00000
    232       2.0199      0.00000
    233       2.0838      0.00000
    234       2.1088      0.00000
    235       2.1890      0.00000
    236       2.2432      0.00000
    237       2.3276      0.00000
    238       2.4050      0.00000
    239       2.5695      0.00000
    240       2.5701      0.00000
    241       2.6948      0.00000
    242       2.7529      0.00000
    243       2.7789      0.00000
    244       2.8410      0.00000
    245       2.8500      0.00000
    246       2.8648      0.00000
    247       2.9055      0.00000
    248       2.9339      0.00000
    249       2.9499      0.00000
    250       3.1220      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.8192      1.00000
      2     -26.7870      1.00000
      3     -26.7809      1.00000
      4     -26.2223      1.00000
      5     -26.2054      1.00000
      6     -26.1760      1.00000
      7     -26.1599      1.00000
      8     -26.1275      1.00000
      9     -26.0699      1.00000
     10     -25.9444      1.00000
     11     -25.9095      1.00000
     12     -25.9038      1.00000
     13     -21.0736      1.00000
     14     -21.0554      1.00000
     15     -21.0534      1.00000
     16     -21.0119      1.00000
     17     -21.0038      1.00000
     18     -20.9086      1.00000
     19     -20.7391      1.00000
     20     -20.6970      1.00000
     21     -20.6892      1.00000
     22     -20.3529      1.00000
     23     -20.1222      1.00000
     24     -20.0829      1.00000
     25     -20.0744      1.00000
     26     -18.5727      1.00000
     27     -18.5332      1.00000
     28     -18.5276      1.00000
     29     -18.2201      1.00000
     30     -18.1734      1.00000
     31     -18.1630      1.00000
     32     -18.0951      1.00000
     33     -18.0790      1.00000
     34     -18.0119      1.00000
     35     -17.9699      1.00000
     36     -17.7021      1.00000
     37     -17.6746      1.00000
     38     -17.5554      1.00000
     39     -17.5095      1.00000
     40     -17.4985      1.00000
     41     -17.2149      1.00000
     42     -17.1705      1.00000
     43     -17.1631      1.00000
     44     -15.3690      1.00000
     45     -15.3608      1.00000
     46     -15.3432      1.00000
     47     -15.3041      1.00000
     48     -15.2996      1.00000
     49     -15.2878      1.00000
     50     -15.0807      1.00000
     51     -15.0348      1.00000
     52     -15.0291      1.00000
     53     -13.8826      1.00000
     54     -13.8705      1.00000
     55     -13.7821      1.00000
     56     -13.7091      1.00000
     57     -13.6557      1.00000
     58     -13.6435      1.00000
     59     -13.4335      1.00000
     60     -13.3902      1.00000
     61     -13.3786      1.00000
     62     -12.8844      1.00000
     63     -12.8680      1.00000
     64     -12.7860      1.00000
     65     -12.6546      1.00000
     66     -12.6390      1.00000
     67     -12.5936      1.00000
     68     -12.1347      1.00000
     69     -11.9636      1.00000
     70     -11.9563      1.00000
     71     -11.2241      1.00000
     72     -10.9737      1.00000
     73     -10.9479      1.00000
     74     -10.7269      1.00000
     75     -10.7044      1.00000
     76     -10.6681      1.00000
     77     -10.6108      1.00000
     78     -10.5586      1.00000
     79     -10.5428      1.00000
     80     -10.4506      1.00000
     81     -10.4234      1.00000
     82     -10.3872      1.00000
     83     -10.3559      1.00000
     84     -10.3336      1.00000
     85     -10.2779      1.00000
     86     -10.1966      1.00000
     87     -10.1717      1.00000
     88      -9.9961      1.00000
     89      -9.8110      1.00000
     90      -9.7597      1.00000
     91      -9.7564      1.00000
     92      -9.7055      1.00000
     93      -9.6287      1.00000
     94      -9.5879      1.00000
     95      -9.5779      1.00000
     96      -9.5134      1.00000
     97      -9.4372      1.00000
     98      -9.1543      1.00000
     99      -9.1132      1.00000
    100      -9.0887      1.00000
    101      -8.8830      1.00000
    102      -8.8453      1.00000
    103      -8.8403      1.00000
    104      -8.7418      1.00000
    105      -8.7054      1.00000
    106      -8.6843      1.00000
    107      -8.6668      1.00000
    108      -8.6547      1.00000
    109      -8.6410      1.00000
    110      -8.4873      1.00000
    111      -8.4545      1.00000
    112      -8.4133      1.00000
    113      -8.3621      1.00000
    114      -8.3028      1.00000
    115      -8.1716      1.00000
    116      -8.1027      1.00000
    117      -8.0662      1.00000
    118      -8.0188      1.00000
    119      -7.9823      1.00000
    120      -7.9255      1.00000
    121      -7.8908      1.00000
    122      -7.8447      1.00000
    123      -7.8108      1.00000
    124      -7.7963      1.00000
    125      -7.7703      1.00000
    126      -7.7439      1.00000
    127      -7.5025      1.00000
    128      -7.4570      1.00000
    129      -7.3412      1.00000
    130      -7.3191      1.00000
    131      -7.2906      1.00000
    132      -7.2331      1.00000
    133      -7.1683      1.00000
    134      -7.1270      1.00000
    135      -7.1111      1.00000
    136      -7.0896      1.00000
    137      -7.0620      1.00000
    138      -7.0481      1.00000
    139      -6.9986      1.00000
    140      -6.9806      1.00000
    141      -6.9197      1.00000
    142      -6.8744      1.00000
    143      -6.8342      1.00000
    144      -6.7272      1.00000
    145      -6.7116      1.00000
    146      -6.6853      1.00000
    147      -6.6650      1.00000
    148      -6.6370      1.00000
    149      -6.5606      1.00000
    150      -6.4785      1.00000
    151      -6.4272      1.00000
    152      -6.4043      1.00000
    153      -6.3580      1.00000
    154      -6.2867      1.00000
    155      -6.2436      1.00000
    156      -6.1194      1.00000
    157      -6.0852      1.00000
    158      -6.0699      1.00000
    159      -6.0477      1.00000
    160      -5.9816      1.00000
    161      -5.9105      1.00000
    162      -5.8796      1.00000
    163      -5.8317      1.00000
    164      -5.7907      1.00000
    165      -5.6221      1.00000
    166      -5.5230      1.00000
    167      -5.4707      1.00000
    168      -5.4018      1.00000
    169      -5.3750      1.00000
    170      -5.2481      1.00000
    171      -5.2048      1.00000
    172      -5.1777      1.00000
    173      -5.1493      1.00000
    174      -5.1078      1.00000
    175      -5.0625      1.00000
    176      -5.0270      1.00000
    177      -4.9029      1.00000
    178      -4.8647      1.00000
    179      -4.8069      1.00000
    180      -4.7690      1.00000
    181      -4.7284      1.00000
    182      -4.6576      1.00000
    183      -4.4741      1.00000
    184      -4.4269      1.00000
    185      -4.3277      1.00000
    186      -4.2622      1.00000
    187      -4.1489      1.00000
    188      -4.0307      1.00000
    189      -4.0110      1.00000
    190      -3.9909      1.00000
    191      -3.7892      1.00000
    192      -3.7204      1.00000
    193      -3.6887      1.00000
    194      -3.6557      1.00000
    195      -3.6094      1.00000
    196      -3.5589      1.00000
    197      -3.5474      1.00000
    198      -3.5100      1.00000
    199      -3.5046      1.00000
    200      -3.4856      1.00000
    201      -3.3396      1.00000
    202      -1.5219      0.00000
    203      -1.0155      0.00000
    204      -0.9448      0.00000
    205      -0.9284      0.00000
    206      -0.8540      0.00000
    207      -0.7776      0.00000
    208      -0.7470      0.00000
    209       0.2878      0.00000
    210       0.3238      0.00000
    211       0.3361      0.00000
    212       0.5521      0.00000
    213       0.5712      0.00000
    214       0.6346      0.00000
    215       0.6943      0.00000
    216       0.7540      0.00000
    217       0.8218      0.00000
    218       0.8751      0.00000
    219       1.0814      0.00000
    220       1.1861      0.00000
    221       1.2118      0.00000
    222       1.3511      0.00000
    223       1.4714      0.00000
    224       1.5198      0.00000
    225       1.5297      0.00000
    226       1.5579      0.00000
    227       1.5762      0.00000
    228       1.6685      0.00000
    229       1.8332      0.00000
    230       1.9484      0.00000
    231       2.0213      0.00000
    232       2.0286      0.00000
    233       2.0820      0.00000
    234       2.1721      0.00000
    235       2.2036      0.00000
    236       2.2631      0.00000
    237       2.2777      0.00000
    238       2.3414      0.00000
    239       2.3907      0.00000
    240       2.4824      0.00000
    241       2.6007      0.00000
    242       2.6883      0.00000
    243       2.7410      0.00000
