 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.02  10:26:30
 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  0.222  0.218  0.434-  60 1.65  36 2.05  46 2.05  52 2.16  54 2.55  58 2.57
   2  0.793  0.792  0.584-  53 2.03  37 2.14  47 2.14  55 2.38  59 2.38
   3  0.508  0.209  0.289-  48 2.02  38 2.09  44 2.11  54 2.33  56 2.40
   4  0.502  0.793  0.710-  49 2.02  39 2.11  45 2.12  57 2.39  55 2.41
   5  0.787  0.079  0.289-  50 2.02  42 2.10  40 2.11  58 2.33  56 2.40
   6  0.210  0.917  0.710-  51 2.02  43 2.10  41 2.11  57 2.40  59 2.41
   7  0.269  0.083  0.579-  29 1.09
   8  0.725  0.921  0.419-  30 1.09
   9  0.314  0.497  0.580-  31 1.09
  10  0.697  0.497  0.417-  32 1.09
  11  0.313  0.081  0.003-  33 1.09
  12  0.695  0.923  0.003-  34 1.09
  13  0.078  0.295  0.638-  35 1.10
  14  0.844  0.264  0.604-  35 1.10
  15  0.979  0.381  0.726-  35 1.10
  16  0.962  0.251  0.711-  35 1.10
  17  0.430  0.069  0.473-  36 1.38  29 1.40  23 1.44
  18  0.562  0.933  0.525-  37 1.38  30 1.39  24 1.44
  19  0.138  0.592  0.569-  39 1.38  31 1.40  28 1.44
  20  0.874  0.404  0.428-  38 1.38  32 1.40  27 1.44
  21  0.964  0.027  0.097-  40 1.38  34 1.40  25 1.44
  22  0.044  0.978  0.909-  41 1.38  33 1.40  26 1.44
  23  0.558  0.023  0.428-  42 1.37  30 1.40  17 1.44
  24  0.434  0.978  0.570-  43 1.38  29 1.40  18 1.44
  25  0.138  0.071  0.097-  44 1.38  33 1.40  21 1.44
  26  0.870  0.933  0.909-  45 1.38  34 1.40  22 1.44
  27  0.047  0.404  0.473-  46 1.38  31 1.40  20 1.44
  28  0.965  0.591  0.524-  47 1.38  32 1.40  19 1.44
  29  0.365  0.048  0.545-   7 1.09  17 1.40  24 1.40
  30  0.627  0.954  0.453-   8 1.09  18 1.39  23 1.40
  31  0.184  0.498  0.545-   9 1.09  27 1.40  19 1.40
  32  0.829  0.498  0.451-  10 1.09  28 1.40  20 1.40
  33  0.182  0.048  0.003-  11 1.09  22 1.40  25 1.40
  34  0.826  0.956  0.003-  12 1.09  26 1.40  21 1.40
  35  0.966  0.298  0.670-  13 1.10  16 1.10  15 1.10  14 1.10
  36  0.393  0.131  0.429-  48 1.32  17 1.38   1 2.05
  37  0.600  0.869  0.567-  49 1.33  18 1.38   2 2.14
  38  0.774  0.299  0.363-  50 1.33  20 1.38   3 2.09
  39  0.237  0.697  0.635-  51 1.34  19 1.38   4 2.11
  40  0.970  0.068  0.202-  52 1.33  21 1.38   5 2.11
  41  0.038  0.937  0.804-  53 1.33  22 1.38   6 2.11
  42  0.594  0.063  0.363-  48 1.33  23 1.37   5 2.10
  43  0.400  0.938  0.635-  49 1.34  24 1.38   6 2.10
  44  0.238  0.134  0.202-  52 1.33  25 1.38   3 2.11
  45  0.769  0.869  0.804-  53 1.33  26 1.38   4 2.12
  46  0.042  0.298  0.430-  50 1.33  27 1.38   1 2.05
  47  0.968  0.697  0.565-  51 1.33  28 1.38   2 2.14
  48  0.494  0.126  0.367-  36 1.32  42 1.33   3 2.02
  49  0.501  0.875  0.631-  37 1.33  43 1.34   4 2.02
  50  0.878  0.240  0.367-  46 1.33  38 1.33   5 2.02
  51  0.131  0.755  0.630-  47 1.33  39 1.34   6 2.02
  52  0.134  0.131  0.261-  40 1.33  44 1.33   1 2.16
  53  0.874  0.874  0.745-  45 1.33  41 1.33   2 2.03
  54  0.429  0.351  0.407-   3 2.33   1 2.55
  55  0.578  0.653  0.576-   2 2.38   4 2.41
  56  0.576  0.072  0.147-   5 2.40   3 2.40
  57  0.425  0.924  0.851-   4 2.39   6 2.40
  58  0.986  0.059  0.409-   5 2.33   1 2.57
  59  1.000  0.922  0.575-   2 2.38   6 2.41
  60  0.295  0.287  0.565-   1 1.65
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.333333  0.500000  0.000000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.333333  0.000000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.333333  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041093  0.007684  0.013308      2.000000
  0.000000  0.034567  0.019949      1.000000
  0.041093  0.042251  0.033257      2.000000
  0.000000  0.000000  0.039911      1.000000
  0.041093  0.007684  0.053219      2.000000
  0.000000  0.034567  0.059860      1.000000
  0.041093  0.042251  0.073167      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    180
   number of dos      NEDOS =    301   number of ions     NIONS =     60
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 752640
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18436
   dimension x,y,z NGX =    60 NGY =  112 NGZ =  112
   dimension x,y,z NGXF=   120 NGYF=  224 NGZF=  224
   support grid    NGXF=   120 NGYF=  224 NGZF=  224
   ions per type =               6  10  19  18   6   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.30, 12.65, 12.65 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.59, 25.31, 25.31 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    60 NGY =  109 NGZ =  109
 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.  15.08 27.36 27.36*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=  -0.150E-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 =     272.0000    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 =  0.14E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.50       165.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.932889  1.762904 11.840898  0.870281
  Thomas-Fermi vector in A             =   2.059533
 
