 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.29  23:53:42
 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  0.194  0.306-  69 2.01  55 2.10  65 2.10  75 2.42  73 2.42
   2  0.500  0.806  0.694-  70 2.01  56 2.10  66 2.10  76 2.42  74 2.42
   3  0.194  0.194  0.387-  71 2.01  57 2.10  63 2.10  75 2.42  77 2.42
   4  0.806  0.806  0.613-  72 2.01  58 2.10  64 2.10  76 2.42  78 2.42
   5  0.806  0.113  0.306-  67 2.01  61 2.10  59 2.10  73 2.42  77 2.42
   6  0.194  0.887  0.694-  68 2.01  62 2.10  60 2.10  74 2.42  78 2.42
   7  0.642  0.381  0.394-  32 1.09
   8  0.358  0.619  0.606-  31 1.09
   9  0.247  0.106  0.487-  33 1.09
  10  0.753  0.894  0.513-  34 1.09
  11  0.760  0.013  0.119-  35 1.09
  12  0.240  0.987  0.881-  36 1.09
  13  0.753  0.013  0.394-  37 1.09
  14  0.247  0.987  0.606-  38 1.09
  15  0.240  0.381  0.487-  39 1.09
  16  0.760  0.619  0.513-  40 1.09
  17  0.358  0.106  0.119-  41 1.09
  18  0.642  0.894  0.881-  42 1.09
  19  0.174  0.681  0.604-  56 1.37  31 1.40  27 1.42
  20  0.826  0.319  0.396-  55 1.37  32 1.40  28 1.42
  21  0.430  0.104  0.423-  57 1.37  33 1.40  25 1.42
  22  0.570  0.896  0.577-  58 1.37  34 1.40  26 1.42
  23  0.007  0.077  0.181-  59 1.37  35 1.40  29 1.42
  24  0.993  0.923  0.819-  60 1.37  36 1.40  30 1.42
  25  0.570  0.077  0.396-  61 1.37  37 1.40  21 1.42
  26  0.430  0.923  0.604-  62 1.37  38 1.40  22 1.42
  27  0.007  0.681  0.577-  64 1.37  40 1.40  19 1.42
  28  0.993  0.319  0.423-  63 1.37  39 1.40  20 1.42
  29  0.174  0.104  0.181-  65 1.37  41 1.40  23 1.42
  30  0.826  0.896  0.819-  66 1.37  42 1.40  24 1.42
  31  0.230  0.620  0.587-   8 1.09  43 1.38  19 1.40
  32  0.770  0.380  0.413-   7 1.09  44 1.38  20 1.40
  33  0.357  0.087  0.467-   9 1.09  45 1.38  21 1.40
  34  0.643  0.913  0.533-  10 1.09  46 1.38  22 1.40
  35  0.890  0.033  0.120-  11 1.09  47 1.38  23 1.40
  36  0.110  0.967  0.880-  12 1.09  48 1.38  24 1.40
  37  0.643  0.033  0.413-  13 1.09  49 1.38  25 1.40
  38  0.357  0.967  0.587-  14 1.09  50 1.38  26 1.40
  39  0.110  0.380  0.467-  15 1.09  51 1.38  28 1.40
  40  0.890  0.620  0.533-  16 1.09  52 1.38  27 1.40
  41  0.230  0.087  0.120-  17 1.09  53 1.38  29 1.40
  42  0.770  0.913  0.880-  18 1.09  54 1.38  30 1.40
  43  0.114  0.560  0.543-  79 1.38  31 1.38  52 1.42
  44  0.886  0.440  0.457-  80 1.38  32 1.38  51 1.42
  45  0.429  0.043  0.483-  81 1.38  33 1.38  49 1.43
  46  0.571  0.957  0.517-  82 1.38  34 1.38  50 1.43
  47  0.946  0.017  0.060-  84 1.38  35 1.38  53 1.42
  48  0.054  0.983  0.940-  83 1.38  36 1.38  54 1.42
  49  0.571  0.017  0.457-  82 1.38  37 1.38  45 1.43
  50  0.429  0.983  0.543-  81 1.38  38 1.38  46 1.43
  51  0.054  0.440  0.483-  79 1.38  39 1.38  44 1.42
  52  0.946  0.560  0.517-  80 1.38  40 1.38  43 1.42
  53  0.114  0.043  0.060-  83 1.38  41 1.38  47 1.42
  54  0.886  0.957  0.940-  84 1.38  42 1.38  48 1.42
  55  0.745  0.253  0.355-  67 1.34  20 1.37   1 2.10
  56  0.255  0.747  0.645-  68 1.34  19 1.37   2 2.10
  57  0.390  0.145  0.397-  69 1.34  21 1.37   3 2.10
  58  0.610  0.855  0.603-  70 1.34  22 1.37   4 2.10
  59  0.993  0.103  0.247-  71 1.34  23 1.37   5 2.10
  60  0.007  0.897  0.753-  72 1.34  24 1.37   6 2.10
  61  0.610  0.103  0.355-  69 1.34  25 1.37   5 2.10
  62  0.390  0.897  0.645-  70 1.34  26 1.37   6 2.10
  63  0.007  0.253  0.397-  67 1.34  28 1.37   3 2.10
  64  0.993  0.747  0.603-  68 1.34  27 1.37   4 2.10
  65  0.255  0.145  0.247-  71 1.34  29 1.37   1 2.10
  66  0.745  0.855  0.753-  72 1.34  30 1.37   2 2.10
  67  0.857  0.215  0.357-  63 1.34  55 1.34   5 2.01
  68  0.143  0.785  0.643-  64 1.34  56 1.34   6 2.01
  69  0.500  0.143  0.357-  57 1.34  61 1.34   1 2.01
  70  0.500  0.857  0.643-  58 1.34  62 1.34   2 2.01
  71  0.143  0.143  0.285-  59 1.34  65 1.34   3 2.01
  72  0.857  0.857  0.715-  60 1.34  66 1.34   4 2.01
  73  0.608  0.108  0.215-   5 2.42   1 2.42
  74  0.392  0.892  0.785-   6 2.42   2 2.42
  75  0.392  0.285  0.392-   3 2.42   1 2.42
  76  0.608  0.715  0.608-   4 2.42   2 2.42
  77  0.000  0.108  0.392-   3 2.42   5 2.42
  78  0.000  0.892  0.608-   6 2.42   4 2.42
  79  0.168  0.500  0.526-  43 1.38  51 1.38
  80  0.832  0.500  0.474-  44 1.38  52 1.38
  81  0.358  0.026  0.526-  50 1.38  45 1.38
  82  0.642  0.974  0.474-  49 1.38  46 1.38
  83  0.168  0.026  0.000-  53 1.38  48 1.38
  84  0.832  0.974  1.000-  54 1.38  47 1.38
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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
  0.031023  0.006363 -0.000034      2.000000
  0.062045  0.012725 -0.000069      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    240
   number of dos      NEDOS =    301   number of ions     NIONS =     84
   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   6
 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 =     372.0000    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.               =      43.06       290.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.767000  1.449420  8.004160  0.588289
  Thomas-Fermi vector in A             =   1.867461
 
 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           54
 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
     8.057582744 -0.000166470 -0.970026550     0.124090621  0.025450134 -0.000137927
    -4.041578998 19.646789953-10.937711914     0.000000899  0.050898378 -0.000001271
     0.025277274  0.000569983 22.846647123     0.005269089  0.025447896  0.043763634

  length of vectors
     8.115761900 22.846537115 22.846661113     0.126673638  0.050898378  0.050898078


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3617.27
      direct lattice vectors                 reciprocal lattice vectors
     8.057582744 -0.000166470 -0.970026550     0.124090621  0.025450134 -0.000137927
    -4.041578998 19.646789953-10.937711914     0.000000899  0.050898378 -0.000001271
     0.025277274  0.000569983 22.846647123     0.005269089  0.025447896  0.043763634

  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
   0.03102266  0.00636253 -0.00003448       0.500
   0.06204531  0.01272507 -0.00006896       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) 
   0.49999680  0.19363462  0.30636311
   0.50000222  0.80636368  0.69363697
   0.19367471  0.19365665  0.38725027
   0.80632310  0.80634419  0.61275010
   0.80631664  0.11274715  0.30634142
   0.19368661  0.88725216  0.69365844
   0.64174871  0.38127410  0.39427009
   0.35826448  0.61872522  0.60572758
   0.24740686  0.10569888  0.48696489
   0.75259543  0.89430349  0.51303946
   0.76044698  0.01305806  0.11871103
   0.23955704  0.98694278  0.88128873
   0.75258679  0.01303880  0.39430573
   0.24741301  0.98696357  0.60569983
   0.23953710  0.38128378  0.48693839
   0.76045918  0.61871401  0.51306002
   0.35824921  0.10573188  0.11872666
   0.64174539  0.89426998  0.88127319
   0.17428941  0.68095525  0.60382855
   0.82571433  0.31904253  0.39617017
   0.42957623  0.10379713  0.42284294
   0.57043249  0.89620320  0.57716115
   0.00683238  0.07715958  0.18095377
   0.99317160  0.92283872  0.81904652
   0.57042238  0.07715811  0.39620685
   0.42957098  0.92284630  0.60380160
   0.00682696  0.68095359  0.57715762
   0.99316730  0.31904013  0.42283568
   0.17428663  0.10382897  0.18095539
   0.82571315  0.89617086  0.81904851
   0.22995352  0.61995948  0.58691760
   0.77004202  0.38003678  0.41307435
   0.35693652  0.08689630  0.46692911
   0.64306331  0.91310862  0.53307899
   0.89002298  0.03311736  0.11997358
   0.10996786  0.96688196  0.88002620
   0.64306579  0.03307571  0.41311066
   0.35694197  0.96692767  0.58689616
   0.10996741  0.38002301  0.46688266
   0.89003213  0.61997631  0.53311442
   0.22994321  0.08692361  0.11995880
   0.77004714  0.91307469  0.88003697
   0.11417799  0.56026197  0.54334974
   0.88582904  0.43973989  0.45664451
   0.42916648  0.04334581  0.48308607
   0.57083529  0.95665554  0.51691953
   0.94608458  0.01694339  0.06026132
   0.05391200  0.98305746  0.93973681
   0.57082579  0.01691395  0.45665546
   0.42916632  0.98308791  0.54334822
   0.05390302  0.43973614  0.48305358
   0.94608609  0.56026215  0.51693820
   0.11417333  0.04335541  0.06026093
   0.88581802  0.95664492  0.93973848
   0.74500029  0.25250087  0.35528941
   0.25499253  0.74749743  0.64470865
   0.38973705  0.14468310  0.39718202
   0.61027291  0.85531723  0.60282038
   0.99259901  0.10281243  0.24748927
   0.00739526  0.89718383  0.75250919
   0.61025183  0.10281777  0.35531960
   0.38973979  0.89718562  0.64468654
   0.00739426  0.25250765  0.39718426
   0.99261121  0.74749115  0.60281590
   0.25498259  0.14470564  0.24749446
   0.74502862  0.85529469  0.75250580
   0.85735792  0.21481367  0.35739817
   0.14264187  0.78518616  0.64260267
   0.49999491  0.14259884  0.35740139
   0.50000567  0.85740505  0.64260056
   0.14263262  0.14259842  0.28518355
   0.85737086  0.85739886  0.71481448
   0.60756405  0.10762870  0.21530183
   0.39242554  0.89237062  0.78469965
   0.39241758  0.28469443  0.39236353
   0.60758317  0.71530234  0.60763195
   0.00000090  0.10768407  0.39230782
   0.00000798  0.89231338  0.60769024
   0.16773259  0.49999660  0.52602527
   0.83227438  0.50000017  0.47396478
   0.35822146  0.02601340  0.52601379
   0.64178008  0.97398744  0.47398674
   0.16773009  0.02603417  0.00000205
   0.83226652  0.97396921  0.99999554
 
 position of ions in cartesian coordinates  (Angst):
   3.25392000  3.80439000  4.39644000
   0.78736000 15.84277000  6.54249000
   0.78766000  3.80492000  6.54134000
   3.25360000 15.84229000  4.39757000
   6.04903000  2.21516000  4.98353000
  -2.00772000 17.43202000  5.95538000
   3.63996000  7.49093000  4.21497000
   0.40143000 12.15625000  6.72388000
   1.57862000  2.07688000  9.72942000
   2.46267000 17.57036000  1.20956000
   6.07759000  0.25649000  1.83167000
  -2.03628000 19.39072000  9.10722000
   6.02130000  0.25627000  8.13592000
  -1.98003000 19.39097000  2.80309000
   0.40141000  7.49124000  6.72218000
   3.63985000 12.15591000  4.21672000
   2.46230000  2.07730000  1.20853000
   1.57893000 17.56993000  9.73036000
  -1.33252000 13.37890000  6.17830000
   5.37384000  6.26825000  4.76060000
   3.05253000  2.03945000  8.10854000
   0.98882000 17.60775000  2.83045000
  -0.25222000  1.51604000  3.28361000
   4.29354000 18.13112000  7.65532000
   4.29440000  1.51604000  7.65474000
  -0.25319000 18.13124000  3.28432000
  -2.68253000 13.37888000  5.73142000
   6.72379000  6.26819000  5.20741000
   0.98927000  2.03998000  2.82951000
   3.05201000 17.60721000  8.10949000
  -0.63791000 12.18051000  6.40510000
   4.67917000  7.46661000  4.53367000
   2.53665000  1.70744000  9.37108000
   1.50461000 17.93985000  1.56796000
   7.04062000  0.65057000  1.51542000
  -2.99941000 18.99661000  9.42350000
   5.05832000  0.64996000  8.45263000
  -1.01699000 18.99730000  2.48639000
  -0.63802000  7.46648000  6.40345000
   4.67930000 12.18070000  4.53540000
   1.50451000  1.70780000  1.56686000
   2.53670000 17.93936000  9.37198000
  -1.33061000 11.00764000  6.17498000
   5.37194000  8.63959000  4.76377000
   3.29507000  0.85181000 10.14649000
   0.74622000 18.79541000  0.79253000
   7.55620000  0.33276000  0.27372000
  -3.51495000 19.31445000 10.66514000
   4.54266000  0.33247000  9.69433000
  -0.50145000 19.31476000  1.24465000
  -1.33069000  8.63967000  6.17416000
   5.37189000 11.00749000  4.76459000
   0.74626000  0.85181000  0.79180000
   3.29495000 18.79539000 10.14710000
   4.99138000  4.96091000  4.63272000
  -0.95015000 14.68625000  6.30617000
   2.56563000  2.84272000  7.11372000
   1.47573000 16.80448000  3.82523000
   7.58868000  2.01991000  3.56692000
  -3.54743000 17.62721000  7.37200000
   4.51059000  2.02014000  6.40131000
  -0.46939000 17.62712000  4.53771000
  -0.95091000  4.96119000  6.30530000
   4.99224000 14.68598000  4.63362000
   1.47596000  2.84310000  3.82433000
   2.56541000 16.80410000  7.11457000
   6.04908000  4.22046000  4.98412000
  -2.00780000 15.42673000  5.95481000
   3.46146000  2.80173000  6.12071000
   0.57981000 16.84554000  4.81820000
   0.58016000  2.80174000  4.81743000
   3.46116000 16.84540000  6.12146000
   4.46595000  2.11458000  3.15236000
  -0.42475000 17.53260000  7.78660000
   2.02124000  5.59349000  5.46963000
   2.02006000 14.05364000  5.46921000
  -0.42529000  2.11587000  7.78510000
  -3.59093000 17.53144000  4.12381000
  -0.65596000  9.82360000  6.38639000
   4.69731000  9.82353000  4.55232000
   2.79456000  0.51132000 11.38564000
   1.24673000 19.13589000 -0.44673000
   1.24628000  0.51146000 -0.44741000
   2.79496000 19.13580000 11.38623000
 