    244       2.7552      0.00000
    245       2.8023      0.00000
    246       2.8272      0.00000
    247       2.8747      0.00000
    248       2.9451      0.00000
    249       2.9706      0.00000
    250       3.0734      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.8192      1.00000
      2     -26.7870      1.00000
      3     -26.7809      1.00000
      4     -26.2110      1.00000
      5     -26.1890      1.00000
      6     -26.1875      1.00000
      7     -26.1796      1.00000
      8     -26.1242      1.00000
      9     -26.0699      1.00000
     10     -25.9445      1.00000
     11     -25.9095      1.00000
     12     -25.9038      1.00000
     13     -21.0566      1.00000
     14     -21.0456      1.00000
     15     -21.0432      1.00000
     16     -21.0396      1.00000
     17     -21.0109      1.00000
     18     -20.9219      1.00000
     19     -20.7383      1.00000
     20     -20.6950      1.00000
     21     -20.6904      1.00000
     22     -20.3521      1.00000
     23     -20.1198      1.00000
     24     -20.0804      1.00000
     25     -20.0761      1.00000
     26     -18.5682      1.00000
     27     -18.5354      1.00000
     28     -18.5210      1.00000
     29     -18.2296      1.00000
     30     -18.1762      1.00000
     31     -18.1686      1.00000
     32     -18.0808      1.00000
     33     -18.0465      1.00000
     34     -18.0400      1.00000
     35     -17.9617      1.00000
     36     -17.6998      1.00000
     37     -17.6709      1.00000
     38     -17.5353      1.00000
     39     -17.5256      1.00000
     40     -17.5198      1.00000
     41     -17.2097      1.00000
     42     -17.1608      1.00000
     43     -17.1559      1.00000
     44     -15.3674      1.00000
     45     -15.3604      1.00000
     46     -15.3474      1.00000
     47     -15.3018      1.00000
     48     -15.2960      1.00000
     49     -15.2826      1.00000
     50     -15.0812      1.00000
     51     -15.0342      1.00000
     52     -15.0306      1.00000
     53     -13.8752      1.00000
     54     -13.8445      1.00000
     55     -13.8175      1.00000
     56     -13.7225      1.00000
     57     -13.6681      1.00000
     58     -13.6568      1.00000
     59     -13.4708      1.00000
     60     -13.4016      1.00000
     61     -13.3768      1.00000
     62     -12.8809      1.00000
     63     -12.8429      1.00000
     64     -12.8179      1.00000
     65     -12.6815      1.00000
     66     -12.6210      1.00000
     67     -12.6033      1.00000
     68     -12.0737      1.00000
     69     -12.0255      1.00000
     70     -11.9814      1.00000
     71     -11.1203      1.00000
     72     -11.0473      1.00000
     73     -10.9677      1.00000
     74     -10.7411      1.00000
     75     -10.6991      1.00000
     76     -10.6141      1.00000
     77     -10.5948      1.00000
     78     -10.5643      1.00000
     79     -10.5236      1.00000
     80     -10.4741      1.00000
     81     -10.4524      1.00000
     82     -10.3879      1.00000
     83     -10.3490      1.00000
     84     -10.3461      1.00000
     85     -10.2777      1.00000
     86     -10.1799      1.00000
     87     -10.1062      1.00000
     88     -10.0540      1.00000
     89      -9.8074      1.00000
     90      -9.7577      1.00000
     91      -9.7497      1.00000
     92      -9.6972      1.00000
     93      -9.5959      1.00000
     94      -9.5799      1.00000
     95      -9.5667      1.00000
     96      -9.5153      1.00000
     97      -9.4936      1.00000
     98      -9.1513      1.00000
     99      -9.1005      1.00000
    100      -9.0992      1.00000
    101      -8.8825      1.00000
    102      -8.8447      1.00000
    103      -8.8396      1.00000
    104      -8.7337      1.00000
    105      -8.6778      1.00000
    106      -8.6755      1.00000
    107      -8.6539      1.00000
    108      -8.6191      1.00000
    109      -8.5415      1.00000
    110      -8.4247      1.00000
    111      -8.3685      1.00000
    112      -8.3438      1.00000
    113      -8.3323      1.00000
    114      -8.3053      1.00000
    115      -8.2902      1.00000
    116      -8.2771      1.00000
    117      -8.0164      1.00000
    118      -8.0127      1.00000
    119      -7.9498      1.00000
    120      -7.9138      1.00000
    121      -7.9031      1.00000
    122      -7.8220      1.00000
    123      -7.8086      1.00000
    124      -7.7684      1.00000
    125      -7.7673      1.00000
    126      -7.7344      1.00000
    127      -7.4556      1.00000
    128      -7.4403      1.00000
    129      -7.3858      1.00000
    130      -7.3488      1.00000
    131      -7.2884      1.00000
    132      -7.2599      1.00000
    133      -7.2451      1.00000
    134      -7.1966      1.00000
    135      -7.1724      1.00000
    136      -7.1345      1.00000
    137      -7.1170      1.00000
    138      -7.0551      1.00000
    139      -6.9917      1.00000
    140      -6.9805      1.00000
    141      -6.9691      1.00000
    142      -6.8594      1.00000
    143      -6.8307      1.00000
    144      -6.8192      1.00000
    145      -6.7118      1.00000
    146      -6.7068      1.00000
    147      -6.6494      1.00000
    148      -6.6002      1.00000
    149      -6.5926      1.00000
    150      -6.4618      1.00000
    151      -6.4128      1.00000
    152      -6.3414      1.00000
    153      -6.2879      1.00000
    154      -6.2861      1.00000
    155      -6.2370      1.00000
    156      -6.1903      1.00000
    157      -6.0886      1.00000
    158      -6.0715      1.00000
    159      -5.9531      1.00000
    160      -5.9274      1.00000
    161      -5.9107      1.00000
    162      -5.8662      1.00000
    163      -5.7552      1.00000
    164      -5.7295      1.00000
    165      -5.6769      1.00000
    166      -5.5110      1.00000
    167      -5.4401      1.00000
    168      -5.4248      1.00000
    169      -5.4053      1.00000
    170      -5.2559      1.00000
    171      -5.2128      1.00000
    172      -5.1552      1.00000
    173      -5.1155      1.00000
    174      -5.0681      1.00000
    175      -5.0129      1.00000
    176      -4.9975      1.00000
    177      -4.9924      1.00000
    178      -4.9172      1.00000
    179      -4.8492      1.00000
    180      -4.8179      1.00000
    181      -4.7255      1.00000
    182      -4.6510      1.00000
    183      -4.5243      1.00000
    184      -4.4335      1.00000
    185      -4.2582      1.00000
    186      -4.2146      1.00000
    187      -4.2040      1.00000
    188      -4.0346      1.00000
    189      -4.0006      1.00000
    190      -3.9812      1.00000
    191      -3.7804      1.00000
    192      -3.7525      1.00000
    193      -3.7044      1.00000
    194      -3.7014      1.00000
    195      -3.6144      1.00000
    196      -3.5608      1.00000
    197      -3.5587      1.00000
    198      -3.5549      1.00000
    199      -3.5005      1.00000
    200      -3.4839      1.00000
    201      -3.3597      1.00000
    202      -1.5123      0.00000
    203      -0.9790      0.00000
    204      -0.9550      0.00000
    205      -0.9358      0.00000
    206      -0.8252      0.00000
    207      -0.7910      0.00000
    208      -0.7436      0.00000
    209       0.2825      0.00000
    210       0.3166      0.00000
    211       0.3221      0.00000
    212       0.4986      0.00000
    213       0.5202      0.00000
    214       0.6128      0.00000
    215       0.6535      0.00000
    216       0.7293      0.00000
    217       0.8587      0.00000
    218       1.1852      0.00000
    219       1.1916      0.00000
    220       1.2624      0.00000
    221       1.3035      0.00000
    222       1.3223      0.00000
    223       1.3890      0.00000
    224       1.5239      0.00000
    225       1.5540      0.00000
    226       1.5580      0.00000
    227       1.5906      0.00000
    228       1.6799      0.00000
    229       1.7896      0.00000
    230       1.9122      0.00000
    231       1.9665      0.00000
    232       2.0443      0.00000
    233       2.0741      0.00000
    234       2.1293      0.00000
    235       2.1862      0.00000
    236       2.2472      0.00000
    237       2.2876      0.00000
    238       2.3118      0.00000
    239       2.3322      0.00000
    240       2.4178      0.00000
    241       2.5955      0.00000
    242       2.6428      0.00000
    243       2.6715      0.00000
    244       2.7100      0.00000
    245       2.7457      0.00000
    246       2.7907      0.00000
    247       2.8182      0.00000
    248       2.8497      0.00000
    249       2.8845      0.00000
    250       2.9592      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8107      1.00000
      2     -26.7738      1.00000
      3     -26.7677      1.00000
      4     -26.1731      1.00000
      5     -26.1479      1.00000