 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           44
 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 :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     8.111770000  0.000000000  0.000000000     0.123277657  0.023052971  0.039923183
    -2.704898083 14.464664653  0.000000000     0.000000000  0.069133991  0.039897923
    -2.705132155 -7.230002597 12.527943828     0.000000000  0.000000000  0.079821558

  length of vectors
     8.111770000 14.715400000 14.715300000     0.131615655  0.079820755  0.079821558


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     8.111770000  0.000000000  0.000000000     0.123277657  0.023052971  0.039923183
    -2.704898083 14.464664653  0.000000000     0.000000000  0.069133991  0.039897923
    -2.705132155 -7.230002597 12.527943828     0.000000000  0.000000000  0.079821558

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.083
   0.04109255  0.00768432  0.01330773       0.167
   0.00000000  0.03456700  0.01994896       0.083
   0.04109255  0.04225132  0.03325669       0.167
   0.00000000  0.00000000  0.03991078       0.083
   0.04109255  0.00768432  0.05321851       0.167
   0.00000000  0.03456700  0.05985974       0.083
   0.04109255  0.04225132  0.07316747       0.167
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.083
   0.33333333  0.00000000  0.00000000       0.167
   0.00000000  0.50000000  0.00000000       0.083
   0.33333333  0.50000000  0.00000000       0.167
   0.00000000  0.00000000  0.50000000       0.083
   0.33333333  0.00000000  0.50000000       0.167
   0.00000000  0.50000000  0.50000000       0.083
   0.33333333  0.50000000  0.50000000       0.167
 
 position of ions in fractional coordinates (direct lattice) 
   0.22223955  0.21842184  0.43386689
   0.79257163  0.79171947  0.58352353
   0.50796031  0.20907227  0.28859884
   0.50177860  0.79319419  0.71048770
   0.78723000  0.07935525  0.28915439
   0.21024580  0.91698307  0.70966953
   0.26909239  0.08277606  0.57946700
   0.72506149  0.92064043  0.41934495
   0.31362244  0.49723493  0.58005049
   0.69720677  0.49692785  0.41735181
   0.31295676  0.08109860  0.00252476
   0.69490145  0.92322547  0.00308670
   0.07849311  0.29508205  0.63838329
   0.84350310  0.26379302  0.60394827
   0.97853875  0.38081813  0.72630354
   0.96202986  0.25118864  0.71062898
   0.42977634  0.06868864  0.47283497
   0.56208399  0.93252064  0.52468147
   0.13831855  0.59160187  0.56901676
   0.87392955  0.40431571  0.42802076
   0.96448034  0.02717562  0.09674772
   0.04352374  0.97795053  0.90918591
   0.55849364  0.02338114  0.42847015
   0.43361924  0.97783177  0.56958190
   0.13776331  0.07078571  0.09654098
   0.86995520  0.93341982  0.90940143
   0.04723385  0.40406115  0.47292916
   0.96480141  0.59145638  0.52361506
   0.36490623  0.04764276  0.54538798
   0.62705120  0.95374246  0.45255790
   0.18377513  0.49795125  0.54544625
   0.82853227  0.49766348  0.45132147
   0.18177061  0.04818365  0.00275384
   0.82612950  0.95642663  0.00313699
   0.96589052  0.29786000  0.66982341
   0.39308044  0.13090881  0.42901533
   0.60023774  0.86916753  0.56656783
   0.77369064  0.29918612  0.36281133
   0.23714771  0.69725649  0.63460853
   0.97026479  0.06834791  0.20210499
   0.03813910  0.93689617  0.80368975
   0.59430948  0.06278311  0.36302845
   0.39989973  0.93793979  0.63531575
   0.23800544  0.13448274  0.20177693
   0.76905813  0.86895446  0.80405293
   0.04169037  0.29828022  0.42959643
   0.96777548  0.69656870  0.56526435
   0.49412815  0.12583087  0.36670822
   0.50116298  0.87481737  0.63071483
   0.87845228  0.24038699  0.36705066
   0.13086271  0.75539221  0.62964363
   0.13386667  0.13096877  0.26108834
   0.87413193  0.87366985  0.74543837
   0.42905686  0.35074491  0.40677545
   0.57832242  0.65273331  0.57638269
   0.57586430  0.07246011  0.14711353
   0.42524332  0.92435977  0.85118836
   0.98585319  0.05939207  0.40940876
   0.99959400  0.92248597  0.57470245
   0.29501163  0.28673645  0.56527872
 