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


 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   195021. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38415. kBytes
   fftplans  :      13559. kBytes
   grid      :      44755. kBytes
   one-center:        279. kBytes
   wavefun   :      68013. kBytes
 
     INWAV:  cpu time    6.9164: real time    6.9892
 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          868 (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    0.0046: real time    0.0075


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


    POTLOK:  cpu time    0.5837: real time    0.5850
    SETDIJ:  cpu time    0.0346: real time    0.0394
    TRIAL :  cpu time    8.4965: real time    8.5512
    CORREC:  cpu time    3.0908: real time    3.0940
    CHARGE:  cpu time    0.7444: real time    0.7444
    --------------------------------------------
      LOOP:  cpu time   12.9718: real time   13.0362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6170091E+03  (-0.7727903E-09)
 number of electron     371.9999995 magnetization      24.0000009
 augmentation part       30.9986712 magnetization      16.0316262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.14265248
  Ewald energy   TEWEN  =     41424.55481528
  -Hartree energ DENC   =    -57994.77273385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1220.34880476
  PAW double counting   =     34567.40950050   -34689.24743510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4177.66312708
  atomic energy  EATOM  =     18827.21840086
  ---------------------------------------------------
  free energy    TOTEN  =      -617.00912214 eV

  energy without entropy =     -617.00912214  energy(sigma->0) =     -617.00912214


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




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


    POTLOK:  cpu time    0.5778: real time    0.5780
    SETDIJ:  cpu time    0.0186: real time    0.0186
    TRIAL :  cpu time    8.4903: real time    8.4929
    CORREC:  cpu time    3.1039: real time    3.1050
    CHARGE:  cpu time    0.7451: real time    0.7453
    --------------------------------------------
      LOOP:  cpu time   12.9366: real time   12.9412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1658918E-08  (-0.6847253E-09)
 number of electron     371.9999995 magnetization      24.0000009
 augmentation part       30.9986720 magnetization      16.0316255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.14265248
  Ewald energy   TEWEN  =     41424.55481528
  -Hartree energ DENC   =    -57994.77270848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1220.34880167
  PAW double counting   =     34567.41065581   -34689.24859044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4177.66314931
  atomic energy  EATOM  =     18827.21840086
  ---------------------------------------------------
  free energy    TOTEN  =      -617.00912214 eV

  energy without entropy =     -617.00912214  energy(sigma->0) =     -617.00912214


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


  average scaling for gradient   1.1233


 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 -52.6467       2 -52.6467       3 -52.6460       4 -52.6459       5 -52.6460
       6 -52.6459       7 -40.9726       8 -40.9713       9 -40.9693      10 -40.9687
      11 -40.9711      12 -40.9700      13 -40.9695      14 -40.9691      15 -40.9713
      16 -40.9713      17 -40.9718      18 -40.9720      19 -58.4014      20 -58.4014
      21 -58.3995      22 -58.3997      23 -58.4017      24 -58.4016      25 -58.3995
      26 -58.3997      27 -58.4018      28 -58.4018      29 -58.4014      30 -58.4013
      31 -57.6670      32 -57.6669      33 -57.6658      34 -57.6658      35 -57.6680
      36 -57.6679      37 -57.6656      38 -57.6657      39 -57.6677      40 -57.6678
      41 -57.6668      42 -57.6667      43 -59.2901      44 -59.2902      45 -59.2883
      46 -59.2882      47 -59.2904      48 -59.2902      49 -59.2882      50 -59.2884
      51 -59.2902      52 -59.2905      53 -59.2903      54 -59.2903      55 -73.1678
      56 -73.1678      57 -73.1657      58 -73.1661      59 -73.1674      60 -73.1673
      61 -73.1656      62 -73.1660      63 -73.1676      64 -73.1673      65 -73.1678
      66 -73.1674      67 -73.8923      68 -73.8924      69 -73.8915      70 -73.8913
      71 -73.8923      72 -73.8925      73 -98.1691      74 -98.1690      75 -98.1692
      76 -98.1691      77 -98.1669      78 -98.1669      79 -80.7731      80 -80.7738
      81 -80.7710      82 -80.7705      83 -80.7734      84 -80.7738
 
 
 