      6     -26.1106      1.00000
      7     -26.0800      1.00000
      8     -26.0697      1.00000
      9     -26.0327      1.00000
     10     -25.9353      1.00000
     11     -25.8952      1.00000
     12     -25.8896      1.00000
     13     -21.0073      1.00000
     14     -20.9988      1.00000
     15     -20.9952      1.00000
     16     -20.9498      1.00000
     17     -20.9307      1.00000
     18     -20.8314      1.00000
     19     -20.7269      1.00000
     20     -20.6808      1.00000
     21     -20.6710      1.00000
     22     -20.1069      1.00000
     23     -20.0632      1.00000
     24     -20.0481      1.00000
     25     -19.3980      1.00000
     26     -18.5409      1.00000
     27     -18.4959      1.00000
     28     -18.4829      1.00000
     29     -18.1995      1.00000
     30     -18.1529      1.00000
     31     -18.1432      1.00000
     32     -17.9096      1.00000
     33     -17.8961      1.00000
     34     -17.8034      1.00000
     35     -17.8018      1.00000
     36     -17.5663      1.00000
     37     -17.5143      1.00000
     38     -17.4834      1.00000
     39     -17.3980      1.00000
     40     -17.3723      1.00000
     41     -17.2050      1.00000
     42     -17.1632      1.00000
     43     -17.1545      1.00000
     44     -15.3522      1.00000
     45     -15.3363      1.00000
     46     -15.2963      1.00000
     47     -15.2912      1.00000
     48     -15.2626      1.00000
     49     -15.2547      1.00000
     50     -15.0676      1.00000
     51     -15.0158      1.00000
     52     -15.0086      1.00000
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     70     -11.8619      1.00000
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    188      -2.1960      0.00000
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    192      -1.3577      0.00000
    193      -1.3503      0.00000
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    213       0.8243      0.00000
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    219       1.0968      0.00000
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    225       1.5952      0.00000
    226       1.6213      0.00000
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    228       1.8084      0.00000
    229       1.9262      0.00000
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    232       2.1728      0.00000
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    238       2.7077      0.00000
    239       2.7663      0.00000
    240       2.7847      0.00000
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    247       3.0543      0.00000
    248       3.1163      0.00000
    249       3.1333      0.00000
    250       3.2579      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
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      2     -26.7738      1.00000
      3     -26.7677      1.00000
      4     -26.1654      1.00000
      5     -26.1402      1.00000
      6     -26.1191      1.00000
      7     -26.0952      1.00000
      8     -26.0623      1.00000
      9     -26.0319      1.00000
     10     -25.9353      1.00000
     11     -25.8952      1.00000
     12     -25.8896      1.00000
     13     -21.0054      1.00000
     14     -20.9901      1.00000
     15     -20.9878      1.00000
     16     -20.9502      1.00000
     17     -20.9468      1.00000
     18     -20.8431      1.00000
     19     -20.7261      1.00000
     20     -20.6793      1.00000
     21     -20.6716      1.00000
     22     -20.1051      1.00000
     23     -20.0608      1.00000
     24     -20.0498      1.00000
     25     -19.3973      1.00000
     26     -18.5370      1.00000
     27     -18.4915      1.00000
     28     -18.4846      1.00000
     29     -18.2038      1.00000
     30     -18.1549      1.00000
     31     -18.1472      1.00000
     32     -17.8999      1.00000
     33     -17.8799      1.00000
     34     -17.8202      1.00000
     35     -17.7892      1.00000
     36     -17.5633      1.00000
     37     -17.5083      1.00000
     38     -17.4803      1.00000
     39     -17.4205      1.00000
     40     -17.3849      1.00000
     41     -17.1970      1.00000
     42     -17.1494      1.00000
     43     -17.1425      1.00000
     44     -15.3462      1.00000
     45     -15.3353      1.00000
     46     -15.3155      1.00000
     47     -15.2761      1.00000
     48     -15.2612      1.00000
     49     -15.2501      1.00000
     50     -15.0682      1.00000
     51     -15.0156      1.00000
     52     -15.0098      1.00000
     53     -13.8383      1.00000
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     55     -13.7406      1.00000
     56     -13.6853      1.00000
     57     -13.6286      1.00000
     58     -13.6200      1.00000
     59     -13.3713      1.00000
     60     -13.3265      1.00000
     61     -13.3209      1.00000
     62     -12.8445      1.00000
     63     -12.8268      1.00000
     64     -12.7472      1.00000
     65     -12.5886      1.00000
     66     -12.5764      1.00000
     67     -12.5450      1.00000
     68     -12.0547      1.00000
     69     -11.9020      1.00000
     70     -11.8905      1.00000
     71     -11.1117      1.00000
     72     -10.8645      1.00000
     73     -10.8447      1.00000
     74     -10.6619      1.00000
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     77     -10.5607      1.00000
     78     -10.4920      1.00000
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     80     -10.3842      1.00000
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     85     -10.2143      1.00000
     86     -10.1315      1.00000
     87     -10.1159      1.00000
     88      -9.9456      1.00000
     89      -9.7981      1.00000
     90      -9.7465      1.00000
     91      -9.7425      1.00000
     92      -9.6914      1.00000
     93      -9.5786      1.00000
     94      -9.5687      1.00000
     95      -9.5274      1.00000
     96      -9.4263      1.00000
     97      -9.3697      1.00000
     98      -9.1330      1.00000
     99      -9.0902      1.00000
    100      -9.0691      1.00000
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    225       1.6295      0.00000
    226       1.6540      0.00000
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    228       1.7814      0.00000
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    230       2.0699      0.00000
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    234       2.2877      0.00000
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    240       2.6225      0.00000
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    247       2.9786      0.00000
    248       3.0400      0.00000
    249       3.1172      0.00000
    250       3.1706      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
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      2     -26.7738      1.00000
      3     -26.7677      1.00000
      4     -26.1528      1.00000
      5     -26.1325      1.00000
      6     -26.1245      1.00000
      7     -26.1143      1.00000
      8     -26.0589      1.00000
      9     -26.0313      1.00000
     10     -25.9353      1.00000
     11     -25.8952      1.00000
     12     -25.8896      1.00000
     13     -20.9910      1.00000
     14     -20.9798      1.00000
     15     -20.9767      1.00000
     16     -20.9734      1.00000
     17     -20.9583      1.00000
     18     -20.8543      1.00000
     19     -20.7252      1.00000
     20     -20.6772      1.00000
     21     -20.6728      1.00000
     22     -20.1033      1.00000
     23     -20.0568      1.00000
     24     -20.0530      1.00000
     25     -19.3966      1.00000
     26     -18.5326      1.00000
     27     -18.4915      1.00000
     28     -18.4822      1.00000
     29     -18.2084      1.00000
     30     -18.1564      1.00000
     31     -18.1515      1.00000
     32     -17.8899      1.00000
     33     -17.8504      1.00000
     34     -17.8437      1.00000
     35     -17.7833      1.00000
     36     -17.5597      1.00000
     37     -17.5008      1.00000
     38     -17.4809      1.00000
     39     -17.4365      1.00000
     40     -17.3989      1.00000
     41     -17.1922      1.00000
     42     -17.1376      1.00000
     43     -17.1289      1.00000
     44     -15.3422      1.00000
     45     -15.3353      1.00000
     46     -15.3219      1.00000
     47     -15.2708      1.00000
     48     -15.2590      1.00000
     49     -15.2459      1.00000
     50     -15.0688      1.00000
     51     -15.0151      1.00000
     52     -15.0113      1.00000
     53     -13.8320      1.00000
     54     -13.7986      1.00000
     55     -13.7736      1.00000
     56     -13.6975      1.00000
     57     -13.6407      1.00000
     58     -13.6325      1.00000
     59     -13.4028      1.00000
     60     -13.3419      1.00000
     61     -13.3212      1.00000
     62     -12.8417      1.00000