 position of ions in cartesian coordinates  (Angst):
   0.03828000  0.02254000  5.43546000
   2.70913000  7.23308000  7.31035000
   2.77424000  0.93759000  3.61555000
   0.00284000  6.33646000  8.90095000
   5.38898000 -0.94274000  3.62251000
  -2.69463000  8.13294000  8.89070000
   0.39138000 -2.99222000  7.25953000
   2.25691000 10.28489000  5.25353000
  -0.37005000  2.99857000  7.26684000
   3.18245000  4.17044000  5.22856000
   2.31244000  1.15481000  0.03163000
   3.13130000 13.33183000  0.03867000
  -1.88836000 -0.34725000  7.99763000
   4.49501000 -0.55087000  7.56623000
   4.94286000  0.25723000  9.09909000
   5.20198000 -1.50449000  8.90272000
   2.02137000 -2.42504000  5.92365000
   0.61779000  9.69515000  6.57318000
  -2.01748000  4.44333000  7.12861000
   4.83763000  2.75370000  5.36222000
   7.48842000 -0.30640000  1.21205000
  -4.75167000  7.57231000 11.39023000
   3.30806000 -2.75964000  5.36785000
  -0.66831000 10.02593000  7.13569000
   0.66488000  0.32590000  1.20946000
   2.07202000  6.92663000 11.39293000
  -1.98913000  2.42533000  5.92483000
   4.80997000  4.76948000  6.55982000
   1.35582000 -3.25402000  6.83259000
   1.28249000 10.52357000  5.66962000
  -1.33167000  3.25912000  6.83332000
   4.15385000  3.93548000  5.65413000
   1.33670000  0.67705000  0.03450000
   4.10585000 13.81171000  0.03930000
   5.21744000 -0.53438000  8.39151000
   1.67394000 -1.20823000  5.37468000
   0.98534000  8.47593000  7.09793000
   4.48528000  1.70450000  4.54528000
  -1.67902000  5.49736000  7.95034000
   7.13897000 -0.47259000  2.53196000
  -4.39892000  7.74121000 10.06858000
   3.66904000 -1.71656000  4.54800000
  -1.01175000  8.97365000  7.95920000
   1.02105000  0.48640000  2.52785000
   1.71292000  6.75583000 10.07313000
  -1.63075000  1.20854000  5.38196000
   4.43711000  5.98877000  7.08160000
   2.67590000 -0.83120000  4.59410000
  -0.00714000  8.09387000  7.90156000
   5.48266000  0.82334000  4.59839000
  -2.68500000  6.37417000  7.88814000
   0.02536000  0.00675000  3.27090000
   2.71106000  7.24782000  9.33881000
   1.43130000  2.13242000  5.09606000
   1.36645000  5.27432000  7.22089000
   4.07732000 -0.01552000  1.84303000
  -1.35340000  7.21646000 10.66364000
   6.72886000 -2.10094000  5.12905000
   4.05860000  9.18835000  7.19984000
   0.08832000  0.06058000  7.08178000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   39551
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:   39615
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   39554
 k-point  4 :   0.3333 0.5000 0.0000  plane waves:   39577
 k-point  5 :   0.0000 0.0000 0.5000  plane waves:   39554
 k-point  6 :   0.3333 0.0000 0.5000  plane waves:   39577
 k-point  7 :   0.0000 0.5000 0.5000  plane waves:   39550
 k-point  8 :   0.3333 0.5000 0.5000  plane waves:   39601

 maximum and minimum number of plane-waves per node :      3991     3918

 maximum number of plane-waves:     39615
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   27   IZMAX=   27
   IXMIN=  -15   IYMIN=  -27   IZMIN=  -27