 E-fermi :  -2.5219     XC(G=0):  -2.9842     alpha+bet : -2.2150


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7206      1.00000
      2     -26.7203      1.00000
      3     -26.7166      1.00000
      4     -26.0663      1.00000
      5     -26.0652      1.00000
      6     -25.9894      1.00000
      7     -25.9882      1.00000
      8     -25.9879      1.00000
      9     -25.9867      1.00000
     10     -25.8459      1.00000
     11     -25.8455      1.00000
     12     -25.8428      1.00000
     13     -20.9265      1.00000
     14     -20.9250      1.00000
     15     -20.9238      1.00000
     16     -20.9223      1.00000
     17     -20.8447      1.00000
     18     -20.8410      1.00000
     19     -20.6352      1.00000
     20     -20.6238      1.00000
     21     -20.6219      1.00000
     22     -20.0267      1.00000
     23     -20.0023      1.00000
     24     -20.0007      1.00000
     25     -18.4693      1.00000
     26     -18.4297      1.00000
     27     -18.4278      1.00000
     28     -18.1065      1.00000
     29     -18.1054      1.00000
     30     -18.0923      1.00000
     31     -17.9427      1.00000
     32     -17.9256      1.00000
     33     -17.8403      1.00000
     34     -17.8389      1.00000
     35     -17.8013      1.00000
     36     -17.7998      1.00000
     37     -17.4724      1.00000
     38     -17.3988      1.00000
     39     -17.3971      1.00000
     40     -17.1195      1.00000
     41     -17.1185      1.00000
     42     -17.1020      1.00000
     43     -15.2740      1.00000
     44     -15.2724      1.00000
     45     -15.2314      1.00000
     46     -15.2198      1.00000
     47     -15.2002      1.00000
     48     -15.1980      1.00000
     49     -14.9810      1.00000
     50     -14.9712      1.00000
     51     -14.9692      1.00000
     52     -13.7732      1.00000
     53     -13.7720      1.00000
     54     -13.6456      1.00000
     55     -13.5964      1.00000
     56     -13.5784      1.00000
     57     -13.5766      1.00000
     58     -13.3085      1.00000
     59     -13.2954      1.00000
     60     -13.2935      1.00000
     61     -12.7703      1.00000
     62     -12.7687      1.00000
     63     -12.6476      1.00000
     64     -12.5834      1.00000
     65     -12.5063      1.00000
     66     -12.5043      1.00000
     67     -12.0762      1.00000
     68     -11.8406      1.00000
     69     -11.8392      1.00000
     70     -11.1797      1.00000
     71     -10.8246      1.00000
     72     -10.8231      1.00000
     73     -10.6837      1.00000
     74     -10.5792      1.00000
     75     -10.5779      1.00000
     76     -10.4841      1.00000
     77     -10.4834      1.00000
     78     -10.4818      1.00000
     79     -10.3095      1.00000
     80     -10.3088      1.00000
     81     -10.2874      1.00000
     82     -10.2862      1.00000
     83     -10.2289      1.00000
     84     -10.1668      1.00000
     85     -10.1653      1.00000
     86     -10.0576      1.00000
     87      -9.8646      1.00000
     88      -9.7080      1.00000
     89      -9.7070      1.00000
     90      -9.6893      1.00000
     91      -9.6052      1.00000
     92      -9.6041      1.00000
     93      -9.5891      1.00000
     94      -9.5856      1.00000
     95      -9.3939      1.00000
     96      -9.3931      1.00000
     97      -9.0350      1.00000
     98      -9.0332      1.00000
     99      -8.9896      1.00000
    100      -8.7774      1.00000
    101      -8.7763      1.00000
    102      -8.7740      1.00000
    103      -8.6422      1.00000
    104      -8.6414      1.00000
    105      -8.6245      1.00000
    106      -8.5337      1.00000
    107      -8.4851      1.00000
    108      -8.4848      1.00000
    109      -8.3882      1.00000
    110      -8.3878      1.00000
    111      -8.3050      1.00000
    112      -8.2761      1.00000
    113      -8.2757      1.00000
    114      -8.1114      1.00000
    115      -8.1106      1.00000
    116      -7.9270      1.00000
    117      -7.9256      1.00000
    118      -7.8603      1.00000
    119      -7.7865      1.00000
    120      -7.6964      1.00000
    121      -7.6352      1.00000
    122      -7.6208      1.00000
    123      -7.6204      1.00000
    124      -7.6150      1.00000
    125      -7.6146      1.00000
    126      -7.4598      1.00000
    127      -7.4040      1.00000
    128      -7.3766      1.00000
    129      -7.1738      1.00000
    130      -7.1728      1.00000
    131      -6.9779      1.00000
    132      -6.9777      1.00000
    133      -6.9288      1.00000
    134      -6.9283      1.00000
    135      -6.8220      1.00000
    136      -6.7922      1.00000
    137      -6.7921      1.00000
    138      -6.7607      1.00000
    139      -6.7392      1.00000
    140      -6.7384      1.00000
    141      -6.6943      1.00000
    142      -6.6884      1.00000
    143      -6.6880      1.00000
    144      -6.6511      1.00000
    145      -6.6431      1.00000
    146      -6.4153      1.00000
    147      -6.4151      1.00000
    148      -6.4099      1.00000
    149      -6.3681      1.00000
    150      -6.3671      1.00000
    151      -6.0871      1.00000
    152      -6.0864      1.00000
    153      -6.0860      1.00000
    154      -6.0779      1.00000
    155      -6.0768      1.00000
    156      -5.8518      1.00000
    157      -5.8501      1.00000
    158      -5.7575      1.00000
    159      -5.7182      1.00000
    160      -5.7169      1.00000
    161      -5.6766      1.00000
    162      -5.6746      1.00000
    163      -5.3412      1.00000
    164      -5.3386      1.00000
    165      -5.2076      1.00000
    166      -5.2055      1.00000
    167      -5.1539      1.00000
    168      -5.1537      1.00000
    169      -5.0216      1.00000
    170      -5.0203      1.00000
    171      -5.0194      1.00000
    172      -5.0176      1.00000
    173      -4.9178      1.00000
    174      -4.8621      1.00000
    175      -4.8606      1.00000
    176      -4.7579      1.00000
    177      -4.6277      1.00000
    178      -4.6255      1.00000
    179      -4.5202      1.00000
    180      -4.5195      1.00000
    181      -4.2318      1.00000
    182      -4.2314      1.00000
    183      -4.1861      1.00000
    184      -4.1854      1.00000
    185      -4.1748      1.00000
    186      -3.9168      1.00000
    187      -3.9160      1.00000
    188      -3.8184      1.00000
    189      -3.8095      1.00000
    190      -3.6371      1.00000
    191      -3.6357      1.00000
    192      -3.5785      1.00000
    193      -3.4500      1.00000
    194      -3.3829      1.00000
    195      -3.3335      1.00000
    196      -3.3333      1.00000
    197      -3.3201      1.00000
    198      -3.3200      1.00000
    199      -0.9220      0.00000
    200      -0.8228      0.00000
    201      -0.8217      0.00000
    202      -0.7881      0.00000
    203      -0.6925      0.00000
    204      -0.6916      0.00000
    205       0.3981      0.00000
    206       0.4347      0.00000
    207       0.4357      0.00000
    208       0.7312      0.00000
    209       0.7318      0.00000
    210       0.7342      0.00000
    211       0.7775      0.00000
    212       0.8177      0.00000
    213       0.8186      0.00000
    214       0.8416      0.00000
    215       0.8962      0.00000
    216       1.1397      0.00000
    217       1.1411      0.00000
    218       1.2586      0.00000
    219       1.5006      0.00000
    220       1.5012      0.00000
    221       1.6145      0.00000
    222       1.6156      0.00000
    223       1.6157      0.00000
    224       1.7266      0.00000
    225       1.7272      0.00000
    226       2.0084      0.00000
    227       2.0084      0.00000
    228       2.0199      0.00000
    229       2.0265      0.00000
    230       2.1054      0.00000
    231       2.1593      0.00000
    232       2.1598      0.00000
    233       2.3062      0.00000
    234       2.4138      0.00000
    235       2.5888      0.00000
    236       2.5889      0.00000
    237       2.6891      0.00000
    238       2.6892      0.00000
    239       2.7528      0.00000
    240       2.7529      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7205      1.00000
      2     -26.7203      1.00000
      3     -26.7166      1.00000
      4     -26.0576      1.00000
      5     -26.0566      1.00000
      6     -26.0093      1.00000
      7     -26.0090      1.00000
      8     -25.9758      1.00000
      9     -25.9756      1.00000
     10     -25.8459      1.00000
     11     -25.8456      1.00000
     12     -25.8429      1.00000
     13     -20.9272      1.00000
     14     -20.9259      1.00000
     15     -20.9089      1.00000
     16     -20.9082      1.00000
     17     -20.8641      1.00000
     18     -20.8603      1.00000
     19     -20.6327      1.00000
     20     -20.6237      1.00000
     21     -20.6225      1.00000
     22     -20.0227      1.00000
     23     -20.0027      1.00000
     24     -20.0012      1.00000
     25     -18.4647      1.00000
     26     -18.4306      1.00000
     27     -18.4225      1.00000
     28     -18.1142      1.00000
     29     -18.1082      1.00000
     30     -18.0990      1.00000
     31     -17.9257      1.00000
     32     -17.9000      1.00000
     33     -17.8530      1.00000
     34     -17.8419      1.00000
     35     -17.8019      1.00000
     36     -17.7946      1.00000
     37     -17.4625      1.00000
     38     -17.4107      1.00000
     39     -17.4103      1.00000
     40     -17.1110      1.00000
     41     -17.1057      1.00000
     42     -17.1010      1.00000
     43     -15.2728      1.00000
     44     -15.2644      1.00000
     45     -15.2505      1.00000
     46     -15.2058      1.00000
     47     -15.2010      1.00000
     48     -15.1924      1.00000
     49     -14.9813      1.00000
     50     -14.9711      1.00000
     51     -14.9703      1.00000
     52     -13.7656      1.00000
     53     -13.7588      1.00000
     54     -13.6693      1.00000
     55     -13.6016      1.00000
     56     -13.5986      1.00000
     57     -13.5915      1.00000
     58     -13.3364      1.00000
     59     -13.3150      1.00000
     60     -13.2958      1.00000
     61     -12.7665      1.00000
     62     -12.7560      1.00000
     63     -12.6722      1.00000
     64     -12.5575      1.00000
     65     -12.5458      1.00000
     66     -12.5089      1.00000
     67     -12.0400      1.00000
     68     -11.8754      1.00000
     69     -11.8672      1.00000
     70     -11.1183      1.00000
     71     -10.8599      1.00000
     72     -10.8535      1.00000
     73     -10.6161      1.00000
     74     -10.6110      1.00000
     75     -10.5769      1.00000
     76     -10.5069      1.00000
     77     -10.4550      1.00000
     78     -10.4502      1.00000
     79     -10.3508      1.00000
     80     -10.3392      1.00000
     81     -10.2764      1.00000
     82     -10.2671      1.00000
     83     -10.2367      1.00000
     84     -10.1656      1.00000
     85     -10.1018      1.00000
     86     -10.0623      1.00000
     87      -9.8937      1.00000
     88      -9.6969      1.00000
     89      -9.6964      1.00000
     90      -9.6920      1.00000
     91      -9.5941      1.00000
     92      -9.5927      1.00000
     93      -9.5902      1.00000
     94      -9.5326      1.00000
     95      -9.4293      1.00000
     96      -9.3629      1.00000
     97      -9.0321      1.00000
     98      -9.0256      1.00000
     99      -8.9948      1.00000
    100      -8.7768      1.00000
    101      -8.7765      1.00000
    102      -8.7739      1.00000
    103      -8.6351      1.00000
    104      -8.6320      1.00000
    105      -8.6286      1.00000
    106      -8.5655      1.00000
    107      -8.5455      1.00000
    108      -8.5186      1.00000
    109      -8.3464      1.00000
    110      -8.3126      1.00000
    111      -8.2845      1.00000
    112      -8.2156      1.00000
    113      -8.2109      1.00000
    114      -8.0307      1.00000
    115      -8.0078      1.00000
    116      -7.9482      1.00000
    117      -7.9163      1.00000
    118      -7.8991      1.00000
    119      -7.8021      1.00000
    120      -7.7942      1.00000
    121      -7.6355      1.00000
    122      -7.6241      1.00000
    123      -7.6179      1.00000
    124      -7.6030      1.00000
    125      -7.5845      1.00000
    126      -7.5487      1.00000
    127      -7.3316      1.00000
    128      -7.2632      1.00000
    129      -7.1697      1.00000
    130      -7.1295      1.00000
    131      -7.0310      1.00000
    132      -6.9966      1.00000
    133      -6.9861      1.00000
    134      -6.9751      1.00000
    135      -6.9570      1.00000
    136      -6.9416      1.00000
    137      -6.9272      1.00000
    138      -6.8822      1.00000
    139      -6.8327      1.00000
    140      -6.7839      1.00000
    141      -6.7124      1.00000
    142      -6.6159      1.00000
    143      -6.6132      1.00000
    144      -6.5784      1.00000
    145      -6.5306      1.00000
    146      -6.5012      1.00000
    147      -6.4758      1.00000
    148      -6.3466      1.00000
    149      -6.2896      1.00000
    150      -6.2665      1.00000
    151      -6.1977      1.00000
    152      -6.1788      1.00000
    153      -5.9536      1.00000
    154      -5.9331      1.00000
    155      -5.9288      1.00000
    156      -5.8859      1.00000
    157      -5.8659      1.00000
    158      -5.7653      1.00000
    159      -5.7043      1.00000
    160      -5.7011      1.00000
    161      -5.6799      1.00000
    162      -5.6313      1.00000
    163      -5.3516      1.00000
    164      -5.3086      1.00000
    165      -5.2508      1.00000
    166      -5.2160      1.00000
    167      -5.1822      1.00000
    168      -5.1703      1.00000
    169      -5.0400      1.00000
    170      -5.0382      1.00000
    171      -4.9827      1.00000
    172      -4.9712      1.00000
    173      -4.9438      1.00000
    174      -4.8572      1.00000
    175      -4.8342      1.00000
    176      -4.7795      1.00000
    177      -4.6844      1.00000
    178      -4.6030      1.00000
    179      -4.5869      1.00000
    180      -4.5567      1.00000
    181      -4.3016      1.00000
    182      -4.2660      1.00000
    183      -4.1236      1.00000
    184      -4.1069      1.00000
    185      -4.1009      1.00000
    186      -3.8967      1.00000
    187      -3.8963      1.00000
    188      -3.8513      1.00000
    189      -3.8303      1.00000
    190      -3.6354      1.00000
    191      -3.6287      1.00000
    192      -3.5872      1.00000
    193      -3.4589      1.00000
    194      -3.4569      1.00000
    195      -3.4138      1.00000
    196      -3.3784      1.00000
    197      -3.2993      1.00000
    198      -3.2952      1.00000
    199      -0.8983      0.00000
    200      -0.8282      0.00000
    201      -0.8230      0.00000
    202      -0.7613      0.00000
    203      -0.6953      0.00000
    204      -0.6941      0.00000
    205       0.3995      0.00000
    206       0.4225      0.00000
    207       0.4237      0.00000
    208       0.6611      0.00000
    209       0.6762      0.00000
    210       0.6949      0.00000
    211       0.7662      0.00000
    212       0.8178      0.00000
    213       0.8350      0.00000
    214       0.9208      0.00000
    215       1.0644      0.00000
    216       1.1919      0.00000
    217       1.2313      0.00000
    218       1.3625      0.00000
    219       1.5547      0.00000
    220       1.5631      0.00000
    221       1.6027      0.00000
    222       1.6195      0.00000
    223       1.6299      0.00000
    224       1.6904      0.00000
    225       1.6979      0.00000
    226       1.9659      0.00000
    227       2.0005      0.00000
    228       2.0580      0.00000
    229       2.0693      0.00000
    230       2.1351      0.00000
    231       2.1382      0.00000
    232       2.2387      0.00000
    233       2.2843      0.00000
    234       2.3170      0.00000
    235       2.3724      0.00000
    236       2.4304      0.00000
    237       2.5764      0.00000
    238       2.6185      0.00000
    239       2.7723      0.00000
    240       2.8074      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7205      1.00000
      2     -26.7203      1.00000
      3     -26.7166      1.00000
      4     -26.0363      1.00000
      5     -26.0352      1.00000
      6     -26.0346      1.00000
      7     -26.0342      1.00000
      8     -25.9720      1.00000
      9     -25.9716      1.00000
     10     -25.8459      1.00000
     11     -25.8456      1.00000
     12     -25.8429      1.00000
     13     -20.9039      1.00000
     14     -20.9029      1.00000
     15     -20.9018      1.00000
     16     -20.9001      1.00000
     17     -20.8996      1.00000
     18     -20.8973      1.00000
     19     -20.6297      1.00000
     20     -20.6239      1.00000
     21     -20.6235      1.00000
     22     -20.0171      1.00000
     23     -20.0063      1.00000
     24     -20.0000      1.00000
     25     -18.4588      1.00000
     26     -18.4348      1.00000
     27     -18.4150      1.00000
     28     -18.1223      1.00000
     29     -18.1116      1.00000
     30     -18.1041      1.00000
     31     -17.8920      1.00000
     32     -17.8820      1.00000
     33     -17.8609      1.00000
     34     -17.8558      1.00000
     35     -17.8059      1.00000
     36     -17.7897      1.00000
     37     -17.4441      1.00000
     38     -17.4324      1.00000
     39     -17.4210      1.00000
     40     -17.1066      1.00000
     41     -17.0972      1.00000
     42     -17.0930      1.00000
     43     -15.2697      1.00000
     44     -15.2656      1.00000
     45     -15.2547      1.00000
     46     -15.2020      1.00000
     47     -15.1979      1.00000
     48     -15.1880      1.00000
     49     -14.9814      1.00000
     50     -14.9734      1.00000
     51     -14.9695      1.00000
     52     -13.7582      1.00000
     53     -13.7307      1.00000
     54     -13.7070      1.00000
     55     -13.6185      1.00000
     56     -13.6111      1.00000
     57     -13.6018      1.00000
     58     -13.3766      1.00000
     59     -13.3309      1.00000
     60     -13.2891      1.00000
     61     -12.7628      1.00000
     62     -12.7300      1.00000
     63     -12.7054      1.00000
     64     -12.5830      1.00000
     65     -12.5407      1.00000
     66     -12.5094      1.00000
     67     -11.9793      1.00000
     68     -11.9377      1.00000
     69     -11.8925      1.00000
     70     -11.0141      1.00000
     71     -10.9375      1.00000
     72     -10.8714      1.00000
     73     -10.6266      1.00000
     74     -10.5989      1.00000
     75     -10.5234      1.00000
     76     -10.4850      1.00000
     77     -10.4771      1.00000
     78     -10.4428      1.00000
     79     -10.3834      1.00000
     80     -10.3448      1.00000
     81     -10.2759      1.00000
     82     -10.2611      1.00000
     83     -10.2475      1.00000
     84     -10.1660      1.00000
     85     -10.0686      1.00000
     86      -9.9970      1.00000
     87      -9.9658      1.00000
     88      -9.6967      1.00000
     89      -9.6900      1.00000
     90      -9.6868      1.00000
     91      -9.5897      1.00000
     92      -9.5824      1.00000
     93      -9.5794      1.00000
     94      -9.4878      1.00000
     95      -9.4463      1.00000
     96      -9.4063      1.00000
     97      -9.0298      1.00000
     98      -9.0133      1.00000
     99      -9.0039      1.00000
    100      -8.7766      1.00000
    101      -8.7756      1.00000
    102      -8.7734      1.00000
    103      -8.6282      1.00000
    104      -8.6253      1.00000
    105      -8.6225      1.00000
    106      -8.5408      1.00000
    107      -8.4897      1.00000
    108      -8.4362      1.00000
    109      -8.3122      1.00000
    110      -8.2300      1.00000
    111      -8.2005      1.00000
    112      -8.1836      1.00000
    113      -8.1696      1.00000
    114      -8.1626      1.00000
    115      -8.1428      1.00000
    116      -7.9175      1.00000
    117      -7.8713      1.00000
    118      -7.8687      1.00000
    119      -7.8360      1.00000
    120      -7.8212      1.00000
    121      -7.6634      1.00000
    122      -7.5959      1.00000
    123      -7.5757      1.00000
    124      -7.5746      1.00000
    125      -7.5734      1.00000
    126      -7.5711      1.00000
    127      -7.2462      1.00000
    128      -7.2079      1.00000
    129      -7.1979      1.00000
    130      -7.1621      1.00000
    131      -7.1304      1.00000
    132      -7.0915      1.00000