     63     -12.8017      1.00000
     64     -12.7774      1.00000
     65     -12.6151      1.00000
     66     -12.5656      1.00000
     67     -12.5519      1.00000
     68     -12.0122      1.00000
     69     -11.9522      1.00000
     70     -11.9113      1.00000
     71     -11.0236      1.00000
     72     -10.9310      1.00000
     73     -10.8514      1.00000
     74     -10.6779      1.00000
     75     -10.6343      1.00000
     76     -10.5684      1.00000
     77     -10.5113      1.00000
     78     -10.4332      1.00000
     79     -10.4257      1.00000
     80     -10.4138      1.00000
     81     -10.4030      1.00000
     82     -10.3540      1.00000
     83     -10.3192      1.00000
     84     -10.3167      1.00000
     85     -10.2116      1.00000
     86     -10.1205      1.00000
     87     -10.0473      1.00000
     88     -10.0004      1.00000
     89      -9.7951      1.00000
     90      -9.7438      1.00000
     91      -9.7385      1.00000
     92      -9.6842      1.00000
     93      -9.5673      1.00000
     94      -9.5631      1.00000
     95      -9.4737      1.00000
     96      -9.4396      1.00000
     97      -9.4203      1.00000
     98      -9.1315      1.00000
     99      -9.0794      1.00000
    100      -9.0779      1.00000
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    135      -6.7411      1.00000
    136      -6.7254      1.00000
    137      -6.7217      1.00000
    138      -6.6681      1.00000
    139      -6.6366      1.00000
    140      -6.5843      1.00000
    141      -6.5781      1.00000
    142      -6.5404      1.00000
    143      -6.4905      1.00000
    144      -6.4615      1.00000
    145      -6.1905      1.00000
    146      -6.1455      1.00000
    147      -6.1354      1.00000
    148      -6.0803      1.00000
    149      -6.0256      1.00000
    150      -6.0125      1.00000
    151      -5.8918      1.00000
    152      -5.7870      1.00000
    153      -5.5803      1.00000
    154      -5.5774      1.00000
    155      -5.5421      1.00000
    156      -5.4944      1.00000
    157      -5.4348      1.00000
    158      -5.3103      1.00000
    159      -5.2683      1.00000
    160      -5.2622      1.00000
    161      -5.1807      1.00000
    162      -4.9687      1.00000
    163      -4.8187      1.00000
    164      -4.7774      1.00000
    165      -4.7680      1.00000
    166      -4.6136      1.00000
    167      -4.2086      1.00000
    168      -4.1530      1.00000
    169      -4.0991      1.00000
    170      -3.8194      1.00000
    171      -3.7900      1.00000
    172      -3.7827      1.00000
    173      -3.1115      1.00000
    174      -3.0053      1.00000
    175      -2.9770      1.00000
    176      -2.9194      1.00000
    177      -2.9139      1.00000
    178      -2.5859      0.00000
    179      -2.5042      0.00000
    180      -2.4753      0.00000
    181      -2.4722      0.00000
    182      -2.4281      0.00000
    183      -2.3753      0.00000
    184      -2.2966      0.00000
    185      -2.2945      0.00000
    186      -2.2913      0.00000
    187      -2.0966      0.00000
    188      -2.0434      0.00000
    189      -1.4905      0.00000
    190      -1.4579      0.00000
    191      -1.4117      0.00000
    192      -1.3799      0.00000
    193      -1.2742      0.00000
    194      -1.2532      0.00000
    195      -1.2473      0.00000
    196      -1.0857      0.00000
    197      -0.9786      0.00000
    198      -0.9433      0.00000
    199      -0.8952      0.00000
    200      -0.8907      0.00000
    201      -0.8340      0.00000
    202      -0.8047      0.00000
    203      -0.7119      0.00000
    204      -0.6023      0.00000
    205      -0.5768      0.00000
    206      -0.5349      0.00000
    207      -0.4834      0.00000
    208      -0.0828      0.00000
    209       0.3428      0.00000
    210       0.3835      0.00000
    211       0.3901      0.00000
    212       0.6993      0.00000
    213       0.7295      0.00000
    214       0.7467      0.00000
    215       0.8278      0.00000
    216       0.8553      0.00000
    217       0.9321      0.00000
    218       1.2193      0.00000
    219       1.2947      0.00000
    220       1.3299      0.00000
    221       1.4487      0.00000
    222       1.5195      0.00000
    223       1.5803      0.00000
    224       1.6177      0.00000
    225       1.6215      0.00000
    226       1.6366      0.00000
    227       1.8037      0.00000
    228       1.9463      0.00000
    229       1.9625      0.00000
    230       2.0298      0.00000
    231       2.0712      0.00000
    232       2.1000      0.00000
    233       2.1660      0.00000
    234       2.2261      0.00000
    235       2.2998      0.00000
    236       2.3189      0.00000
    237       2.3966      0.00000
    238       2.4644      0.00000
    239       2.5262      0.00000
    240       2.6452      0.00000
    241       2.6738      0.00000
    242       2.7070      0.00000
    243       2.7217      0.00000
    244       2.7542      0.00000
    245       2.7856      0.00000
    246       2.8691      0.00000
    247       2.9421      0.00000
    248       2.9596      0.00000
    249       3.0331      0.00000
    250       3.1005      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
-11.866  -0.041   0.057  -0.198   0.021 -12.224  -0.039   0.055
 -0.041 -12.266  -0.026   0.006   0.035  -0.039 -12.613  -0.025
  0.057  -0.026 -12.247  -0.032  -0.050   0.055  -0.025 -12.595
 -0.198   0.006  -0.032 -12.099  -0.029  -0.192   0.006  -0.031
  0.021   0.035  -0.050  -0.029 -12.128   0.020   0.034  -0.048
-12.224  -0.039   0.055  -0.192   0.020 -12.545  -0.038   0.054
 -0.039 -12.613  -0.025   0.006   0.034  -0.038 -12.923  -0.024
  0.055  -0.025 -12.595  -0.031  -0.048   0.054  -0.024 -12.905
 -0.192   0.006  -0.031 -12.450  -0.028  -0.187   0.006  -0.030
  0.020   0.034  -0.048  -0.028 -12.479   0.020   0.033  -0.047
  0.011   0.038   0.036   0.016  -0.017   0.011   0.038   0.036
  0.021   0.072   0.068   0.032  -0.032   0.020   0.071   0.067
 -0.000  -0.004  -0.008  -0.000  -0.013  -0.000  -0.004  -0.008
 -0.000   0.013  -0.012   0.000  -0.002  -0.000   0.013  -0.012
  0.015  -0.000   0.000  -0.009   0.000   0.014  -0.000   0.000
 -0.000  -0.000  -0.008  -0.000  -0.009  -0.000  -0.000  -0.007
 -0.000   0.011  -0.013   0.000  -0.004  -0.000   0.011  -0.012
  0.015  -0.000   0.000  -0.009   0.000   0.014  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -9.763  -0.000  -0.026   0.086  -0.019 -10.191  -0.000  -0.025
 -0.000  -9.689  -0.044  -0.037   0.100  -0.000 -10.117  -0.043
 -0.026  -0.044  -9.704   0.006  -0.058  -0.025  -0.043 -10.132
  0.086  -0.037   0.006  -9.664  -0.008   0.084  -0.036   0.006
 -0.019   0.100  -0.058  -0.008  -9.492  -0.019   0.098  -0.057
-10.191  -0.000  -0.025   0.084  -0.019 -10.579  -0.000  -0.025
 -0.000 -10.117  -0.043  -0.036   0.098  -0.000 -10.506  -0.042
 -0.025  -0.043 -10.132   0.006  -0.057  -0.025  -0.042 -10.521
  0.084  -0.036   0.006 -10.094  -0.008   0.082  -0.035   0.006
 -0.019   0.098  -0.057  -0.008  -9.925  -0.018   0.095  -0.055
 -0.000  -0.004   0.002  -0.001  -0.008  -0.001  -0.005   0.001
 -0.001  -0.009   0.002  -0.003  -0.014  -0.002  -0.011  -0.000
 -0.002  -0.029  -0.015  -0.001  -0.039  -0.002  -0.028  -0.014
 -0.001   0.032  -0.015   0.001   0.009  -0.001   0.031  -0.014
  0.019  -0.001   0.002  -0.012   0.000   0.019  -0.001   0.002
 -0.002  -0.034  -0.017  -0.001  -0.043  -0.002  -0.033  -0.016
 -0.001   0.036  -0.016   0.001   0.010  -0.001   0.035  -0.016
  0.022  -0.001   0.002  -0.013   0.000   0.021  -0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  5.068  -0.128  -0.553   2.156   0.665  -2.998   0.091   0.602  -2.307  -0.645  -0.244   0.014  -0.089  -0.038  -0.167   0.003
 -0.128   6.026   0.557  -0.295   1.619   0.088  -4.309  -0.544   0.307  -1.768  -0.125   0.005  -0.568   0.271  -0.035   0.023
 -0.553   0.557   4.089  -0.847   0.112   0.608  -0.545  -2.253   0.813  -0.121  -0.028   0.021  -0.030   0.103   0.054  -0.007
  2.156  -0.295  -0.847   7.576   1.216  -2.307   0.303   0.815  -5.682  -1.239  -0.423   0.023  -0.067   0.090   0.090  -0.000
  0.665   1.619   0.112   1.216   5.447  -0.642  -1.764  -0.119  -1.241  -3.778  -0.107  -0.030  -0.489   0.329   0.027   0.009
 -2.998   0.088   0.608  -2.307  -0.642   2.488  -0.087  -0.605   2.285   0.654   0.237  -0.023   0.080   0.027   0.132  -0.006
  0.091  -4.309  -0.545   0.303  -1.764  -0.087   3.820   0.548  -0.298   1.882   0.091   0.003   0.596  -0.297   0.038  -0.050
  0.602  -0.544  -2.253   0.815  -0.119  -0.605   0.548   1.655  -0.821   0.128  -0.001  -0.004   0.042  -0.094  -0.059  -0.001
 -2.307   0.307   0.813  -5.682  -1.241   2.285  -0.298  -0.821   5.144   1.256   0.411  -0.040   0.066  -0.079  -0.069  -0.002
 -0.645  -1.768  -0.121  -1.239  -3.778   0.654   1.882   0.128   1.256   3.302   0.118   0.009   0.520  -0.338  -0.028  -0.039