 WARNING: aliasing errors must be expected set NGX to  62 to avoid them
 NGY is ok and might be reduce to 110
 NGZ is ok and might be reduce to 110
 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   139805. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31251. kBytes
   fftplans  :       5290. kBytes
   grid      :      17368. kBytes
   one-center:        186. kBytes
   wavefun   :      55710. kBytes
 
     INWAV:  cpu time   26.7251: real time   26.7380
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 55   NGZ = 55
  (NGX  =120   NGY  =224   NGZ  =224)
  gives a total of  93775 points

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


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


 Maximum index for augmentation-charges          753 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.156
 Maximum number of real-space cells 4x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0078: real time    0.0094


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


    POTLOK:  cpu time    0.5710: real time    0.5780
    SETDIJ:  cpu time    0.0510: real time    0.0573
    TRIAL :  cpu time   24.1209: real time   24.2129
    CORREC:  cpu time    4.5852: real time    4.5910
    CHARGE:  cpu time    0.7366: real time    0.7367
    --------------------------------------------
      LOOP:  cpu time   30.2296: real time   30.3416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4245015E+03  (-0.1825054E-07)
 number of electron     271.9999993 magnetization      23.9999998
 augmentation part       25.8881064 magnetization      15.8061908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.18288171
  Ewald energy   TEWEN  =     10241.34192624
  -Hartree energ DENC   =    -23286.96619632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       837.14552184
  PAW double counting   =     24958.81510255   -25058.63096616
  entropy T*S    EENTRO =        -0.00047500
  eigenvalues    EBANDS =     -2537.31264870
  atomic energy  EATOM  =     14138.92334018
  ---------------------------------------------------
  free energy    TOTEN  =      -424.50151365 eV

  energy without entropy =     -424.50103865  energy(sigma->0) =     -424.50127615


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




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


    POTLOK:  cpu time    0.5791: real time    0.5791
    SETDIJ:  cpu time    0.0358: real time    0.0358
    TRIAL :  cpu time   24.0864: real time   24.0889
    CORREC:  cpu time    4.6046: real time    4.6053
    CHARGE:  cpu time    0.7367: real time    0.7367
    --------------------------------------------
      LOOP:  cpu time   30.0451: real time   30.0503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037915E-07  (-0.3788207E-08)
 number of electron     271.9999993 magnetization      23.9999998
 augmentation part       25.8881063 magnetization      15.8061889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.18288171
  Ewald energy   TEWEN  =     10241.34192624
  -Hartree energ DENC   =    -23286.96494563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       837.14549009
  PAW double counting   =     24958.81651054   -25058.63228126
  entropy T*S    EENTRO =        -0.00047502
  eigenvalues    EBANDS =     -2537.31396053
  atomic energy  EATOM  =     14138.92334018
  ---------------------------------------------------
  free energy    TOTEN  =      -424.50151366 eV

  energy without entropy =     -424.50103864  energy(sigma->0) =     -424.50127615


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


  average scaling for gradient   0.9487


 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 -51.7428       2 -51.6153       3 -51.7130       4 -51.6082       5 -51.7074
       6 -51.6143       7 -39.3923       8 -39.5119       9 -39.3760      10 -39.5047
      11 -39.6084      12 -39.6030      13 -37.5421      14 -37.8234      15 -37.7845
      16 -37.7957      17 -57.1825      18 -57.1640      19 -57.1609      20 -57.1585
      21 -57.1603      22 -57.2082      23 -57.1624      24 -57.1742      25 -57.1614
      26 -57.2042      27 -57.1694      28 -57.1569      29 -56.3441      30 -56.3409
      31 -56.3318      32 -56.3373      33 -56.4224      34 -56.4198      35 -54.1229
      36 -72.1049      37 -71.9233      38 -71.9544      39 -71.9336      40 -71.9057
      41 -71.9739      42 -71.9498      43 -71.9474      44 -71.9007      45 -71.9688
      46 -72.0939      47 -71.9090      48 -72.8789      49 -72.8214      50 -72.8688
      51 -72.8099      52 -72.7595      53 -72.8592      54 -96.6590      55 -96.9919
      56 -97.0761      57 -97.0050      58 -96.6455      59 -96.9855      60 -76.5197
 
 
 