    133      -7.0852      1.00000
    134      -7.0657      1.00000
    135      -6.9943      1.00000
    136      -6.9629      1.00000
    137      -6.9447      1.00000
    138      -6.9053      1.00000
    139      -6.8567      1.00000
    140      -6.7969      1.00000
    141      -6.7608      1.00000
    142      -6.6212      1.00000
    143      -6.5778      1.00000
    144      -6.5637      1.00000
    145      -6.5312      1.00000
    146      -6.5172      1.00000
    147      -6.4483      1.00000
    148      -6.2692      1.00000
    149      -6.2658      1.00000
    150      -6.2553      1.00000
    151      -6.1225      1.00000
    152      -6.1174      1.00000
    153      -6.1002      1.00000
    154      -6.0931      1.00000
    155      -5.8268      1.00000
    156      -5.8003      1.00000
    157      -5.7777      1.00000
    158      -5.7703      1.00000
    159      -5.6904      1.00000
    160      -5.6794      1.00000
    161      -5.6136      1.00000
    162      -5.5975      1.00000
    163      -5.3445      1.00000
    164      -5.2995      1.00000
    165      -5.2788      1.00000
    166      -5.2471      1.00000
    167      -5.2228      1.00000
    168      -5.2077      1.00000
    169      -5.0494      1.00000
    170      -5.0492      1.00000
    171      -4.9814      1.00000
    172      -4.8851      1.00000
    173      -4.8569      1.00000
    174      -4.8435      1.00000
    175      -4.8347      1.00000
    176      -4.8114      1.00000
    177      -4.7655      1.00000
    178      -4.6800      1.00000
    179      -4.6161      1.00000
    180      -4.5179      1.00000
    181      -4.3591      1.00000
    182      -4.2852      1.00000
    183      -4.0973      1.00000
    184      -4.0361      1.00000
    185      -3.9990      1.00000
    186      -3.9681      1.00000
    187      -3.8637      1.00000
    188      -3.8576      1.00000
    189      -3.8545      1.00000
    190      -3.6295      1.00000
    191      -3.6134      1.00000
    192      -3.6024      1.00000
    193      -3.5511      1.00000
    194      -3.5505      1.00000
    195      -3.3479      1.00000
    196      -3.3472      1.00000
    197      -3.3463      1.00000
    198      -3.3456      1.00000
    199      -0.8553      0.00000
    200      -0.8426      0.00000
    201      -0.8289      0.00000
    202      -0.7296      0.00000
    203      -0.7087      0.00000
    204      -0.6963      0.00000
    205       0.4002      0.00000
    206       0.4080      0.00000
    207       0.4099      0.00000
    208       0.6034      0.00000
    209       0.6229      0.00000
    210       0.6629      0.00000
    211       0.7040      0.00000
    212       0.8242      0.00000
    213       0.8538      0.00000
    214       1.2484      0.00000
    215       1.2534      0.00000
    216       1.3359      0.00000
    217       1.3537      0.00000
    218       1.3664      0.00000
    219       1.3715      0.00000
    220       1.4634      0.00000
    221       1.6433      0.00000
    222       1.6492      0.00000
    223       1.6534      0.00000
    224       1.7385      0.00000
    225       1.7729      0.00000
    226       1.8006      0.00000
    227       1.9216      0.00000
    228       2.0289      0.00000
    229       2.0990      0.00000
    230       2.1181      0.00000
    231       2.1546      0.00000
    232       2.2217      0.00000
    233       2.2866      0.00000
    234       2.3032      0.00000
    235       2.3267      0.00000
    236       2.3380      0.00000
    237       2.3797      0.00000
    238       2.6079      0.00000
    239       2.6876      0.00000
    240       2.7035      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7125      1.00000
      2     -26.7123      1.00000
      3     -26.7087      1.00000
      4     -26.0032      1.00000
      5     -26.0021      1.00000
      6     -25.9270      1.00000
      7     -25.9259      1.00000
      8     -25.9255      1.00000
      9     -25.9244      1.00000
     10     -25.8371      1.00000
     11     -25.8367      1.00000
     12     -25.8342      1.00000
     13     -20.8630      1.00000
     14     -20.8614      1.00000
     15     -20.8603      1.00000
     16     -20.8587      1.00000
     17     -20.7856      1.00000
     18     -20.7816      1.00000
     19     -20.6208      1.00000
     20     -20.6095      1.00000
     21     -20.6075      1.00000
     22     -20.0035      1.00000
     23     -19.9793      1.00000
     24     -19.9777      1.00000
     25     -18.4294      1.00000
     26     -18.3869      1.00000
     27     -18.3850      1.00000
     28     -18.0949      1.00000
     29     -18.0937      1.00000
     30     -18.0830      1.00000
     31     -17.7407      1.00000
     32     -17.7182      1.00000
     33     -17.6614      1.00000
     34     -17.6600      1.00000
     35     -17.6120      1.00000
     36     -17.6105      1.00000
     37     -17.4241      1.00000
     38     -17.3430      1.00000
     39     -17.3412      1.00000
     40     -17.1040      1.00000
     41     -17.1029      1.00000
     42     -17.0890      1.00000
     43     -15.2498      1.00000
     44     -15.2482      1.00000
     45     -15.1994      1.00000
     46     -15.1920      1.00000
     47     -15.1607      1.00000
     48     -15.1584      1.00000
     49     -14.9650      1.00000
     50     -14.9555      1.00000
     51     -14.9536      1.00000
     52     -13.7242      1.00000
     53     -13.7230      1.00000
     54     -13.6034      1.00000
     55     -13.5699      1.00000
     56     -13.5600      1.00000
     57     -13.5582      1.00000
     58     -13.2405      1.00000
     59     -13.2391      1.00000
     60     -13.2334      1.00000
     61     -12.7267      1.00000
     62     -12.7251      1.00000
     63     -12.6094      1.00000
     64     -12.5021      1.00000
     65     -12.4582      1.00000
     66     -12.4562      1.00000
     67     -11.9849      1.00000
     68     -11.7797      1.00000
     69     -11.7782      1.00000
     70     -11.0571      1.00000
     71     -10.7273      1.00000
     72     -10.7260      1.00000
     73     -10.5766      1.00000
     74     -10.5221      1.00000
     75     -10.5210      1.00000
     76     -10.4602      1.00000
     77     -10.4148      1.00000
     78     -10.4141      1.00000
     79     -10.2566      1.00000
     80     -10.2554      1.00000
     81     -10.2050      1.00000
     82     -10.1994      1.00000
     83     -10.1985      1.00000
     84     -10.1088      1.00000
     85     -10.1076      1.00000
     86     -10.0074      1.00000
     87      -9.8184      1.00000
     88      -9.6920      1.00000
     89      -9.6910      1.00000
     90      -9.6775      1.00000
     91      -9.5887      1.00000
     92      -9.5876      1.00000
     93      -9.5780      1.00000
     94      -9.4999      1.00000
     95      -9.3067      1.00000
     96      -9.3057      1.00000
     97      -9.0114      1.00000
     98      -9.0097      1.00000
     99      -8.9726      1.00000
    100      -8.7584      1.00000
    101      -8.7579      1.00000
    102      -8.7558      1.00000
    103      -8.6232      1.00000
    104      -8.6226      1.00000
    105      -8.6166      1.00000
    106      -8.3211      1.00000
    107      -8.1996      1.00000
    108      -8.1993      1.00000
    109      -8.1135      1.00000
    110      -8.1132      1.00000
    111      -7.9974      1.00000
    112      -7.8585      1.00000
    113      -7.8574      1.00000
    114      -7.7746      1.00000
    115      -7.7744      1.00000
    116      -7.7479      1.00000
    117      -7.6107      1.00000
    118      -7.6101      1.00000
    119      -7.1965      1.00000
    120      -7.1916      1.00000
    121      -7.1522      1.00000
    122      -7.0655      1.00000
    123      -7.0647      1.00000
    124      -6.9545      1.00000
    125      -6.8416      1.00000
    126      -6.8405      1.00000
    127      -6.8279      1.00000
    128      -6.7976      1.00000
    129      -6.7967      1.00000
    130      -6.7932      1.00000
    131      -6.6445      1.00000
    132      -6.6432      1.00000
    133      -6.5709      1.00000
    134      -6.5700      1.00000
    135      -6.5221      1.00000
    136      -6.5214      1.00000
    137      -6.5211      1.00000
    138      -6.4765      1.00000
    139      -6.3386      1.00000
    140      -6.3060      1.00000
    141      -6.3052      1.00000
    142      -6.2654      1.00000
    143      -6.2349      1.00000
    144      -6.2340      1.00000
    145      -6.0873      1.00000
    146      -6.0747      1.00000
    147      -6.0685      1.00000
    148      -6.0677      1.00000
    149      -6.0449      1.00000
    150      -6.0445      1.00000
    151      -5.5410      1.00000
    152      -5.5399      1.00000
    153      -5.5162      1.00000
    154      -5.5052      1.00000
    155      -5.5042      1.00000
    156      -5.2757      1.00000
    157      -5.2279      1.00000
    158      -5.2269      1.00000
    159      -4.8793      1.00000
    160      -4.8060      1.00000
    161      -4.7158      1.00000
    162      -4.7148      1.00000
    163      -4.1226      1.00000
    164      -4.0592      1.00000
    165      -4.0582      1.00000
    166      -3.7190      1.00000
    167      -3.7178      1.00000
    168      -3.7038      1.00000
    169      -2.7281      1.00000
    170      -2.7270      1.00000
    171      -2.7266      1.00000
    172      -2.7078      1.00000
    173      -2.7075      1.00000
    174      -2.6014      1.00000
    175      -2.4277      0.00000
    176      -2.4066      0.00000
    177      -2.2436      0.00000
    178      -2.2435      0.00000
    179      -2.1949      0.00000
    180      -2.1947      0.00000
    181      -2.0981      0.00000
    182      -2.0831      0.00000
    183      -2.0231      0.00000
    184      -2.0222      0.00000
    185      -2.0218      0.00000
    186      -2.0209      0.00000
    187      -1.1569      0.00000
    188      -1.1551      0.00000
    189      -1.1471      0.00000
    190      -1.1453      0.00000
    191      -0.9442      0.00000
    192      -0.9419      0.00000
    193      -0.7512      0.00000
    194      -0.7502      0.00000
    195      -0.7392      0.00000
    196      -0.7384      0.00000
    197      -0.6988      0.00000
    198      -0.6741      0.00000
    199      -0.5717      0.00000
    200      -0.5713      0.00000
    201      -0.5499      0.00000
    202      -0.5012      0.00000
    203      -0.5008      0.00000
    204      -0.4787      0.00000
    205       0.4674      0.00000
    206       0.4859      0.00000
    207       0.4867      0.00000
    208       0.9194      0.00000
    209       0.9368      0.00000
    210       0.9372      0.00000
    211       0.9410      0.00000
    212       1.0120      0.00000
    213       1.0270      0.00000
    214       1.0275      0.00000
    215       1.1575      0.00000
    216       1.1588      0.00000
    217       1.2894      0.00000
    218       1.5896      0.00000
    219       1.5902      0.00000
    220       1.6109      0.00000
    221       1.6818      0.00000
    222       1.6819      0.00000
    223       1.6892      0.00000
    224       1.8550      0.00000
    225       1.8556      0.00000
    226       2.0628      0.00000
    227       2.1176      0.00000
    228       2.2001      0.00000
    229       2.2006      0.00000
    230       2.2381      0.00000
    231       2.2382      0.00000
    232       2.3497      0.00000
    233       2.4323      0.00000
    234       2.7124      0.00000
    235       2.7610      0.00000
    236       2.7614      0.00000
    237       2.8624      0.00000
    238       2.8628      0.00000
    239       2.8628      0.00000
    240       2.8633      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7125      1.00000
      2     -26.7123      1.00000
      3     -26.7087      1.00000
      4     -25.9946      1.00000
      5     -25.9936      1.00000
      6     -25.9471      1.00000
      7     -25.9468      1.00000
      8     -25.9131      1.00000
      9     -25.9129      1.00000
     10     -25.8371      1.00000
     11     -25.8368      1.00000
     12     -25.8342      1.00000
     13     -20.8622      1.00000
     14     -20.8608      1.00000
     15     -20.8480      1.00000
     16     -20.8474      1.00000
     17     -20.8034      1.00000
     18     -20.7993      1.00000
     19     -20.6183      1.00000
     20     -20.6094      1.00000
     21     -20.6082      1.00000
     22     -19.9996      1.00000
     23     -19.9798      1.00000
     24     -19.9783      1.00000
     25     -18.4243      1.00000
     26     -18.3887      1.00000
     27     -18.3813      1.00000
     28     -18.0996      1.00000
     29     -18.0951      1.00000
     30     -18.0871      1.00000
     31     -17.7268      1.00000
     32     -17.6970      1.00000
     33     -17.6680      1.00000
     34     -17.6571      1.00000
     35     -17.6155      1.00000
     36     -17.6115      1.00000
     37     -17.4128      1.00000
     38     -17.3598      1.00000
     39     -17.3575      1.00000
     40     -17.0944      1.00000
     41     -17.0869      1.00000
     42     -17.0856      1.00000
     43     -15.2474      1.00000
     44     -15.2409      1.00000
     45     -15.2225      1.00000
     46     -15.1725      1.00000
     47     -15.1613      1.00000
     48     -15.1549      1.00000
     49     -14.9654      1.00000
     50     -14.9555      1.00000
     51     -14.9546      1.00000
     52     -13.7180      1.00000
     53     -13.7100      1.00000
     54     -13.6242      1.00000
     55     -13.5775      1.00000
     56     -13.5764      1.00000
     57     -13.5715      1.00000
     58     -13.2754      1.00000
     59     -13.2530      1.00000
     60     -13.2344      1.00000
     61     -12.7236      1.00000
     62     -12.7120      1.00000
     63     -12.6295      1.00000
     64     -12.4899      1.00000
     65     -12.4897      1.00000
     66     -12.4608      1.00000
     67     -11.9591      1.00000
     68     -11.8137      1.00000
     69     -11.8001      1.00000
     70     -11.0024      1.00000
     71     -10.7562      1.00000
     72     -10.7400      1.00000
     73     -10.5567      1.00000
     74     -10.5474      1.00000
     75     -10.4890      1.00000
     76     -10.4701      1.00000
     77     -10.3911      1.00000
     78     -10.3673      1.00000
     79     -10.2740      1.00000
     80     -10.2688      1.00000
     81     -10.2267      1.00000
     82     -10.2208      1.00000
     83     -10.2108      1.00000
     84     -10.1038      1.00000
     85     -10.0374      1.00000
     86     -10.0081      1.00000
     87      -9.8445      1.00000
     88      -9.6846      1.00000
     89      -9.6838      1.00000
     90      -9.6782      1.00000
     91      -9.5792      1.00000
     92      -9.5788      1.00000
     93      -9.5774      1.00000
     94      -9.4482      1.00000
     95      -9.3396      1.00000
     96      -9.2970      1.00000
     97      -9.0100      1.00000
     98      -9.0030      1.00000
     99      -8.9766      1.00000
    100      -8.7580      1.00000
    101      -8.7577      1.00000
    102      -8.7555      1.00000
    103      -8.6181      1.00000
    104      -8.6177      1.00000
    105      -8.6166      1.00000
    106      -8.3351      1.00000
    107      -8.2987      1.00000
    108      -8.2906      1.00000
    109      -8.0440      1.00000
    110      -7.9129      1.00000
    111      -7.8989      1.00000
    112      -7.8525      1.00000
    113      -7.8345      1.00000
    114      -7.7541      1.00000
    115      -7.7321      1.00000
    116      -7.7091      1.00000
    117      -7.5773      1.00000
    118      -7.5649      1.00000
    119      -7.2867      1.00000
    120      -7.2299      1.00000
    121      -7.1067      1.00000
    122      -7.0595      1.00000
    123      -7.0579      1.00000
    124      -6.9476      1.00000
    125      -6.8739      1.00000
    126      -6.8591      1.00000
    127      -6.8059      1.00000
    128      -6.7790      1.00000
    129      -6.7738      1.00000
    130      -6.7368      1.00000
    131      -6.7050      1.00000
    132      -6.7028      1.00000
    133      -6.6480      1.00000
    134      -6.6224      1.00000
    135      -6.5698      1.00000
    136      -6.5509      1.00000
    137      -6.5411      1.00000
    138      -6.5008      1.00000
    139      -6.4600      1.00000
    140      -6.4101      1.00000
    141      -6.3815      1.00000
    142      -6.3745      1.00000
    143      -6.2982      1.00000
    144      -6.2705      1.00000
    145      -6.0391      1.00000
    146      -6.0373      1.00000
    147      -6.0233      1.00000
    148      -5.9884      1.00000
    149      -5.9881      1.00000
    150      -5.9680      1.00000
    151      -5.5278      1.00000
    152      -5.5272      1.00000
    153      -5.4732      1.00000
    154      -5.4079      1.00000
    155      -5.3858      1.00000
    156      -5.3134      1.00000
    157      -5.2250      1.00000
    158      -5.2004      1.00000
    159      -4.9647      1.00000
    160      -4.7775      1.00000
    161      -4.7127      1.00000
    162      -4.7103      1.00000
    163      -4.1237      1.00000
    164      -4.0828      1.00000
    165      -4.0662      1.00000
    166      -3.7275      1.00000
    167      -3.7152      1.00000
    168      -3.7097      1.00000
    169      -2.8527      1.00000
    170      -2.8515      1.00000
    171      -2.8298      1.00000
    172      -2.7300      1.00000
    173      -2.6076      1.00000
    174      -2.5931      1.00000
    175      -2.3926      0.00000
    176      -2.3684      0.00000
    177      -2.2882      0.00000
    178      -2.2458      0.00000
    179      -2.1455      0.00000
    180      -2.1330      0.00000
    181      -2.1284      0.00000
    182      -2.1185      0.00000
    183      -2.0752      0.00000
    184      -2.0703      0.00000
    185      -1.8987      0.00000
    186      -1.8918      0.00000
    187      -1.2096      0.00000
    188      -1.2082      0.00000
    189      -1.0861      0.00000
    190      -1.0856      0.00000
    191      -0.9740      0.00000
    192      -0.9714      0.00000
    193      -0.7532      0.00000
    194      -0.7499      0.00000
    195      -0.7272      0.00000
    196      -0.7218      0.00000
    197      -0.7069      0.00000
    198      -0.6875      0.00000
    199      -0.6292      0.00000
    200      -0.6098      0.00000
    201      -0.5079      0.00000
    202      -0.4646      0.00000
    203      -0.4536      0.00000
    204      -0.4441      0.00000
    205       0.4643      0.00000
    206       0.4789      0.00000
    207       0.4805      0.00000
    208       0.8801      0.00000
    209       0.8813      0.00000
    210       0.8904      0.00000
    211       0.9749      0.00000
    212       0.9777      0.00000
    213       0.9840      0.00000
    214       1.0464      0.00000
    215       1.2212      0.00000
    216       1.2215      0.00000
    217       1.4534      0.00000
    218       1.6416      0.00000
    219       1.6734      0.00000
    220       1.6749      0.00000
    221       1.7041      0.00000
    222       1.7086      0.00000
    223       1.7300      0.00000
    224       1.8102      0.00000
    225       1.8241      0.00000
    226       2.0981      0.00000
    227       2.1291      0.00000
    228       2.1709      0.00000
    229       2.1994      0.00000
    230       2.3008      0.00000
    231       2.3244      0.00000
    232       2.3764      0.00000
    233       2.3862      0.00000
    234       2.5455      0.00000
    235       2.5511      0.00000
    236       2.6170      0.00000
    237       2.6569      0.00000
    238       2.6982      0.00000
    239       2.8706      0.00000
    240       2.9243      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7125      1.00000
      2     -26.7123      1.00000
      3     -26.7087      1.00000
      4     -25.9738      1.00000
      5     -25.9727      1.00000
      6     -25.9721      1.00000
      7     -25.9717      1.00000
      8     -25.9091      1.00000
      9     -25.9088      1.00000
     10     -25.8371      1.00000
     11     -25.8368      1.00000
     12     -25.8342      1.00000
     13     -20.8426      1.00000
     14     -20.8405      1.00000
     15     -20.8403      1.00000
     16     -20.8379      1.00000
     17     -20.8361      1.00000
     18     -20.8342      1.00000
     19     -20.6151      1.00000
     20     -20.6096      1.00000
     21     -20.6093      1.00000
     22     -19.9941      1.00000
     23     -19.9835      1.00000
     24     -19.9773      1.00000
     25     -18.4175      1.00000
     26     -18.3943      1.00000
     27     -18.3754      1.00000