 -0.244  -0.125  -0.028  -0.423  -0.107   0.237   0.091  -0.001   0.411   0.118   1.843  -0.276  -0.163   0.096   0.002   0.032
  0.014   0.005   0.021   0.023  -0.030  -0.023   0.003  -0.004  -0.040   0.009  -0.276   0.052   0.031  -0.018  -0.000  -0.006
 -0.089  -0.568  -0.030  -0.067  -0.489   0.080   0.596   0.042   0.066   0.520  -0.163   0.031   0.227   0.009   0.019  -0.026
 -0.038   0.271   0.103   0.090   0.329   0.027  -0.297  -0.094  -0.079  -0.338   0.096  -0.018   0.009   0.238   0.032  -0.001
 -0.167  -0.035   0.054   0.090   0.027   0.132   0.038  -0.059  -0.069  -0.028   0.002  -0.000   0.019   0.032   0.254  -0.003
  0.003   0.023  -0.007  -0.000   0.009  -0.006  -0.050  -0.001  -0.002  -0.039   0.032  -0.006  -0.026  -0.001  -0.003   0.005
  0.004   0.002  -0.019  -0.004  -0.018  -0.005   0.021   0.013   0.006   0.029  -0.019   0.003  -0.001  -0.028  -0.005  -0.000
  0.023   0.003  -0.004  -0.014  -0.002  -0.014  -0.004   0.007   0.008   0.003  -0.000   0.000  -0.003  -0.005  -0.031   0.000
 total augmentation occupancy for first ion, spin component:           2
  3.445  -0.081  -0.512   1.902   0.349  -1.951   0.089   0.345  -1.308  -0.298  -0.072  -0.021  -0.024   0.021  -0.041  -0.004
 -0.081   4.542   0.372  -0.355   0.786   0.091  -2.474  -0.289   0.248  -0.555  -0.127   0.008  -0.193   0.084  -0.012  -0.039
 -0.512   0.372   3.516  -0.539   0.062   0.344  -0.285  -1.725   0.447  -0.042  -0.071   0.032  -0.002   0.043   0.019  -0.012
  1.902  -0.355  -0.539   5.660   0.783  -1.307   0.250   0.445  -3.472  -0.598  -0.121  -0.039  -0.049   0.024   0.022  -0.005
  0.349   0.786   0.062   0.783   4.094  -0.301  -0.562  -0.046  -0.599  -2.121  -0.027  -0.046  -0.164   0.118   0.009  -0.044
 -1.951   0.091   0.344  -1.307  -0.301   0.993  -0.073  -0.234   0.915   0.221   0.040   0.019   0.020  -0.010   0.028   0.003
  0.089  -2.474  -0.285   0.250  -0.562  -0.073   1.276   0.193  -0.175   0.356   0.071   0.002   0.107  -0.047   0.005   0.029
  0.345  -0.289  -1.725   0.445  -0.046  -0.234   0.193   0.794  -0.328   0.022   0.036  -0.015   0.003  -0.024  -0.008   0.008
 -1.308   0.248   0.447  -3.472  -0.599   0.915  -0.175  -0.328   2.057   0.425   0.068   0.034   0.034  -0.021  -0.015   0.004
 -0.298  -0.555  -0.042  -0.598  -2.121   0.221   0.356   0.022   0.425   1.047   0.021   0.029   0.090  -0.064  -0.004   0.030
 -0.072  -0.127  -0.071  -0.121  -0.027   0.040   0.071   0.036   0.068   0.021  -0.185   0.092   0.024  -0.014  -0.000  -0.003
 -0.021   0.008   0.032  -0.039  -0.046   0.019   0.002  -0.015   0.034   0.029   0.092  -0.020  -0.005   0.003   0.000   0.002
 -0.024  -0.193  -0.002  -0.049  -0.164   0.020   0.107   0.003   0.034   0.090   0.024  -0.005   0.016  -0.010  -0.000   0.006
  0.021   0.084   0.043   0.024   0.118  -0.010  -0.047  -0.024  -0.021  -0.064  -0.014   0.003  -0.010   0.004  -0.001  -0.001
 -0.041  -0.012   0.019   0.022   0.009   0.028   0.005  -0.008  -0.015  -0.004  -0.000   0.000  -0.000  -0.001  -0.003   0.000
 -0.004  -0.039  -0.012  -0.005  -0.044   0.003   0.029   0.008   0.004   0.030  -0.003   0.002   0.006  -0.001   0.000  -0.001
  0.000   0.033  -0.009   0.004   0.016  -0.000  -0.022   0.003  -0.003  -0.013   0.002  -0.001  -0.001   0.006   0.000  -0.000
  0.006  -0.001   0.001  -0.004  -0.000  -0.002   0.001  -0.001   0.002  -0.000   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   6.043   6.783
  2        0.340   0.437   6.018   6.795
  3        0.327   0.411   6.042   6.780
  4        0.404   0.584   6.204   7.192
  5        0.327   0.412   6.043   6.783
  6        0.340   0.437   6.019   6.796
  7        0.632   0.048   0.000   0.680
  8        0.631   0.049   0.000   0.679
  9        0.632   0.048   0.000   0.680
 10        0.630   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        0.632   0.048   0.000   0.680
 14        0.631   0.049   0.000   0.679
 15        0.632   0.048   0.000   0.680
 16        0.629   0.048   0.000   0.678
 17        0.632   0.048   0.000   0.680
 18        0.633   0.048   0.000   0.681
 19        0.867   1.794   0.000   2.660
 20        0.866   1.792   0.000   2.658
 21        0.866   1.791   0.000   2.657
 22        0.864   1.788   0.000   2.652
 23        0.866   1.792   0.000   2.658
 24        0.866   1.796   0.000   2.663
 25        0.866   1.792   0.000   2.658
 26        0.867   1.794   0.000   2.661
 27        0.864   1.788   0.000   2.653
 28        0.866   1.792   0.000   2.657
 29        0.866   1.792   0.000   2.658
 30        0.866   1.796   0.000   2.663
 31        0.865   1.801   0.000   2.666
 32        0.863   1.798   0.000   2.661
 33        0.862   1.798   0.000   2.660
 34        0.863   1.793   0.000   2.655
 35        0.863   1.798   0.000   2.661
 36        0.863   1.797   0.000   2.659
 37        0.863   1.799   0.000   2.662
 38        0.864   1.801   0.000   2.666
 39        0.862   1.798   0.000   2.660
 40        0.863   1.793   0.000   2.655
 41        0.863   1.798   0.000   2.661
 42        0.863   1.797   0.000   2.660
 43        0.852   1.738   0.000   2.591
 44        0.851   1.737   0.000   2.588
 45        0.852   1.737   0.000   2.589
 46        0.851   1.735   0.000   2.585
 47        0.851   1.737   0.000   2.588
 48        0.851   1.738   0.000   2.589
 49        0.852   1.737   0.000   2.589
 50        0.852   1.738   0.000   2.591
 51        0.852   1.738   0.000   2.589
 52        0.851   1.735   0.000   2.586
 53        0.851   1.737   0.000   2.589
 54        0.851   1.738   0.000   2.589
 55        1.248   2.608   0.000   3.856
 56        1.248   2.615   0.000   3.863
 57        1.248   2.607   0.000   3.855
 58        1.246   2.611   0.000   3.857
 59        1.248   2.607   0.000   3.855
 60        1.248   2.613   0.000   3.861
 61        1.248   2.608   0.000   3.856
 62        1.248   2.614   0.000   3.863
 63        1.248   2.607   0.000   3.855
 64        1.246   2.611   0.000   3.857
 65        1.248   2.607   0.000   3.855
 66        1.248   2.613   0.000   3.861
 67        1.255   2.575   0.000   3.830
 68        1.255   2.585   0.000   3.840
 69        1.255   2.574   0.000   3.830
 70        1.255   2.584   0.000   3.839
 71        1.255   2.574   0.000   3.829
 72        1.255   2.559   0.000   3.815
 73        1.598   3.533   0.000   5.131
 74        1.598   3.534   0.000   5.132
 75        1.598   3.533   0.000   5.131
 76        1.600   3.528   0.000   5.128
 77        1.598   3.533   0.000   5.131
 78        1.600   3.528   0.000   5.127
 79        1.560   3.584   0.000   5.145
 80        1.560   3.582   0.000   5.142
 81        1.560   3.584   0.000   5.145
 82        1.560   3.582   0.000   5.142
 83        1.560   3.584   0.000   5.144
 84        1.560   3.584   0.000   5.143
 85        1.600   3.270   0.000   4.870
------------------------------------------------
tot       83.665 159.923  36.370 279.957
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.038   3.446   3.506
  2        0.021   0.038   3.499   3.558
  3        0.021   0.038   3.449   3.508
  4        0.024   0.011   2.550   2.585
  5        0.021   0.038   3.446   3.506
  6        0.020   0.039   3.499   3.558
  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        0.002   0.010   0.000   0.012
 20        0.002   0.010   0.000   0.013
 21        0.002   0.010   0.000   0.013
 22        0.001   0.008   0.000   0.009
 23        0.002   0.010   0.000   0.012
 24        0.001   0.006   0.000   0.007
 25        0.002   0.010   0.000   0.012
 26        0.002   0.009   0.000   0.011
 27        0.001   0.007   0.000   0.009
 28        0.002   0.010   0.000   0.012
 29        0.002   0.010   0.000   0.012
 30        0.001   0.006   0.000   0.007
 31        0.000   0.002   0.000   0.003
 32        0.000   0.001   0.000   0.002
 33        0.000   0.001   0.000   0.002
 34        0.000   0.001   0.000   0.002
 35        0.000   0.001   0.000   0.002
 36        0.000   0.003   0.000   0.003
 37        0.000   0.001   0.000   0.002
 38        0.000   0.002   0.000   0.003
 39        0.000   0.001   0.000   0.002
 40        0.000   0.002   0.000   0.002
 41        0.000   0.001   0.000   0.002
 42        0.000   0.003   0.000   0.003
 43        0.000   0.005   0.000   0.006
 44        0.000   0.004   0.000   0.004
 45        0.000   0.004   0.000   0.004
 46        0.000   0.005   0.000   0.006
 47        0.000   0.004   0.000   0.004
 48        0.000   0.003   0.000   0.003
 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   0.005   0.000   0.005
 53        0.000   0.004   0.000   0.004
 54        0.000   0.003   0.000   0.003
 55        0.009   0.026   0.000   0.035
 56        0.010   0.026   0.000   0.036
 57        0.009   0.026   0.000   0.035
 58        0.004   0.010   0.000   0.014
 59        0.009   0.026   0.000   0.035
 60        0.010   0.037   0.000   0.047
 61        0.009   0.027   0.000   0.036