     28     -18.1045      1.00000
     29     -18.0961      1.00000
     30     -18.0914      1.00000
     31     -17.7015      1.00000
     32     -17.6878      1.00000
     33     -17.6658      1.00000
     34     -17.6580      1.00000
     35     -17.6250      1.00000
     36     -17.6107      1.00000
     37     -17.3906      1.00000
     38     -17.3840      1.00000
     39     -17.3752      1.00000
     40     -17.0905      1.00000
     41     -17.0782      1.00000
     42     -17.0718      1.00000
     43     -15.2424      1.00000
     44     -15.2388      1.00000
     45     -15.2317      1.00000
     46     -15.1630      1.00000
     47     -15.1621      1.00000
     48     -15.1519      1.00000
     49     -14.9657      1.00000
     50     -14.9577      1.00000
     51     -14.9537      1.00000
     52     -13.7117      1.00000
     53     -13.6833      1.00000
     54     -13.6584      1.00000
     55     -13.5927      1.00000
     56     -13.5875      1.00000
     57     -13.5826      1.00000
     58     -13.3098      1.00000
     59     -13.2694      1.00000
     60     -13.2331      1.00000
     61     -12.7207      1.00000
     62     -12.6864      1.00000
     63     -12.6604      1.00000
     64     -12.5198      1.00000
     65     -12.4852      1.00000
     66     -12.4599      1.00000
     67     -11.9141      1.00000
     68     -11.8684      1.00000
     69     -11.8194      1.00000
     70     -10.9114      1.00000
     71     -10.8256      1.00000
     72     -10.7472      1.00000
     73     -10.5733      1.00000
     74     -10.5463      1.00000
     75     -10.4815      1.00000
     76     -10.4073      1.00000
     77     -10.3407      1.00000
     78     -10.3365      1.00000
     79     -10.3299      1.00000
     80     -10.2976      1.00000
     81     -10.2427      1.00000
     82     -10.2317      1.00000
     83     -10.2180      1.00000
     84     -10.1009      1.00000
     85     -10.0104      1.00000
     86      -9.9414      1.00000
     87      -9.9098      1.00000
     88      -9.6831      1.00000
     89      -9.6777      1.00000
     90      -9.6763      1.00000
     91      -9.5755      1.00000
     92      -9.5708      1.00000
     93      -9.5691      1.00000
     94      -9.3825      1.00000
     95      -9.3617      1.00000
     96      -9.3403      1.00000
     97      -9.0093      1.00000
     98      -8.9930      1.00000
     99      -8.9836      1.00000
    100      -8.7577      1.00000
    101      -8.7571      1.00000
    102      -8.7550      1.00000
    103      -8.6167      1.00000
    104      -8.6149      1.00000
    105      -8.6144      1.00000
    106      -8.3525      1.00000
    107      -8.2862      1.00000
    108      -8.2271      1.00000
    109      -8.1303      1.00000
    110      -7.8627      1.00000
    111      -7.8241      1.00000
    112      -7.8114      1.00000
    113      -7.7877      1.00000
    114      -7.7640      1.00000
    115      -7.6540      1.00000
    116      -7.5848      1.00000
    117      -7.4290      1.00000
    118      -7.4244      1.00000
    119      -7.4126      1.00000
    120      -7.4079      1.00000
    121      -7.0754      1.00000
    122      -7.0340      1.00000
    123      -6.9883      1.00000
    124      -6.9478      1.00000
    125      -6.9301      1.00000
    126      -6.9291      1.00000
    127      -6.8815      1.00000
    128      -6.8725      1.00000
    129      -6.8647      1.00000
    130      -6.7554      1.00000
    131      -6.7234      1.00000
    132      -6.7159      1.00000
    133      -6.6681      1.00000
    134      -6.6285      1.00000
    135      -6.6044      1.00000
    136      -6.5941      1.00000
    137      -6.5521      1.00000
    138      -6.4858      1.00000
    139      -6.4808      1.00000
    140      -6.4600      1.00000
    141      -6.4357      1.00000
    142      -6.3820      1.00000
    143      -6.3476      1.00000
    144      -6.3241      1.00000
    145      -6.0439      1.00000
    146      -6.0222      1.00000
    147      -5.9906      1.00000
    148      -5.9757      1.00000
    149      -5.9421      1.00000
    150      -5.9277      1.00000
    151      -5.4405      1.00000
    152      -5.4342      1.00000
    153      -5.4029      1.00000
    154      -5.3895      1.00000
    155      -5.3442      1.00000
    156      -5.3089      1.00000
    157      -5.2101      1.00000
    158      -5.1725      1.00000
    159      -5.1293      1.00000
    160      -4.7536      1.00000
    161      -4.7085      1.00000
    162      -4.7002      1.00000
    163      -4.1274      1.00000
    164      -4.1112      1.00000
    165      -4.0713      1.00000
    166      -3.7385      1.00000
    167      -3.7109      1.00000
    168      -3.7081      1.00000
    169      -2.9058      1.00000
    170      -2.9051      1.00000
    171      -2.7902      1.00000
    172      -2.7636      1.00000
    173      -2.7267      1.00000
    174      -2.6996      1.00000
    175      -2.2999      0.00000
    176      -2.2924      0.00000
    177      -2.2821      0.00000
    178      -2.2672      0.00000
    179      -2.1309      0.00000
    180      -2.1220      0.00000
    181      -2.1089      0.00000
    182      -2.1060      0.00000
    183      -2.0962      0.00000
    184      -2.0864      0.00000
    185      -1.8451      0.00000
    186      -1.8343      0.00000
    187      -1.2245      0.00000
    188      -1.2218      0.00000
    189      -1.0325      0.00000
    190      -1.0322      0.00000
    191      -1.0316      0.00000
    192      -1.0288      0.00000
    193      -0.7412      0.00000
    194      -0.7408      0.00000
    195      -0.7217      0.00000
    196      -0.7208      0.00000
    197      -0.7205      0.00000
    198      -0.7029      0.00000
    199      -0.6751      0.00000
    200      -0.6467      0.00000
    201      -0.4570      0.00000
    202      -0.4367      0.00000
    203      -0.4200      0.00000
    204      -0.4088      0.00000
    205       0.4577      0.00000
    206       0.4679      0.00000
    207       0.4748      0.00000
    208       0.8312      0.00000
    209       0.8383      0.00000
    210       0.8518      0.00000
    211       0.9267      0.00000
    212       0.9424      0.00000
    213       0.9435      0.00000
    214       1.2956      0.00000
    215       1.3211      0.00000
    216       1.3607      0.00000
    217       1.5201      0.00000
    218       1.5640      0.00000
    219       1.5955      0.00000
    220       1.6978      0.00000
    221       1.7057      0.00000
    222       1.7112      0.00000
    223       1.8370      0.00000
    224       1.9502      0.00000
    225       1.9924      0.00000
    226       2.0592      0.00000
    227       2.0784      0.00000
    228       2.0813      0.00000
    229       2.1643      0.00000
    230       2.1855      0.00000
    231       2.2402      0.00000
    232       2.3605      0.00000
    233       2.3670      0.00000
    234       2.3813      0.00000
    235       2.5437      0.00000
    236       2.6120      0.00000
    237       2.6686      0.00000
    238       2.7126      0.00000
    239       2.7183      0.00000
    240       2.7548      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
-11.959  -0.010   0.060  -0.210  -0.009 -12.314  -0.009   0.058
 -0.010 -12.127  -0.024  -0.006   0.057  -0.009 -12.478  -0.023
  0.060  -0.024 -12.028  -0.087  -0.080   0.058  -0.023 -12.382
 -0.210  -0.006  -0.087 -11.732   0.007  -0.204  -0.006  -0.085
 -0.009   0.057  -0.080   0.007 -12.051  -0.009   0.056  -0.078
-12.314  -0.009   0.058  -0.204  -0.009 -12.632  -0.009   0.056
 -0.009 -12.478  -0.023  -0.006   0.056  -0.009 -12.792  -0.023
  0.058  -0.023 -12.382  -0.085  -0.078   0.056  -0.023 -12.698
 -0.204  -0.006  -0.085 -12.094   0.007  -0.198  -0.005  -0.082
 -0.009   0.056  -0.078   0.007 -12.404  -0.009   0.054  -0.075
  0.015   0.042  -0.008   0.009  -0.039   0.015   0.042  -0.007
  0.030   0.080  -0.015   0.018  -0.074   0.029   0.079  -0.015
 -0.002  -0.014  -0.008  -0.000  -0.010  -0.002  -0.014  -0.008
 -0.000   0.004  -0.016  -0.001  -0.001  -0.000   0.004  -0.016
  0.009  -0.000   0.002  -0.015  -0.002   0.009  -0.000   0.002
 -0.002  -0.011  -0.010  -0.001  -0.009  -0.002  -0.011  -0.009
 -0.001   0.001  -0.012  -0.000  -0.002  -0.001   0.001  -0.012
  0.009  -0.001   0.002  -0.015  -0.002   0.009  -0.001   0.002
 pseudopotential strength for first ion, spin component:           2
 -9.546  -0.020  -0.029   0.076   0.015  -9.979  -0.020  -0.029
 -0.020  -9.547  -0.069  -0.029   0.085  -0.020  -9.979  -0.067
 -0.029  -0.069  -9.482   0.072  -0.122  -0.029  -0.067  -9.916
  0.076  -0.029   0.072  -9.613  -0.034   0.075  -0.028   0.070
  0.015   0.085  -0.122  -0.034  -9.463   0.015   0.084  -0.119
 -9.979  -0.020  -0.029   0.075   0.015 -10.373  -0.019  -0.028
 -0.020  -9.979  -0.067  -0.028   0.084  -0.019 -10.372  -0.066
 -0.029  -0.067  -9.916   0.070  -0.119  -0.028  -0.066 -10.310
  0.075  -0.028   0.070 -10.045  -0.033   0.073  -0.027   0.069
  0.015   0.084  -0.119  -0.033  -9.898   0.014   0.082  -0.116
 -0.002  -0.004   0.006   0.001  -0.006  -0.003  -0.004   0.006
 -0.005  -0.009   0.012   0.001  -0.009  -0.005  -0.010   0.012
 -0.005  -0.033  -0.001   0.003  -0.018  -0.005  -0.032  -0.001
  0.003   0.029  -0.042  -0.006   0.006   0.003   0.028  -0.041
  0.012   0.003   0.000  -0.021  -0.001   0.012   0.003   0.000
 -0.006  -0.037   0.000   0.003  -0.019  -0.006  -0.036  -0.000
  0.003   0.033  -0.047  -0.006   0.007   0.003   0.032  -0.046
  0.014   0.003   0.000  -0.023  -0.001   0.013   0.003   0.000
 total augmentation occupancy for first ion, spin component:           1
  7.502  -0.433  -1.304   1.753   1.690  -5.620   0.406   1.388  -1.900  -1.708  -0.488   0.018  -0.122   0.147  -0.069   0.003
 -0.433   6.068  -1.492  -0.710   0.102   0.409  -4.365   1.614   0.722  -0.185  -0.088   0.008  -0.264   0.547   0.110  -0.002
 -1.304  -1.492   5.316  -0.186  -0.786   1.393   1.612  -3.593   0.067   0.852   0.186   0.010   0.321  -0.451  -0.037  -0.024
  1.753  -0.710  -0.186   4.733   0.762  -1.898   0.726   0.074  -2.696  -0.737  -0.231   0.016   0.111  -0.050   0.154  -0.008
  1.690   0.102  -0.786   0.762   4.544  -1.707  -0.183   0.853  -0.743  -2.763  -0.094  -0.033  -0.074   0.217   0.074  -0.008
 -5.620   0.409   1.393  -1.898  -1.707   5.100  -0.391  -1.420   1.866   1.727   0.481  -0.042   0.113  -0.146   0.048  -0.008
  0.406  -4.365   1.612   0.726  -0.183  -0.391   3.884  -1.715  -0.737   0.243   0.047   0.005   0.292  -0.572  -0.112  -0.021
  1.388   1.614  -3.593   0.074   0.853  -1.420  -1.715   3.109  -0.067  -0.904  -0.178   0.002  -0.324   0.483   0.031   0.030
 -1.900   0.722   0.067  -2.696  -0.743   1.866  -0.737  -0.067   2.198   0.752   0.228  -0.025  -0.100   0.064  -0.117   0.012
 -1.708  -0.185   0.852  -0.737  -2.763   1.727   0.243  -0.904   0.752   2.198   0.127   0.003   0.088  -0.219  -0.072  -0.003
 -0.488  -0.088   0.186  -0.231  -0.094   0.481   0.047  -0.178   0.228   0.127   1.861  -0.280  -0.097   0.166   0.020   0.019
  0.018   0.008   0.010   0.016  -0.033  -0.042   0.005   0.002  -0.025   0.003  -0.280   0.053   0.019  -0.032  -0.004  -0.003
 -0.122  -0.264   0.321   0.111  -0.074   0.113   0.292  -0.324  -0.100   0.088  -0.097   0.019   0.238   0.004   0.039  -0.028
  0.147   0.547  -0.451  -0.050   0.217  -0.146  -0.572   0.483   0.064  -0.219   0.166  -0.032   0.004   0.223   0.018  -0.001
 -0.069   0.110  -0.037   0.154   0.074   0.048  -0.112   0.031  -0.117  -0.072   0.020  -0.004   0.039   0.018   0.265  -0.006
  0.003  -0.002  -0.024  -0.008  -0.008  -0.008  -0.021   0.030   0.012  -0.003   0.019  -0.003  -0.028  -0.001  -0.006   0.004
 -0.004  -0.023   0.004   0.002  -0.010   0.008   0.049  -0.035  -0.006   0.018  -0.033   0.006  -0.001  -0.026  -0.003  -0.001
  0.013  -0.007   0.001  -0.024  -0.006  -0.006   0.011  -0.001   0.013   0.007  -0.004   0.001  -0.006  -0.003  -0.033   0.001
 total augmentation occupancy for first ion, spin component:           2
  5.527  -0.455  -0.883   1.645   1.121  -3.378   0.349   0.632  -1.104  -0.861  -0.135  -0.053  -0.035   0.078  -0.011  -0.008
 -0.455   4.595  -0.726  -0.478  -0.112   0.348  -2.510   0.518   0.357   0.104  -0.127   0.019  -0.082   0.182   0.035  -0.033
 -0.883  -0.726   3.967   0.077  -0.364   0.630   0.522  -2.068   0.047   0.265   0.085   0.030   0.124  -0.147  -0.010   0.009
  1.645  -0.478   0.077   3.245   0.496  -1.104   0.355   0.043  -1.780  -0.409  -0.057  -0.019   0.005  -0.020   0.036   0.003
  1.121  -0.112  -0.364   0.496   3.750  -0.864   0.100   0.267  -0.407  -1.889   0.032  -0.061  -0.027   0.080   0.023  -0.017
 -3.378   0.348   0.630  -1.104  -0.864   1.991  -0.254  -0.435   0.770   0.619   0.074   0.045   0.028  -0.051   0.008   0.006
  0.349  -2.510   0.522   0.355   0.100  -0.254   1.303  -0.329  -0.251  -0.084   0.072  -0.006   0.045  -0.101  -0.018   0.022
  0.632   0.518  -2.068   0.043   0.267  -0.435  -0.329   1.018  -0.059  -0.184  -0.050  -0.023  -0.069   0.083   0.009  -0.009
 -1.104   0.357   0.047  -1.780  -0.407   0.770  -0.251  -0.059   0.865   0.291   0.030   0.018  -0.005   0.003  -0.026  -0.003
 -0.861   0.104   0.265  -0.409  -1.889   0.619  -0.084  -0.184   0.291   0.913  -0.014   0.035   0.013  -0.044  -0.012   0.010
 -0.135  -0.127   0.085  -0.057   0.032   0.074   0.072  -0.050   0.030  -0.014  -0.183   0.092   0.015  -0.026  -0.003  -0.001
 -0.053   0.019   0.030  -0.019  -0.061   0.045  -0.006  -0.023   0.018   0.035   0.092  -0.020  -0.003   0.005   0.001   0.001
 -0.035  -0.082   0.124   0.005  -0.027   0.028   0.045  -0.069  -0.005   0.013   0.015  -0.003   0.004  -0.010  -0.002   0.006
  0.078   0.182  -0.147  -0.020   0.080  -0.051  -0.101   0.083   0.003  -0.044  -0.026   0.005  -0.010   0.016   0.002  -0.001
 -0.011   0.035  -0.010   0.036   0.023   0.008  -0.018   0.009  -0.026  -0.012  -0.003   0.001  -0.002   0.002  -0.003   0.000
 -0.008  -0.033   0.009   0.003  -0.017   0.006   0.022  -0.009  -0.003   0.010  -0.001   0.001   0.006  -0.001   0.000  -0.001
  0.009   0.038  -0.045  -0.006   0.011  -0.008  -0.028   0.031   0.004  -0.009   0.002  -0.002  -0.001   0.006   0.000  -0.000
  0.005   0.004  -0.004  -0.007   0.001  -0.003  -0.004   0.002   0.003  -0.001   0.000  -0.000   0.001   0.000   0.006  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.329   0.416   6.050   6.795
  2        0.329   0.416   6.050   6.795
  3        0.329   0.416   6.050   6.795
  4        0.329   0.416   6.050   6.795
  5        0.329   0.416   6.050   6.795
  6        0.329   0.416   6.050   6.795
  7        0.633   0.048   0.000   0.681
  8        0.633   0.048   0.000   0.681
  9        0.633   0.048   0.000   0.681
 10        0.632   0.048   0.000   0.681
 11        0.633   0.048   0.000   0.681
 12        0.632   0.048   0.000   0.680
 13        0.633   0.048   0.000   0.681
 14        0.633   0.048   0.000   0.681
 15        0.633   0.048   0.000   0.681
 16        0.633   0.048   0.000   0.681
 17        0.633   0.048   0.000   0.681
 18        0.633   0.048   0.000   0.681
 19        0.867   1.795   0.000   2.661
 20        0.867   1.795   0.000   2.661
 21        0.867   1.795   0.000   2.661
 22        0.867   1.795   0.000   2.661
 23        0.867   1.795   0.000   2.661
 24        0.867   1.795   0.000   2.661
 25        0.867   1.795   0.000   2.661
 26        0.867   1.795   0.000   2.661
 27        0.867   1.795   0.000   2.661
 28        0.867   1.795   0.000   2.661
 29        0.867   1.795   0.000   2.661
 30        0.867   1.795   0.000   2.661
 31        0.863   1.800   0.000   2.663
 32        0.863   1.800   0.000   2.663
 33        0.863   1.800   0.000   2.663
 34        0.863   1.800   0.000   2.663
 35        0.863   1.800   0.000   2.663
 36        0.863   1.800   0.000   2.663
 37        0.863   1.800   0.000   2.663
 38        0.863   1.800   0.000   2.663
 39        0.863   1.800   0.000   2.663
 40        0.863   1.800   0.000   2.663
 41        0.863   1.800   0.000   2.663
 42        0.863   1.800   0.000   2.663
 43        0.852   1.740   0.000   2.591
 44        0.852   1.740   0.000   2.592
 45        0.852   1.739   0.000   2.591
 46        0.852   1.739   0.000   2.591
 47        0.852   1.739   0.000   2.591
 48        0.852   1.740   0.000   2.591
 49        0.852   1.739   0.000   2.591
 50        0.852   1.739   0.000   2.591
 51        0.852   1.740   0.000   2.591
 52        0.852   1.740   0.000   2.591
 53        0.852   1.740   0.000   2.592
 54        0.852   1.740   0.000   2.592
 55        1.248   2.610   0.000   3.858
 56        1.248   2.610   0.000   3.858
 57        1.248   2.610   0.000   3.858
 58        1.248   2.610   0.000   3.858
 59        1.248   2.610   0.000   3.858
 60        1.248   2.610   0.000   3.858
 61        1.248   2.610   0.000   3.858
 62        1.248   2.610   0.000   3.858
 63        1.248   2.610   0.000   3.858
 64        1.248   2.610   0.000   3.858
 65        1.248   2.610   0.000   3.858
 66        1.248   2.610   0.000   3.858
 67        1.256   2.574   0.000   3.830
 68        1.256   2.574   0.000   3.830
 69        1.256   2.574   0.000   3.830
 70        1.256   2.574   0.000   3.830
 71        1.256   2.574   0.000   3.830
 72        1.256   2.574   0.000   3.830
 73        1.598   3.534   0.000   5.131
 74        1.598   3.534   0.000   5.131
 75        1.598   3.534   0.000   5.131
 76        1.598   3.534   0.000   5.131
 77        1.598   3.534   0.000   5.131
 78        1.598   3.534   0.000   5.131
 79        1.560   3.585   0.000   5.146
 80        1.560   3.586   0.000   5.146
 81        1.560   3.585   0.000   5.146
 82        1.560   3.585   0.000   5.146
 83        1.560   3.585   0.000   5.146
 84        1.560   3.586   0.000   5.146
------------------------------------------------
tot       82.002 156.563  36.299 274.864
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.022   0.039   3.431   3.492
  2        0.022   0.039   3.431   3.492
  3        0.022   0.039   3.431   3.492
  4        0.022   0.039   3.431   3.492
  5        0.022   0.039   3.431   3.492
  6        0.022   0.039   3.431   3.492
  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   0.009   0.000   0.011
 20        0.002   0.009   0.000   0.011
 21        0.002   0.009   0.000   0.011
 22        0.002   0.009   0.000   0.011
 23        0.002   0.009   0.000   0.011
 24        0.002   0.009   0.000   0.011
 25        0.002   0.009   0.000   0.011
 26        0.002   0.009   0.000   0.011
 27        0.002   0.009   0.000   0.011
 28        0.002   0.009   0.000   0.011
 29        0.002   0.009   0.000   0.011
 30        0.002   0.009   0.000   0.011
 31        0.000   0.001   0.000   0.002
 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   0.001   0.000   0.002
 37        0.000   0.001   0.000   0.002
 38        0.000   0.001   0.000   0.002
 39        0.000   0.001   0.000   0.002
 40        0.000   0.001   0.000   0.002
 41        0.000   0.001   0.000   0.002
 42        0.000   0.001   0.000   0.002
 43        0.000   0.003   0.000   0.003
 44        0.000   0.003   0.000   0.003
 45        0.000   0.003   0.000   0.003
 46        0.000   0.003   0.000   0.003
 47        0.000   0.003   0.000   0.003
 48        0.000   0.003   0.000   0.003
 49        0.000   0.003   0.000   0.003
 50        0.000   0.003   0.000   0.003
 51        0.000   0.003   0.000   0.003
 52        0.000   0.003   0.000   0.003
 53        0.000   0.003   0.000   0.003
 54        0.000   0.003   0.000   0.003
 55        0.009   0.023   0.000   0.032
 56        0.009   0.023   0.000   0.032
 57        0.009   0.023   0.000   0.032
 58        0.009   0.023   0.000   0.032
 59        0.009   0.023   0.000   0.032
 60        0.009   0.023   0.000   0.032
 61        0.009   0.023   0.000   0.032
 62        0.009   0.023   0.000   0.032
 63        0.009   0.023   0.000   0.032
 64        0.009   0.023   0.000   0.032
 65        0.009   0.023   0.000   0.032
 66        0.009   0.023   0.000   0.032
 67        0.015   0.029   0.000   0.044
 68        0.015   0.029   0.000   0.044
 69        0.015   0.029   0.000   0.044
 70        0.015   0.029   0.000   0.044
 71        0.015   0.029   0.000   0.044
 72        0.015   0.029   0.000   0.044
 73        0.008   0.134   0.000   0.143
 74        0.008   0.134   0.000   0.143
 75        0.008   0.134   0.000   0.143
 76        0.008   0.134   0.000   0.143
 77        0.008   0.134   0.000   0.143
 78        0.008   0.134   0.000   0.143
 79        0.000   0.006   0.000   0.006
 80        0.000   0.006   0.000   0.006
 81        0.000   0.006   0.000   0.006
 82        0.000   0.006   0.000   0.006
 83        0.000   0.006   0.000   0.006
 84        0.000   0.006   0.000   0.006
------------------------------------------------
tot        0.411   1.685  20.585  22.681
 