 62        0.010   0.026   0.000   0.037
 63        0.009   0.026   0.000   0.035
 64        0.004   0.012   0.000   0.016
 65        0.009   0.026   0.000   0.035
 66        0.010   0.037   0.000   0.046
 67        0.015   0.030   0.000   0.045
 68        0.015   0.035   0.000   0.049
 69        0.015   0.030   0.000   0.045
 70        0.015   0.035   0.000   0.050
 71        0.014   0.030   0.000   0.044
 72       -0.003  -0.016   0.000  -0.019
 73        0.008   0.136   0.000   0.144
 74        0.008   0.137   0.000   0.145
 75        0.008   0.136   0.000   0.144
 76        0.009   0.161   0.000   0.170
 77        0.008   0.136   0.000   0.144
 78        0.009   0.160   0.000   0.170
 79        0.000   0.010   0.000   0.010
 80        0.000   0.009   0.000   0.009
 81        0.000   0.010   0.000   0.010
 82        0.000   0.009   0.000   0.010
 83        0.000   0.006   0.000   0.006
 84        0.000   0.006   0.000   0.006
 85        0.007   0.516   0.000   0.523
------------------------------------------------
tot        0.392   2.260  19.889  22.542
 
    FORLOC:  cpu time    0.0687: real time    0.0687
    FORNL :  cpu time    8.3360: real time    8.3397
    STRESS:  cpu time   12.2968: real time   12.3014
    FORCOR:  cpu time    0.5261: real time    0.5268
    OFIELD:  cpu time    0.0017: real time    0.0036

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

         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)   -6.38789

 E6    (eV) :    -4.2848
 E8    (eV) :    -2.1031
 % E8        : 32.92
    FORVDW:  cpu time    0.3261: real time    0.5276

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   210.87156   210.87156   210.87156
  Ewald   47384.76682 -2074.79643 -2925.06520  -321.46414    13.12531     3.09024
  Hartree 51253.69512  4541.29904  3527.44675  -250.68515    11.37525     2.28131
  E(xc)   -1566.45195 -1571.59518 -1571.25228     0.03647    -0.00180    -0.01558
  Local  ************ -7281.45473 -5399.34492   567.69324   -24.39056    -5.47520
  n-local  -218.89204  -196.82142  -191.40902    -0.53417     0.01386    -0.11176
  augment   179.87553   170.91464   165.47861    -0.26943    -0.00994     0.14569
  Kinetic  6140.16102  6200.47538  6182.60006     7.08199    -0.11432     0.09542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.72354    -2.64918    -2.64711     0.02120     0.00034    -0.00027
  -------------------------------------------------------------------------------------
  Total      -0.62339    -3.75632    -3.32154     1.88000    -0.00186     0.00987
  in kB      -0.27611    -1.66377    -1.47119     0.83270    -0.00082     0.00437
  external pressure =       -1.14 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
 -----------------------------------------------------------------------------------------------
   0.931E+00 -.368E+03 0.216E+03   -.887E+00 0.366E+03 -.215E+03   -.487E-01 0.310E+01 -.183E+01
   0.164E+02 0.383E+03 -.249E+03   -.158E+02 -.380E+03 0.247E+03   -.679E+00 -.239E+01 0.252E+01
   -.229E+00 0.335E+00 -.425E+03   0.236E+00 -.329E+00 0.422E+03   -.570E-02 -.583E-02 0.354E+01
   0.174E+01 -.164E+01 0.248E+03   -.174E+01 0.163E+01 -.249E+03   -.106E-01 0.272E-01 0.206E+01
   -.804E+00 0.368E+03 0.216E+03   0.772E+00 -.366E+03 -.215E+03   0.327E-01 -.310E+01 -.183E+01
   -.179E+02 -.383E+03 -.248E+03   0.173E+02 0.381E+03 0.246E+03   0.721E+00 0.241E+01 0.248E+01
   0.651E+02 -.576E+02 0.390E+02   -.705E+02 0.590E+02 -.411E+02   0.538E+01 -.130E+01 0.206E+01
   -.636E+02 0.640E+02 -.373E+02   0.690E+02 -.653E+02 0.393E+02   -.543E+01 0.126E+01 -.202E+01
   0.652E+02 -.452E+01 -.701E+02   -.706E+02 0.559E+01 0.723E+02   0.538E+01 -.108E+01 -.218E+01
   -.640E+02 -.584E+01 0.730E+02   0.694E+02 0.459E+01 -.753E+02   -.537E+01 0.124E+01 0.226E+01
   0.652E+02 0.626E+02 0.317E+02   -.706E+02 -.650E+02 -.319E+02   0.538E+01 0.243E+01 0.126E+00
   -.646E+02 -.629E+02 -.362E+02   0.700E+02 0.653E+02 0.364E+02   -.538E+01 -.242E+01 -.151E+00
   -.651E+02 0.576E+02 0.390E+02   0.705E+02 -.590E+02 -.411E+02   -.538E+01 0.131E+01 0.206E+01
   0.636E+02 -.639E+02 -.370E+02   -.690E+02 0.651E+02 0.391E+02   0.544E+01 -.125E+01 -.201E+01
   -.652E+02 0.454E+01 -.701E+02   0.706E+02 -.561E+01 0.723E+02   -.537E+01 0.108E+01 -.218E+01
   0.640E+02 0.570E+01 0.733E+02   -.693E+02 -.444E+01 -.756E+02   0.536E+01 -.126E+01 0.227E+01
   -.652E+02 -.626E+02 0.317E+02   0.706E+02 0.650E+02 -.319E+02   -.538E+01 -.243E+01 0.130E+00
   0.647E+02 0.629E+02 -.362E+02   -.700E+02 -.653E+02 0.364E+02   0.539E+01 0.242E+01 -.150E+00
   -.686E+02 0.224E+03 0.307E+02   0.680E+02 -.227E+03 -.332E+02   0.580E+00 0.311E+01 0.244E+01
   0.661E+02 -.204E+03 -.326E+02   -.654E+02 0.207E+03 0.349E+02   -.599E+00 -.311E+01 -.228E+01
   0.672E+02 0.130E+03 -.163E+03   -.666E+02 -.133E+03 0.164E+03   -.596E+00 0.351E+01 -.154E+01
   -.532E+02 -.160E+03 0.155E+03   0.526E+02 0.164E+03 -.157E+03   0.579E+00 -.363E+01 0.193E+01
   0.668E+02 0.748E+02 0.196E+03   -.661E+02 -.743E+02 -.200E+03   -.603E+00 -.425E+00 0.379E+01
   -.673E+02 -.735E+02 -.214E+03   0.666E+02 0.731E+02 0.218E+03   0.631E+00 0.435E+00 -.372E+01
   -.661E+02 0.204E+03 -.326E+02   0.654E+02 -.207E+03 0.349E+02   0.601E+00 0.311E+01 -.228E+01
   0.684E+02 -.224E+03 0.309E+02   -.677E+02 0.227E+03 -.333E+02   -.592E+00 -.312E+01 0.242E+01
   0.527E+02 0.160E+03 0.155E+03   -.521E+02 -.164E+03 -.157E+03   -.590E+00 0.364E+01 0.197E+01
   -.672E+02 -.130E+03 -.162E+03   0.666E+02 0.133E+03 0.164E+03   0.594E+00 -.351E+01 -.153E+01
   -.668E+02 -.748E+02 0.196E+03   0.661E+02 0.744E+02 -.200E+03   0.606E+00 0.428E+00 0.379E+01
   0.674E+02 0.732E+02 -.214E+03   -.667E+02 -.728E+02 0.218E+03   -.636E+00 -.430E+00 -.372E+01
   -.145E+03 0.175E+03 -.720E+02   0.149E+03 -.176E+03 0.734E+02   -.325E+01 0.670E+00 -.139E+01
   0.147E+03 -.152E+03 0.748E+02   -.150E+03 0.152E+03 -.761E+02   0.302E+01 -.643E+00 0.128E+01
   0.148E+03 0.116E+02 -.172E+03   -.151E+03 -.108E+02 0.173E+03   0.300E+01 -.773E+00 -.121E+01
   -.140E+03 -.479E+02 0.175E+03   0.143E+03 0.470E+02 -.176E+03   -.340E+01 0.917E+00 0.135E+01
   0.147E+03 0.142E+03 0.987E+02   -.150E+03 -.143E+03 -.987E+02   0.300E+01 0.143E+01 -.100E+00
   -.146E+03 -.141E+03 -.115E+03   0.149E+03 0.143E+03 0.115E+03   -.299E+01 -.140E+01 0.158E+00
   -.147E+03 0.152E+03 0.747E+02   0.150E+03 -.152E+03 -.760E+02   -.302E+01 0.645E+00 0.128E+01
   0.145E+03 -.175E+03 -.718E+02   -.149E+03 0.175E+03 0.732E+02   0.325E+01 -.665E+00 -.139E+01
   -.148E+03 -.115E+02 -.172E+03   0.151E+03 0.108E+02 0.173E+03   -.300E+01 0.775E+00 -.121E+01
   0.139E+03 0.478E+02 0.176E+03   -.143E+03 -.469E+02 -.177E+03   0.341E+01 -.921E+00 0.136E+01
   -.147E+03 -.142E+03 0.988E+02   0.150E+03 0.143E+03 -.987E+02   -.300E+01 -.143E+01 -.102E+00
   0.146E+03 0.141E+03 -.115E+03   -.149E+03 -.142E+03 0.115E+03   0.299E+01 0.140E+01 0.156E+00
   -.461E+02 0.533E+02 -.344E+02   0.440E+02 -.468E+02 0.371E+02   0.213E+01 -.646E+01 -.267E+01
   0.457E+02 -.282E+02 0.413E+02   -.437E+02 0.219E+02 -.439E+02   -.206E+01 0.633E+01 0.255E+01
   0.472E+02 -.230E+02 -.479E+02   -.452E+02 0.284E+02 0.437E+02   -.202E+01 -.545E+01 0.422E+01
   -.454E+02 -.446E+01 0.551E+02   0.435E+02 -.108E+01 -.508E+02   0.193E+01 0.557E+01 -.433E+01
   0.466E+02 0.513E+02 0.874E+01   -.446E+02 -.504E+02 -.198E+01   -.205E+01 -.944E+00 -.681E+01
   -.469E+02 -.513E+02 -.250E+02   0.448E+02 0.504E+02 0.182E+02   0.205E+01 0.961E+00 0.686E+01
   -.456E+02 0.282E+02 0.412E+02   0.436E+02 -.219E+02 -.437E+02   0.207E+01 -.633E+01 0.256E+01
   0.462E+02 -.534E+02 -.345E+02   -.440E+02 0.470E+02 0.372E+02   -.213E+01 0.646E+01 -.267E+01
   -.471E+02 0.230E+02 -.478E+02   0.451E+02 -.284E+02 0.436E+02   0.203E+01 0.545E+01 0.423E+01
   0.453E+02 0.427E+01 0.557E+02   -.434E+02 0.126E+01 -.514E+02   -.192E+01 -.557E+01 -.433E+01
   -.466E+02 -.513E+02 0.874E+01   0.446E+02 0.504E+02 -.198E+01   0.205E+01 0.938E+00 -.681E+01
   0.469E+02 0.514E+02 -.251E+02   -.448E+02 -.504E+02 0.183E+02   -.205E+01 -.965E+00 0.686E+01
   0.144E+03 -.250E+03 0.703E+02   -.168E+03 0.250E+03 -.841E+02   0.241E+02 -.354E+00 0.138E+02
   -.145E+03 0.263E+03 -.809E+02   0.169E+03 -.264E+03 0.943E+02   -.243E+02 0.617E+00 -.133E+02
   0.146E+03 0.653E+02 -.253E+03   -.170E+03 -.536E+02 0.260E+03   0.242E+02 -.117E+02 -.728E+01
   -.109E+03 -.104E+03 0.198E+03   0.133E+03 0.932E+02 -.205E+03   -.236E+02 0.104E+02 0.670E+01
   0.145E+03 0.186E+03 0.185E+03   -.169E+03 -.198E+03 -.179E+03   0.241E+02 0.122E+02 -.656E+01
   -.142E+03 -.180E+03 -.205E+03   0.166E+03 0.192E+03 0.199E+03   -.241E+02 -.121E+02 0.651E+01
   -.144E+03 0.250E+03 0.700E+02   0.168E+03 -.250E+03 -.837E+02   -.241E+02 0.355E+00 0.138E+02
   0.146E+03 -.262E+03 -.789E+02   -.170E+03 0.262E+03 0.922E+02   0.243E+02 -.580E+00 -.133E+02
   -.146E+03 -.655E+02 -.253E+03   0.170E+03 0.538E+02 0.260E+03   -.242E+02 0.117E+02 -.729E+01
   0.109E+03 0.105E+03 0.196E+03   -.132E+03 -.952E+02 -.202E+03   0.235E+02 -.103E+02 0.665E+01
   -.145E+03 -.186E+03 0.185E+03   0.169E+03 0.198E+03 -.179E+03   -.242E+02 -.122E+02 -.654E+01
   0.142E+03 0.178E+03 -.205E+03   -.166E+03 -.190E+03 0.199E+03   0.242E+02 0.120E+02 0.650E+01
   -.105E+01 -.555E+01 -.338E+01   0.113E+01 -.182E+02 -.103E+02   -.812E-01 0.239E+02 0.137E+02
   -.153E+02 0.134E+02 -.270E+02   0.157E+02 0.104E+02 0.411E+02   -.392E+00 -.239E+02 -.141E+02
   0.110E+01 0.558E+01 -.328E+01   -.120E+01 0.182E+02 -.104E+02   0.946E-01 -.239E+02 0.138E+02
   0.156E+02 -.113E+02 -.237E+02   -.160E+02 -.126E+02 0.376E+02   0.431E+00 0.240E+02 -.140E+02
   -.852E-01 -.126E+00 0.864E+01   0.760E-01 0.149E+00 0.189E+02   0.833E-02 -.196E-01 -.276E+02
   0.574E+00 -.555E+00 -.160E+02   -.569E+00 0.567E+00 -.132E+02   -.260E-02 -.111E-01 0.293E+02
   0.152E+00 -.558E-01 0.474E+03   -.153E+00 0.572E-01 -.477E+03   -.194E-03 -.233E-02 0.275E+01
   -.310E+00 -.949E+00 -.499E+03   0.319E+00 0.953E+00 0.502E+03   -.405E-02 -.324E-02 -.275E+01
   0.118E+01 -.405E+03 -.236E+03   -.117E+01 0.408E+03 0.237E+03   -.529E-02 -.240E+01 -.139E+01
   -.215E+01 0.486E+03 0.137E+03   0.258E+01 -.488E+03 -.138E+03   -.435E+00 0.197E+01 0.132E+01
   -.962E+00 0.406E+03 -.235E+03   0.956E+00 -.408E+03 0.237E+03   0.893E-02 0.240E+01 -.139E+01
   0.175E+01 -.487E+03 0.136E+03   -.218E+01 0.489E+03 -.137E+03   0.449E+00 -.200E+01 0.130E+01
   -.274E+03 0.120E+03 -.176E+03   0.316E+03 -.129E+03 0.193E+03   -.421E+02 0.906E+01 -.170E+02
   0.270E+03 -.860E+02 0.193E+03   -.312E+03 0.960E+02 -.210E+03   0.417E+02 -.100E+02 0.174E+02
   0.274E+03 -.120E+03 -.176E+03   -.316E+03 0.129E+03 0.193E+03   0.421E+02 -.901E+01 -.170E+02
   -.270E+03 0.855E+02 0.192E+03   0.312E+03 -.955E+02 -.209E+03   -.417E+02 0.100E+02 0.174E+02
   -.273E+03 -.210E+03 -.111E+02   0.315E+03 0.230E+03 0.109E+02   -.419E+02 -.196E+02 0.170E+00
   0.273E+03 0.211E+03 -.111E+02   -.315E+03 -.230E+03 0.109E+02   0.418E+02 0.196E+02 0.176E+00
   0.129E+00 0.961E-01 0.733E+03   -.646E-01 -.208E+00 -.758E+03   -.693E-01 0.114E+00 0.252E+02
 -----------------------------------------------------------------------------------------------
   0.301E-01 -.291E+00 -.352E+02   0.131E-12 0.521E-13 -.227E-12   -.376E-01 0.305E+00 0.352E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.70375      0.90366      6.02146        -0.001140     -0.000640     -0.000039
     -0.03060     10.39747     13.63788         0.002720     -0.009396     -0.000046
     -0.00145     -0.00062      7.58361        -0.000194      0.000124     -0.000879
      2.70991     11.34231     11.83994         0.004036      0.005203     -0.001783
      5.41107     -0.90169      6.02058        -0.001951      0.003616     -0.000749
     -2.67869     12.28617     13.63709        -0.002749      0.007565     -0.001076
      3.11086      4.20133      7.72135         0.001044      0.004601     -0.006572
     -0.45374      7.17846     11.92873        -0.012353      0.001766      0.008322
      0.42580     -3.14285      9.59873         0.010657     -0.006459      0.001549
      2.32789     14.42773     10.05967         0.003907     -0.013895      0.001277
      5.82643     -1.07586      2.29759         0.004147     -0.004306      0.000566
     -3.11962     12.41113     17.28070        -0.006387      0.000663     -0.009709
      5.00440     -4.20050      7.72333         0.001557     -0.004482     -0.006641
     -2.25402     15.50363     11.92587         0.013485     -0.000388      0.007388
     -0.42666      3.14486      9.59895        -0.011852      0.005019      0.000260
      3.08553      8.26458     10.05502        -0.004963      0.010181      0.003977
      2.28853      1.07678      2.29672        -0.003384      0.004130      0.002036
      0.41167     10.27742     17.28067         0.004168     -0.002194     -0.008477
     -2.11197      8.60962     11.88581        -0.006897      0.008244      0.008570
      4.76287      2.76126      7.78338        -0.007091      0.001317     -0.007144
      2.06793     -2.45685      8.31715        -0.001700      0.003075     -0.005305
      0.69506     13.76699     11.36265         0.005969     -0.009123      0.004036
     -0.64239     -0.30627      3.52427        -0.002053     -0.001091      0.007487
      3.34661     11.64345     16.04963         0.002005      0.000275     -0.008684
      3.35276     -2.75998      7.78444         0.010224      0.001258     -0.007828
     -0.59387     14.07472     11.88332         0.006289     -0.008277      0.007326
     -3.39971      8.91873     11.36332        -0.005327      0.009448      0.007150
      6.04767      2.45834      8.31643        -0.000629     -0.003900     -0.005697
      0.64182      0.30758      3.52413         0.003872      0.001036      0.008599
      2.06074     11.04554     16.04971        -0.001878     -0.001376     -0.013970
     -1.44517      7.42050     11.55274        -0.008249      0.001221      0.005273
      4.09852      3.95614      8.10544        -0.007200      0.011299     -0.003647
      1.41401     -3.34265      9.18945         0.003079     -0.005794      0.003802
      1.34745     14.64412     10.47802         0.013526     -0.011989     -0.000827
      6.81457     -0.62152      2.32404        -0.001444     -0.003097     -0.004345
     -4.10843     11.95867     17.25020         0.006894      0.004545     -0.003298
      4.01680     -3.95481      8.10709         0.008676     -0.007266     -0.004986
     -1.26140     15.26413     11.55131         0.007025     -0.001981      0.006791
     -1.41468      3.34415      9.18886        -0.002203      0.007266      0.003001
      4.06441      8.04469     10.47524        -0.015441      0.005817     -0.000744
      1.30042      0.62247      2.32380         0.002402      0.001923     -0.007594
      1.40052     10.72961     17.25032        -0.009249     -0.004971     -0.004587
     -2.09754      6.56789     10.68619        -0.006529     -0.000862      0.002585
      4.75007      4.82164      8.96422        -0.010889      0.003630     -0.007279
      2.07733     -4.51623      9.49922         0.004008     -0.005560      0.004997
      0.67906     15.81279     10.15720         0.009400     -0.002892     -0.004149
      7.47170     -0.30658      1.14906        -0.001369     -0.004076     -0.002996
     -4.76776     11.64830     18.42442        -0.002625      0.001667      0.002470
      3.36509     -4.81976      8.96613         0.011683     -0.009903     -0.002484
     -0.60896     16.11860     10.68708         0.006654      0.002602      0.003738
     -2.07835      4.51762      9.49799        -0.004452      0.005442      0.003393
      4.73144      6.87524     10.15442        -0.011886      0.004216     -0.004148
      0.64326      0.30689      1.14900         0.002246      0.001304     -0.002502
      2.06026     11.03910     18.42449         0.001390     -0.001738      0.001660
      4.40287      1.71393      6.97945         0.001745      0.001346     -0.003155
     -1.74564      9.64630     12.69840        -0.005329      0.005646      0.000293
      1.70046     -1.23743      7.81415         0.006495     -0.004992     -0.004343
      1.05451     12.55668     11.89672        -0.001162     -0.006954      0.008297
      7.11000     -0.48033      4.83278         0.002489      0.004295      0.001160
     -4.41008     11.81134     14.74020        -0.003122     -0.002655     -0.004185
      3.71318     -1.71259      6.98063        -0.001855     -0.001225     -0.001922
     -0.96193     13.03542     12.69091         0.007776     -0.005094     -0.000060
     -1.70043      1.23887      7.81373        -0.006202      0.004718     -0.002450
      4.35457     10.12596     11.90278         0.000466      0.012579      0.003760
      1.00569      0.48164      4.83252        -0.005665     -0.002189      0.000649
      1.70090     10.87871     14.74029         0.000499     -0.000542     -0.000710
      5.41070      0.83530      7.02706        -0.001043      0.011875      0.002264
     -2.75179     10.52425     12.67054        -0.000522     -0.003257     -0.006356
      2.70520     -0.83411      7.02744        -0.000847     -0.012211      0.003160
      0.04343     12.15659     12.66126         0.001748      0.001134     -0.002662
     -0.00002      0.00092      5.57244        -0.000773      0.002557     -0.010030
      2.70318     11.34500     13.99122         0.001975      0.000329      0.004581
      4.05788      0.00075      4.23623        -0.001086     -0.001102     -0.000428
     -1.35384     11.34521     15.42305         0.005141      0.000398      0.000378
      1.35050      1.99526      7.69642        -0.001449     -0.002540     -0.004737
      1.31149      9.18902     12.16798        -0.002003     -0.029931      0.033966
     -1.35091     -1.99482      7.69664         0.003194      0.003594     -0.003133
     -4.02281     13.49939     12.17063         0.002263      0.027486      0.026748