    FORLOC:  cpu time    0.0739: real time    0.0739
    FORNL :  cpu time    8.6885: real time    8.6927
    STRESS:  cpu time   11.7020: real time   11.7077
    FORCOR:  cpu time    0.5932: real time    0.5940
    OFIELD:  cpu time    0.0017: real time    0.0032

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

         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)   -6.29321

 E6    (eV) :    -4.2175
 E8    (eV) :    -2.0758
 % E8        : 32.98
    FORVDW:  cpu time    0.3330: real time    0.5339

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   205.14265   205.14265   205.14265
  Ewald   45834.27247 -2552.80235 -1856.97868     0.79638     5.67201 -5825.10725
  Hartree 49557.31091  3890.13040  4547.33138     0.33126     4.91690 -5497.85889
  E(xc)   -1537.82532 -1542.89530 -1542.81507    -0.00081    -0.00546    -0.60949
  Local  ************ -6053.70375 -7405.65418    -1.09744   -10.59839 11314.29220
  n-local  -197.50269  -174.31129  -174.62977     0.00573    -0.01873     2.79957
  augment   173.18952   162.01863   162.13767     0.01085     0.03604    -1.34598
  Kinetic  6005.46861  6068.93570  6068.03181    -0.04126    -0.01503     7.60334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.60495    -2.53004    -2.56028     0.00044     0.00010     0.24994
  -------------------------------------------------------------------------------------
  Total      -0.21394    -0.01535     0.00555     0.00515    -0.01255     0.02344
  in kB      -0.09476    -0.00680     0.00246     0.00228    -0.00556     0.01038
  external pressure =       -0.03 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
     8.057582744 -0.000166470 -0.970026550     0.124090621  0.025450134 -0.000137927
    -4.041578998 19.646789953-10.937711914     0.000000899  0.050898378 -0.000001271
     0.025277274  0.000569983 22.846647123     0.005269089  0.025447896  0.043763634

  length of vectors
     8.115761900 22.846537115 22.846661113     0.126673638  0.050898378  0.050898078