     -1.44666      5.39852     10.34712        -0.015742      0.002827      0.003717
      4.10652      5.99641      9.29030        -0.003261      0.014624     -0.006906
      1.44523     -5.39768     10.34758         0.019143     -0.003986      0.011162
      1.30376     16.69198      9.29356         0.002730     -0.010987     -0.007469
     -1.42243    -10.73669     19.61139        -0.005237      0.008897     -0.009867
      1.42082     10.73771     19.61151         0.005519     -0.009251     -0.006779
      2.71466     11.33463     10.19273        -0.004863      0.001815      0.006990
 -----------------------------------------------------------------------------------
    total drift:                               -0.007498      0.014801      0.018834


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -629.32168506 eV

  energy  without entropy=     -629.32072557  energy(sigma->0) =     -629.32120531
 


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


    POTLOK:  cpu time    0.5619: real time    0.5631


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


 stress matrix after NEB project (eV)
     -0.62339      1.88000      0.00987
      1.88000     -3.75632     -0.00186
      0.00987     -0.00186     -3.32154
  FORCES: max atom, RMS     0.045316    0.012058
  FORCE total and by dimension    0.111165    0.033966
  Stress total and by dimension    5.709662    3.756320
 writing wavefunctions
     LOOP+:  cpu time  180.4664: real time  181.0221
    4ORBIT:  cpu time    0.0010: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.327   0.412   6.043   6.783
  2        0.340   0.437   6.018   6.795
  3        0.327   0.411   6.042   6.780
  4        0.404   0.584   6.204   7.192
  5        0.327   0.412   6.043   6.783
  6        0.340   0.437   6.019   6.796
  7        0.632   0.048   0.000   0.680
  8        0.631   0.049   0.000   0.679
  9        0.632   0.048   0.000   0.680
 10        0.630   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        0.632   0.048   0.000   0.680
 14        0.631   0.049   0.000   0.679
 15        0.632   0.048   0.000   0.680
 16        0.629   0.048   0.000   0.678
 17        0.632   0.048   0.000   0.680
 18        0.633   0.048   0.000   0.681
 19        0.867   1.794   0.000   2.660
 20        0.866   1.792   0.000   2.658
 21        0.866   1.791   0.000   2.657
 22        0.864   1.788   0.000   2.652
 23        0.866   1.792   0.000   2.658
 24        0.866   1.796   0.000   2.663
 25        0.866   1.792   0.000   2.658
 26        0.867   1.794   0.000   2.661
 27        0.864   1.788   0.000   2.653
 28        0.866   1.792   0.000   2.657
 29        0.866   1.792   0.000   2.658
 30        0.866   1.796   0.000   2.663
 31        0.865   1.801   0.000   2.666
 32        0.863   1.798   0.000   2.661
 33        0.862   1.798   0.000   2.660
 34        0.863   1.793   0.000   2.655
 35        0.863   1.798   0.000   2.661
 36        0.863   1.797   0.000   2.659
 37        0.863   1.799   0.000   2.662
 38        0.864   1.801   0.000   2.666
 39        0.862   1.798   0.000   2.660
 40        0.863   1.793   0.000   2.655
 41        0.863   1.798   0.000   2.661
 42        0.863   1.797   0.000   2.660
 43        0.852   1.738   0.000   2.591
 44        0.851   1.737   0.000   2.588
 45        0.852   1.737   0.000   2.589
 46        0.851   1.735   0.000   2.585
 47        0.851   1.737   0.000   2.588
 48        0.851   1.738   0.000   2.589
 49        0.852   1.737   0.000   2.589
 50        0.852   1.738   0.000   2.591
 51        0.852   1.738   0.000   2.589
 52        0.851   1.735   0.000   2.586
 53        0.851   1.737   0.000   2.589
 54        0.851   1.738   0.000   2.589
 55        1.248   2.608   0.000   3.856
 56        1.248   2.615   0.000   3.863
 57        1.248   2.607   0.000   3.855
 58        1.246   2.611   0.000   3.857
 59        1.248   2.607   0.000   3.855
 60        1.248   2.613   0.000   3.861
 61        1.248   2.608   0.000   3.856
 62        1.248   2.614   0.000   3.863
 63        1.248   2.607   0.000   3.855
 64        1.246   2.611   0.000   3.857
 65        1.248   2.607   0.000   3.855
 66        1.248   2.613   0.000   3.861
 67        1.255   2.575   0.000   3.830
 68        1.255   2.585   0.000   3.840
 69        1.255   2.574   0.000   3.830
 70        1.255   2.584   0.000   3.839
 71        1.255   2.574   0.000   3.829
 72        1.255   2.559   0.000   3.815
 73        1.598   3.533   0.000   5.131
 74        1.598   3.534   0.000   5.132
 75        1.598   3.533   0.000   5.131
 76        1.600   3.528   0.000   5.128
 77        1.598   3.533   0.000   5.131
 78        1.600   3.528   0.000   5.127
 79        1.560   3.584   0.000   5.145
 80        1.560   3.582   0.000   5.142
 81        1.560   3.584   0.000   5.145
 82        1.560   3.582   0.000   5.142
 83        1.560   3.584   0.000   5.144
 84        1.560   3.584   0.000   5.143
 85        1.600   3.270   0.000   4.870
------------------------------------------------
tot       83.665 159.923  36.370 279.957
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.038   3.446   3.506
  2        0.021   0.038   3.499   3.558
  3        0.021   0.038   3.449   3.508
  4        0.024   0.011   2.550   2.585
  5        0.021   0.038   3.446   3.506
  6        0.020   0.039   3.499   3.558
  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        0.002   0.010   0.000   0.012
 20        0.002   0.010   0.000   0.013
 21        0.002   0.010   0.000   0.013
 22        0.001   0.008   0.000   0.009
 23        0.002   0.010   0.000   0.012
 24        0.001   0.006   0.000   0.007
 25        0.002   0.010   0.000   0.012
 26        0.002   0.009   0.000   0.011
 27        0.001   0.007   0.000   0.009
 28        0.002   0.010   0.000   0.012
 29        0.002   0.010   0.000   0.012
 30        0.001   0.006   0.000   0.007
 31        0.000   0.002   0.000   0.003
 32        0.000   0.001   0.000   0.002
 33        0.000   0.001   0.000   0.002
 34        0.000   0.001   0.000   0.002
 35        0.000   0.001   0.000   0.002
 36        0.000   0.003   0.000   0.003
 37        0.000   0.001   0.000   0.002
 38        0.000   0.002   0.000   0.003
 39        0.000   0.001   0.000   0.002
 40        0.000   0.002   0.000   0.002
 41        0.000   0.001   0.000   0.002
 42        0.000   0.003   0.000   0.003
 43        0.000   0.005   0.000   0.006
 44        0.000   0.004   0.000   0.004
 45        0.000   0.004   0.000   0.004
 46        0.000   0.005   0.000   0.006
 47        0.000   0.004   0.000   0.004
 48        0.000   0.003   0.000   0.003
 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   0.005   0.000   0.005
 53        0.000   0.004   0.000   0.004
 54        0.000   0.003   0.000   0.003
 55        0.009   0.026   0.000   0.035
 56        0.010   0.026   0.000   0.036
 57        0.009   0.026   0.000   0.035
 58        0.004   0.010   0.000   0.014
 59        0.009   0.026   0.000   0.035
 60        0.010   0.037   0.000   0.047
 61        0.009   0.027   0.000   0.036
 62        0.010   0.026   0.000   0.037
 63        0.009   0.026   0.000   0.035
 64        0.004   0.012   0.000   0.016
 65        0.009   0.026   0.000   0.035
 66        0.010   0.037   0.000   0.046
 67        0.015   0.030   0.000   0.045
 68        0.015   0.035   0.000   0.049
 69        0.015   0.030   0.000   0.045
 70        0.015   0.035   0.000   0.050
 71        0.014   0.030   0.000   0.044
 72       -0.003  -0.016   0.000  -0.019
 73        0.008   0.136   0.000   0.144
 74        0.008   0.137   0.000   0.145
 75        0.008   0.136   0.000   0.144
 76        0.009   0.161   0.000   0.170
 77        0.008   0.136   0.000   0.144
 78        0.009   0.160   0.000   0.170
 79        0.000   0.010   0.000   0.010
 80        0.000   0.009   0.000   0.009
 81        0.000   0.010   0.000   0.010
 82        0.000   0.009   0.000   0.010
 83        0.000   0.006   0.000   0.006
 84        0.000   0.006   0.000   0.006
 85        0.007   0.516   0.000   0.523
------------------------------------------------
tot        0.392   2.260  19.889  22.542
 

 total amount of memory used by VASP on root node   198012. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38571. kBytes
   fftplans  :      13559. kBytes
   grid      :      44755. kBytes
   one-center:        279. kBytes
   wavefun   :      70848. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      267.392
                            User time (sec):      264.391
                          System time (sec):        3.001
                         Elapsed time (sec):      270.523
  
                   Maximum memory used (kb):      341192.
                   Average memory used (kb):           0.
  
                          Minor page faults:       165876
                          Major page faults:            7
                 Voluntary context switches:        26582