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.452E+02 -.218E+03 0.376E+03   -.449E+02 0.217E+03 -.373E+03   -.385E+00 0.186E+01 -.320E+01
   -.452E+02 0.219E+03 -.376E+03   0.449E+02 -.217E+03 0.373E+03   0.385E+00 -.186E+01 0.320E+01
   -.451E+02 -.219E+03 -.376E+03   0.448E+02 0.217E+03 0.373E+03   0.382E+00 0.187E+01 0.320E+01
   0.451E+02 0.219E+03 0.376E+03   -.448E+02 -.217E+03 -.373E+03   -.382E+00 -.187E+01 -.320E+01
   -.650E-01 0.437E+03 0.196E+00   0.621E-01 -.434E+03 -.187E+00   0.161E-02 -.372E+01 -.682E-02
   0.840E-01 -.437E+03 -.215E+00   -.813E-01 0.434E+03 0.207E+00   -.219E-02 0.372E+01 0.706E-02
   0.721E+02 -.331E+02 0.533E+02   -.778E+02 0.333E+02 -.550E+02   0.567E+01 -.109E+00 0.169E+01
   -.721E+02 0.331E+02 -.533E+02   0.778E+02 -.333E+02 0.550E+02   -.567E+01 0.108E+00 -.169E+01
   0.576E+02 -.367E+02 -.668E+02   -.629E+02 0.386E+02 0.687E+02   0.523E+01 -.198E+01 -.191E+01
   -.576E+02 0.367E+02 0.668E+02   0.629E+02 -.386E+02 -.687E+02   -.523E+01 0.198E+01 0.191E+01
   0.645E+02 0.698E+02 -.980E+01   -.697E+02 -.719E+02 0.115E+02   0.525E+01 0.209E+01 -.172E+01
   -.645E+02 -.698E+02 0.980E+01   0.697E+02 0.719E+02 -.115E+02   -.525E+01 -.209E+01 0.172E+01
   -.645E+02 0.698E+02 0.982E+01   0.697E+02 -.719E+02 -.115E+02   -.525E+01 0.209E+01 0.172E+01
   0.645E+02 -.698E+02 -.982E+01   -.697E+02 0.719E+02 0.115E+02   0.525E+01 -.209E+01 -.172E+01
   -.721E+02 -.331E+02 -.532E+02   0.777E+02 0.333E+02 0.549E+02   -.566E+01 -.112E+00 -.169E+01
   0.721E+02 0.331E+02 0.532E+02   -.777E+02 -.333E+02 -.549E+02   0.566E+01 0.113E+00 0.169E+01
   -.576E+02 -.367E+02 0.668E+02   0.629E+02 0.387E+02 -.687E+02   -.523E+01 -.198E+01 0.191E+01
   0.576E+02 0.367E+02 -.668E+02   -.629E+02 -.387E+02 0.687E+02   0.523E+01 0.198E+01 -.191E+01
   -.746E+02 0.199E+03 -.657E+02   0.739E+02 -.203E+03 0.654E+02   0.649E+00 0.377E+01 0.337E+00
   0.746E+02 -.199E+03 0.657E+02   -.740E+02 0.203E+03 -.653E+02   -.651E+00 -.377E+01 -.339E+00
   0.408E+02 0.354E+02 -.216E+03   -.398E+02 -.376E+02 0.219E+03   -.971E+00 0.225E+01 -.296E+01
   -.408E+02 -.354E+02 0.216E+03   0.398E+02 0.376E+02 -.219E+03   0.970E+00 -.225E+01 0.296E+01
   0.819E+02 0.164E+03 0.126E+03   -.817E+02 -.165E+03 -.130E+03   -.208E+00 0.153E+01 0.352E+01
   -.819E+02 -.164E+03 -.126E+03   0.817E+02 0.165E+03 0.130E+03   0.206E+00 -.153E+01 -.352E+01
   -.820E+02 0.164E+03 -.126E+03   0.818E+02 -.165E+03 0.130E+03   0.189E+00 0.152E+01 -.353E+01
   0.820E+02 -.164E+03 0.126E+03   -.817E+02 0.165E+03 -.130E+03   -.187E+00 -.152E+01 0.352E+01
   0.746E+02 0.199E+03 0.657E+02   -.739E+02 -.203E+03 -.654E+02   -.668E+00 0.377E+01 -.334E+00
   -.746E+02 -.199E+03 -.657E+02   0.739E+02 0.203E+03 0.654E+02   0.669E+00 -.377E+01 0.335E+00
   -.408E+02 0.353E+02 0.216E+03   0.398E+02 -.375E+02 -.219E+03   0.964E+00 0.224E+01 0.296E+01
   0.407E+02 -.352E+02 -.216E+03   -.398E+02 0.375E+02 0.219E+03   -.963E+00 -.224E+01 -.297E+01
   -.163E+03 0.103E+03 -.121E+03   0.166E+03 -.103E+03 0.122E+03   -.317E+01 -.107E+00 -.105E+01
   0.163E+03 -.103E+03 0.121E+03   -.166E+03 0.103E+03 -.122E+03   0.318E+01 0.109E+00 0.105E+01
   0.127E+03 -.695E+02 -.176E+03   -.130E+03 0.708E+02 0.177E+03   0.293E+01 -.128E+01 -.971E+00
   -.127E+03 0.694E+02 0.176E+03   0.130E+03 -.707E+02 -.177E+03   -.293E+01 0.128E+01 0.970E+00
   0.149E+03 0.173E+03 0.192E+01   -.152E+03 -.174E+03 -.746E+00   0.292E+01 0.116E+01 -.116E+01
   -.149E+03 -.173E+03 -.191E+01   0.152E+03 0.174E+03 0.740E+00   -.291E+01 -.116E+01 0.116E+01
   -.149E+03 0.173E+03 -.184E+01   0.152E+03 -.174E+03 0.669E+00   -.291E+01 0.117E+01 0.116E+01
   0.149E+03 -.173E+03 0.184E+01   -.152E+03 0.174E+03 -.671E+00   0.291E+01 -.117E+01 -.116E+01
   -.163E+03 -.103E+03 -.121E+03   0.166E+03 0.103E+03 0.122E+03   -.318E+01 0.117E+00 -.104E+01
   0.163E+03 0.103E+03 0.121E+03   -.166E+03 -.103E+03 -.122E+03   0.318E+01 -.118E+00 0.104E+01
   -.127E+03 -.696E+02 0.176E+03   0.130E+03 0.709E+02 -.177E+03   -.293E+01 -.128E+01 0.976E+00
   0.127E+03 0.696E+02 -.176E+03   -.130E+03 -.709E+02 0.177E+03   0.293E+01 0.128E+01 -.973E+00
   -.523E+02 0.148E+02 -.443E+02   0.502E+02 -.799E+01 0.437E+02   0.216E+01 -.684E+01 0.664E+00
   0.524E+02 -.147E+02 0.443E+02   -.502E+02 0.795E+01 -.437E+02   -.216E+01 0.684E+01 -.665E+00
   0.417E+02 -.362E+02 -.433E+02   -.404E+02 0.388E+02 0.367E+02   -.129E+01 -.263E+01 0.658E+01
   -.417E+02 0.362E+02 0.433E+02   0.404E+02 -.388E+02 -.368E+02   0.129E+01 0.263E+01 -.658E+01
   0.450E+02 0.508E+02 -.178E+02   -.423E+02 -.466E+02 0.229E+02   -.270E+01 -.421E+01 -.518E+01
   -.450E+02 -.508E+02 0.178E+02   0.423E+02 0.466E+02 -.229E+02   0.270E+01 0.421E+01 0.518E+01
   -.448E+02 0.510E+02 0.178E+02   0.421E+02 -.468E+02 -.230E+02   0.271E+01 -.420E+01 0.518E+01
   0.448E+02 -.510E+02 -.178E+02   -.421E+02 0.468E+02 0.230E+02   -.270E+01 0.420E+01 -.518E+01
   -.524E+02 -.148E+02 -.442E+02   0.503E+02 0.797E+01 0.435E+02   0.216E+01 0.684E+01 0.664E+00
   0.524E+02 0.148E+02 0.442E+02   -.503E+02 -.797E+01 -.435E+02   -.216E+01 -.684E+01 -.664E+00
   -.418E+02 -.361E+02 0.432E+02   0.405E+02 0.388E+02 -.367E+02   0.129E+01 -.263E+01 -.658E+01
   0.418E+02 0.362E+02 -.432E+02   -.405E+02 -.388E+02 0.367E+02   -.129E+01 0.263E+01 0.658E+01
   0.164E+03 -.186E+03 0.166E+03   -.189E+03 0.179E+03 -.174E+03   0.254E+02 0.655E+01 0.893E+01
   -.164E+03 0.186E+03 -.166E+03   0.189E+03 -.179E+03 0.174E+03   -.254E+02 -.655E+01 -.893E+01
   0.112E+03 -.662E+02 -.268E+03   -.136E+03 0.797E+02 0.272E+03   0.239E+02 -.136E+02 -.316E+01
   -.112E+03 0.662E+02 0.268E+03   0.136E+03 -.797E+02 -.272E+03   -.239E+02 0.136E+02 0.316E+01
   0.151E+03 0.252E+03 0.514E+02   -.173E+03 -.259E+03 -.371E+02   0.226E+02 0.703E+01 -.144E+02
   -.151E+03 -.252E+03 -.515E+02   0.173E+03 0.259E+03 0.371E+02   -.226E+02 -.703E+01 0.144E+02
   -.151E+03 0.252E+03 -.516E+02   0.173E+03 -.259E+03 0.372E+02   -.226E+02 0.703E+01 0.144E+02
   0.151E+03 -.252E+03 0.516E+02   -.173E+03 0.259E+03 -.372E+02   0.226E+02 -.702E+01 -.144E+02
   -.164E+03 -.186E+03 -.165E+03   0.190E+03 0.179E+03 0.174E+03   -.254E+02 0.655E+01 -.893E+01
   0.164E+03 0.186E+03 0.165E+03   -.190E+03 -.179E+03 -.174E+03   0.254E+02 -.655E+01 0.893E+01
   -.112E+03 -.664E+02 0.268E+03   0.136E+03 0.799E+02 -.271E+03   -.239E+02 -.136E+02 0.315E+01
   0.112E+03 0.664E+02 -.268E+03   -.136E+03 -.799E+02 0.272E+03   0.239E+02 0.136E+02 -.315E+01
   -.701E-01 -.798E+01 -.296E-01   0.668E-01 -.197E+02 0.371E-01   0.241E-02 0.277E+02 -.819E-02
   0.713E-01 0.798E+01 0.161E-01   -.692E-01 0.197E+02 -.230E-01   -.184E-02 -.278E+02 0.722E-02
   -.839E+00 0.402E+01 -.691E+01   -.202E+01 0.979E+01 -.168E+02   0.287E+01 -.139E+02 0.239E+02
   0.833E+00 -.404E+01 0.692E+01   0.203E+01 -.977E+01 0.168E+02   -.287E+01 0.139E+02 -.239E+02
   0.890E+00 0.403E+01 0.682E+01   0.197E+01 0.978E+01 0.169E+02   -.288E+01 -.139E+02 -.239E+02
   -.880E+00 -.400E+01 -.682E+01   -.199E+01 -.981E+01 -.169E+02   0.288E+01 0.139E+02 0.239E+02
   0.490E+02 0.237E+03 0.408E+03   -.493E+02 -.239E+03 -.410E+03   0.285E+00 0.135E+01 0.233E+01
   -.490E+02 -.237E+03 -.408E+03   0.493E+02 0.239E+03 0.410E+03   -.285E+00 -.135E+01 -.233E+01
   0.367E-01 -.474E+03 -.210E+00   -.326E-01 0.477E+03 0.211E+00   -.520E-02 -.271E+01 -.107E-02
   -.254E-01 0.474E+03 0.220E+00   0.212E-01 -.477E+03 -.222E+00   0.499E-02 0.271E+01 0.127E-02
   -.491E+02 0.237E+03 -.408E+03   0.494E+02 -.239E+03 0.410E+03   -.280E+00 0.135E+01 -.232E+01
   0.491E+02 -.237E+03 0.408E+03   -.494E+02 0.239E+03 -.410E+03   0.279E+00 -.135E+01 0.232E+01
   -.298E+03 0.656E-01 -.170E+03   0.342E+03 -.762E-01 0.184E+03   -.442E+02 0.708E-02 -.139E+02
   0.298E+03 -.764E-01 0.170E+03   -.342E+03 0.873E-01 -.184E+03   0.442E+02 -.511E-02 0.139E+02
   0.261E+03 -.177E+03 -.134E+03   -.302E+03 0.194E+03 0.149E+03   0.408E+02 -.165E+02 -.145E+02
   -.261E+03 0.177E+03 0.134E+03   0.302E+03 -.194E+03 -.149E+03   -.408E+02 0.165E+02 0.145E+02
   -.261E+03 -.177E+03 0.135E+03   0.302E+03 0.194E+03 -.149E+03   -.408E+02 -.165E+02 0.145E+02
   0.261E+03 0.177E+03 -.135E+03   -.302E+03 -.194E+03 0.149E+03   0.408E+02 0.165E+02 -.145E+02
 -----------------------------------------------------------------------------------------------
   -.104E-01 -.663E-04 0.647E-02   -.171E-12 -.909E-12 -.256E-12   0.102E-01 0.918E-04 -.653E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25392      3.80439      4.39644         0.000620     -0.004363      0.006931
      0.78736     15.84277      6.54249        -0.000363      0.004957     -0.007555
      0.78766      3.80492      6.54134         0.001204     -0.003957     -0.003744
      3.25360     15.84229      4.39757        -0.000475      0.003037      0.003605
      6.04903      2.21516      4.98353        -0.001663      0.004949      0.001885
     -2.00772     17.43202      5.95538         0.001028     -0.004782     -0.001053
      3.63996      7.49093      4.21497        -0.009391      0.012396     -0.018820
      0.40143     12.15625      6.72388         0.004820     -0.012764      0.017309
      1.57862      2.07688      9.72942         0.003300      0.008177      0.017146
      2.46267     17.57036      1.20956        -0.004976     -0.007386     -0.016470
      6.07759      0.25649      1.83167         0.001838     -0.016520      0.001636
     -2.03628     19.39072      9.10722        -0.004959      0.015362     -0.000522
      6.02130      0.25627      8.13592         0.000280     -0.019529      0.001564
     -1.98003     19.39097      2.80309         0.000882      0.019210     -0.001887
      0.40141      7.49124      6.72218         0.001959      0.007194      0.015999
      3.63985     12.15591      4.21672        -0.001925     -0.006771     -0.016090
      2.46230      2.07730      1.20853         0.002236      0.009829     -0.021038
      1.57893     17.56993      9.73036        -0.003039     -0.010377      0.020896
     -1.33252     13.37890      6.17830        -0.002788      0.001524      0.001171
      5.37384      6.26825      4.76060        -0.001625     -0.000978     -0.003391
      3.05253      2.03945      8.10854        -0.003431      0.009100      0.001857
      0.98882     17.60775      2.83045        -0.002225     -0.006266      0.000286
     -0.25222      1.51604      3.28361        -0.019472     -0.005113      0.003639
      4.29354     18.13112      7.65532         0.016475      0.003550     -0.003921
      4.29440      1.51604      7.65474         0.000709     -0.003631     -0.008896
     -0.25319     18.13124      3.28432         0.005427      0.001191      0.006184
     -2.68253     13.37888      5.73142        -0.013761      0.002151     -0.000749
      6.72379      6.26819      5.20741         0.018508      0.005823      0.002985
      0.98927      2.03998      2.82951        -0.002965      0.001080     -0.000951
      3.05201     17.60721      8.10949         0.005640     -0.003168     -0.006759
     -0.63791     12.18051      6.40510         0.000353      0.012019      0.002294
      4.67917      7.46661      4.53367         0.007929     -0.008445      0.000746
      2.53665      1.70744      9.37108         0.002816      0.006822     -0.009719
      1.50461     17.93985      1.56796         0.001313     -0.008821      0.007767
      7.04062      0.65057      1.51542         0.009280     -0.001966      0.006791
     -2.99941     18.99661      9.42350        -0.003161      0.003704     -0.009857
      5.05832      0.64996      8.45263        -0.006312      0.004293     -0.010459
     -1.01699     18.99730      2.48639         0.002076     -0.002529      0.010462
     -0.63802      7.46648      6.40345        -0.010082     -0.006925      0.005039
      4.67930     12.18070      4.53540         0.006403      0.003984     -0.006367
      1.50451      1.70780      1.56686         0.000242      0.007394      0.010903
      2.53670     17.93936      9.37198         0.000575     -0.004450     -0.005446
     -1.33061     11.00764      6.17498        -0.001135     -0.008232      0.005048
      5.37194      8.63959      4.76377        -0.003410      0.001262     -0.006398
      3.29507      0.85181     10.14649         0.002133     -0.003287      0.004160
      0.74622     18.79541      0.79253        -0.004538      0.006003     -0.007070
      7.55620      0.33276      0.27372        -0.000783     -0.007108     -0.001527
     -3.51495     19.31445     10.66514        -0.001832      0.007013      0.004414
      4.54266      0.33247      9.69433        -0.000247     -0.001716      0.005205
     -0.50145     19.31476      1.24465         0.004458      0.000675     -0.006392
     -1.33069      8.63967      6.17416         0.004838      0.003446      0.006459
      5.37189     11.00749      4.76459         0.001562     -0.003521     -0.004604
      0.74626      0.85181      0.79180        -0.003524      0.001005     -0.006945
      3.29495     18.79539     10.14710         0.005113     -0.001434      0.003821
      4.99138      4.96091      4.63272         0.003210     -0.001266     -0.000859
     -0.95015     14.68625      6.30617         0.000004      0.001042      0.002017
      2.56563      2.84272      7.11372        -0.002723      0.003347     -0.000278
      1.47573     16.80448      3.82523        -0.001112     -0.001365      0.000889
      7.58868      2.01991      3.56692         0.003501      0.000258     -0.000286
     -3.54743     17.62721      7.37200        -0.000074      0.001624      0.000216
      4.51059      2.02014      6.40131         0.003601     -0.000624     -0.005504
     -0.46939     17.62712      4.53771        -0.000025     -0.000235      0.003571
     -0.95091      4.96119      6.30530        -0.003513     -0.003147      0.000145
      4.99224     14.68598      4.63362         0.000986      0.001433     -0.001052
      1.47596      2.84310      3.82433         0.001051      0.004105      0.002299
      2.56541     16.80410      7.11457        -0.004696     -0.005697     -0.001050
      6.04908      4.22046      4.98412        -0.000922      0.008500     -0.000672
     -2.00780     15.42673      5.95481         0.000226     -0.010904      0.000334
      3.46146      2.80173      6.12071         0.001995     -0.007616      0.012378
      0.57981     16.84554      4.81820        -0.001329      0.005048     -0.008527
      0.58016      2.80174      4.81743        -0.000773     -0.004491     -0.008756
      3.46116     16.84540      6.12146        -0.000201      0.005333      0.011195
      4.46595      2.11458      3.15236         0.003448      0.010709      0.019041
     -0.42475     17.53260      7.78660        -0.003044     -0.010968     -0.019116
      2.02124      5.59349      5.46963        -0.000953     -0.021793      0.000441
      2.02006     14.05364      5.46921         0.000743      0.022184     -0.000315
     -0.42529      2.11587      7.78510        -0.002314      0.010276     -0.017649
     -3.59093     17.53144      4.12381         0.002038     -0.010291      0.017648
     -0.65596      9.82360      6.38639         0.006848     -0.003505      0.015077
      4.69731      9.82353      4.55232        -0.009038      0.005768     -0.015719
      2.79456      0.51132     11.38564         0.002089      0.014789      0.008501
      1.24673     19.13589     -0.44673        -0.003716     -0.015734     -0.004932
      1.24628      0.51146     -0.44741         0.004293      0.009968     -0.016025
      2.79496     19.13580     11.38623        -0.005535     -0.009858      0.017420
 -----------------------------------------------------------------------------------
    total drift:                               -0.000143      0.000026     -0.000057


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -623.30233542 eV

  energy  without entropy=     -623.30233542  energy(sigma->0) =     -623.30233542
 


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


    POTLOK:  cpu time    0.6317: real time    0.6321


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


 stress matrix after NEB project (eV)
     -0.21394      0.00515      0.02344
      0.00515     -0.01535     -0.01255
      0.02344     -0.01255      0.00555
  FORCES: max atom, RMS     0.024414    0.013341
  FORCE total and by dimension    0.122268    0.022184
  Stress total and by dimension    0.217951    0.213937
 writing wavefunctions
     LOOP+:  cpu time   89.1552: real time   89.6842
    4ORBIT:  cpu time    0.0001: real time    0.0003
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.329   0.416   6.050   6.795
  2        0.329   0.416   6.050   6.795
  3        0.329   0.416   6.050   6.795
  4        0.329   0.416   6.050   6.795
  5        0.329   0.416   6.050   6.795
  6        0.329   0.416   6.050   6.795
  7        0.633   0.048   0.000   0.681
  8        0.633   0.048   0.000   0.681
  9        0.633   0.048   0.000   0.681
 10        0.632   0.048   0.000   0.681
 11        0.633   0.048   0.000   0.681
 12        0.632   0.048   0.000   0.680
 13        0.633   0.048   0.000   0.681
 14        0.633   0.048   0.000   0.681
 15        0.633   0.048   0.000   0.681
 16        0.633   0.048   0.000   0.681
 17        0.633   0.048   0.000   0.681
 18        0.633   0.048   0.000   0.681
 19        0.867   1.795   0.000   2.661
 20        0.867   1.795   0.000   2.661
 21        0.867   1.795   0.000   2.661
 22        0.867   1.795   0.000   2.661
 23        0.867   1.795   0.000   2.661
 24        0.867   1.795   0.000   2.661
 25        0.867   1.795   0.000   2.661
 26        0.867   1.795   0.000   2.661
 27        0.867   1.795   0.000   2.661
 28        0.867   1.795   0.000   2.661
 29        0.867   1.795   0.000   2.661
 30        0.867   1.795   0.000   2.661
 31        0.863   1.800   0.000   2.663
 32        0.863   1.800   0.000   2.663
 33        0.863   1.800   0.000   2.663
 34        0.863   1.800   0.000   2.663
 35        0.863   1.800   0.000   2.663
 36        0.863   1.800   0.000   2.663
 37        0.863   1.800   0.000   2.663
 38        0.863   1.800   0.000   2.663
 39        0.863   1.800   0.000   2.663
 40        0.863   1.800   0.000   2.663
 41        0.863   1.800   0.000   2.663
 42        0.863   1.800   0.000   2.663
 43        0.852   1.740   0.000   2.591
 44        0.852   1.740   0.000   2.592
 45        0.852   1.739   0.000   2.591
 46        0.852   1.739   0.000   2.591
 47        0.852   1.739   0.000   2.591
 48        0.852   1.740   0.000   2.591
 49        0.852   1.739   0.000   2.591
 50        0.852   1.739   0.000   2.591
 51        0.852   1.740   0.000   2.591
 52        0.852   1.740   0.000   2.591
 53        0.852   1.740   0.000   2.592
 54        0.852   1.740   0.000   2.592
 55        1.248   2.610   0.000   3.858
 56        1.248   2.610   0.000   3.858
 57        1.248   2.610   0.000   3.858
 58        1.248   2.610   0.000   3.858
 59        1.248   2.610   0.000   3.858
 60        1.248   2.610   0.000   3.858
 61        1.248   2.610   0.000   3.858
 62        1.248   2.610   0.000   3.858
 63        1.248   2.610   0.000   3.858
 64        1.248   2.610   0.000   3.858
 65        1.248   2.610   0.000   3.858
 66        1.248   2.610   0.000   3.858
 67        1.256   2.574   0.000   3.830
 68        1.256   2.574   0.000   3.830
 69        1.256   2.574   0.000   3.830
 70        1.256   2.574   0.000   3.830
 71        1.256   2.574   0.000   3.830
 72        1.256   2.574   0.000   3.830
 73        1.598   3.534   0.000   5.131
 74        1.598   3.534   0.000   5.131
 75        1.598   3.534   0.000   5.131
 76        1.598   3.534   0.000   5.131
 77        1.598   3.534   0.000   5.131
 78        1.598   3.534   0.000   5.131
 79        1.560   3.585   0.000   5.146
 80        1.560   3.586   0.000   5.146
 81        1.560   3.585   0.000   5.146
 82        1.560   3.585   0.000   5.146
 83        1.560   3.585   0.000   5.146
 84        1.560   3.586   0.000   5.146
------------------------------------------------
tot       82.002 156.563  36.299 274.864
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.022   0.039   3.431   3.492
  2        0.022   0.039   3.431   3.492
  3        0.022   0.039   3.431   3.492
  4        0.022   0.039   3.431   3.492
  5        0.022   0.039   3.431   3.492
  6        0.022   0.039   3.431   3.492
  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   0.009   0.000   0.011
 20        0.002   0.009   0.000   0.011
 21        0.002   0.009   0.000   0.011
 22        0.002   0.009   0.000   0.011
 23        0.002   0.009   0.000   0.011
 24        0.002   0.009   0.000   0.011
 25        0.002   0.009   0.000   0.011
 26        0.002   0.009   0.000   0.011
 27        0.002   0.009   0.000   0.011
 28        0.002   0.009   0.000   0.011
 29        0.002   0.009   0.000   0.011
 30        0.002   0.009   0.000   0.011
 31        0.000   0.001   0.000   0.002
 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   0.001   0.000   0.002
 37        0.000   0.001   0.000   0.002
 38        0.000   0.001   0.000   0.002
 39        0.000   0.001   0.000   0.002
 40        0.000   0.001   0.000   0.002
 41        0.000   0.001   0.000   0.002
 42        0.000   0.001   0.000   0.002
 43        0.000   0.003   0.000   0.003
 44        0.000   0.003   0.000   0.003
 45        0.000   0.003   0.000   0.003
 46        0.000   0.003   0.000   0.003
 47        0.000   0.003   0.000   0.003
 48        0.000   0.003   0.000   0.003
 49        0.000   0.003   0.000   0.003
 50        0.000   0.003   0.000   0.003
 51        0.000   0.003   0.000   0.003
 52        0.000   0.003   0.000   0.003
 53        0.000   0.003   0.000   0.003
 54        0.000   0.003   0.000   0.003
 55        0.009   0.023   0.000   0.032
 56        0.009   0.023   0.000   0.032
 57        0.009   0.023   0.000   0.032
 58        0.009   0.023   0.000   0.032
 59        0.009   0.023   0.000   0.032
 60        0.009   0.023   0.000   0.032
 61        0.009   0.023   0.000   0.032
 62        0.009   0.023   0.000   0.032
 63        0.009   0.023   0.000   0.032
 64        0.009   0.023   0.000   0.032
 65        0.009   0.023   0.000   0.032
 66        0.009   0.023   0.000   0.032
 67        0.015   0.029   0.000   0.044
 68        0.015   0.029   0.000   0.044
 69        0.015   0.029   0.000   0.044
 70        0.015   0.029   0.000   0.044
 71        0.015   0.029   0.000   0.044
 72        0.015   0.029   0.000   0.044
 73        0.008   0.134   0.000   0.143
 74        0.008   0.134   0.000   0.143
 75        0.008   0.134   0.000   0.143
 76        0.008   0.134   0.000   0.143
 77        0.008   0.134   0.000   0.143
 78        0.008   0.134   0.000   0.143
 79        0.000   0.006   0.000   0.006
 80        0.000   0.006   0.000   0.006
 81        0.000   0.006   0.000   0.006
 82        0.000   0.006   0.000   0.006
 83        0.000   0.006   0.000   0.006
 84        0.000   0.006   0.000   0.006
------------------------------------------------
tot        0.411   1.685  20.585  22.681
 

 total amount of memory used by VASP on root node   195021. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38415. kBytes
   fftplans  :      13559. kBytes
   grid      :      44755. kBytes
   one-center:        279. kBytes
   wavefun   :      68013. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      170.844
                            User time (sec):      167.713
                          System time (sec):        3.131
                         Elapsed time (sec):      173.405
  
                   Maximum memory used (kb):      333264.
                   Average memory used (kb):           0.
  
                          Minor page faults:       100545
                          Major page faults:            9
                 Voluntary context switches:        27253