 E-fermi :  -1.4843     XC(G=0):  -5.1219     alpha+bet : -3.9992


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9742      1.00000
      2     -24.9133      1.00000
      3     -24.8810      1.00000
      4     -24.8110      1.00000
      5     -24.7895      1.00000
      6     -24.7741      1.00000
      7     -19.7979      1.00000
      8     -19.7590      1.00000
      9     -19.7079      1.00000
     10     -19.6671      1.00000
     11     -19.6296      1.00000
     12     -19.5666      1.00000
     13     -19.1615      1.00000
     14     -19.0268      1.00000
     15     -18.9784      1.00000
     16     -18.9653      1.00000
     17     -17.2023      1.00000
     18     -17.1509      1.00000
     19     -17.1425      1.00000
     20     -16.8173      1.00000
     21     -16.7575      1.00000
     22     -16.6401      1.00000
     23     -16.6364      1.00000
     24     -16.3549      1.00000
     25     -16.3256      1.00000
     26     -16.0317      1.00000
     27     -15.9904      1.00000
     28     -15.9739      1.00000
     29     -14.7472      1.00000
     30     -14.6839      1.00000
     31     -14.6721      1.00000
     32     -13.2204      1.00000
     33     -13.2088      1.00000
     34     -13.1090      1.00000
     35     -13.0890      1.00000
     36     -12.2219      1.00000
     37     -12.1576      1.00000
     38     -12.1318      1.00000
     39     -11.5300      1.00000
     40     -11.5266      1.00000
     41     -11.5134      1.00000
     42     -11.4564      1.00000
     43     -11.4449      1.00000
     44     -11.3234      1.00000
     45     -10.7144      1.00000
     46     -10.3585      1.00000
     47     -10.3208      1.00000
     48      -9.8106      1.00000
     49      -9.3592      1.00000
     50      -9.3385      1.00000
     51      -9.2446      1.00000
     52      -9.2326      1.00000
     53      -9.0635      1.00000
     54      -9.0153      1.00000
     55      -8.9581      1.00000
     56      -8.6426      1.00000
     57      -8.4658      1.00000
     58      -8.3336      1.00000
     59      -8.3174      1.00000
     60      -8.2564      1.00000
     61      -8.2301      1.00000
     62      -8.1359      1.00000
     63      -7.6569      1.00000
     64      -7.4875      1.00000
     65      -7.4731      1.00000
     66      -7.3899      1.00000
     67      -7.2920      1.00000
     68      -7.2755      1.00000
     69      -7.0689      1.00000
     70      -7.0408      1.00000
     71      -7.0015      1.00000
     72      -6.9900      1.00000
     73      -6.7128      1.00000
     74      -6.6743      1.00000
     75      -6.5691      1.00000
     76      -6.5424      1.00000
     77      -6.5148      1.00000
     78      -6.4540      1.00000
     79      -6.3158      1.00000
     80      -6.2445      1.00000
     81      -6.2348      1.00000
     82      -6.2273      1.00000
     83      -6.1814      1.00000
     84      -6.0992      1.00000
     85      -5.9946      1.00000
     86      -5.9767      1.00000
     87      -5.9038      1.00000
     88      -5.8903      1.00000
     89      -5.8124      1.00000
     90      -5.7742      1.00000
     91      -5.6962      1.00000
     92      -5.6672      1.00000
     93      -5.6411      1.00000
     94      -5.6328      1.00000
     95      -5.5712      1.00000
     96      -5.5478      1.00000
     97      -5.5151      1.00000
     98      -5.4915      1.00000
     99      -5.4761      1.00000
    100      -5.3952      1.00000
    101      -5.3602      1.00000
    102      -5.2545      1.00000
    103      -5.2295      1.00000
    104      -5.1305      1.00000
    105      -5.0834      1.00000
    106      -5.0510      1.00000
    107      -4.9791      1.00000
    108      -4.9206      1.00000
    109      -4.8880      1.00000
    110      -4.8550      1.00000
    111      -4.7708      1.00000
    112      -4.7115      1.00000
    113      -4.7107      1.00000
    114      -4.6983      1.00000
    115      -4.6312      1.00000
    116      -4.4810      1.00000
    117      -4.3794      1.00000
    118      -4.3648      1.00000
    119      -4.1778      1.00000
    120      -4.0747      1.00000
    121      -4.0051      1.00000
    122      -3.9645      1.00000
    123      -3.9627      1.00000
    124      -3.8746      1.00000
    125      -3.8584      1.00000
    126      -3.8273      1.00000
    127      -3.5854      1.00000
    128      -3.5668      1.00000
    129      -3.5583      1.00000
    130      -3.5184      1.00000
    131      -3.4720      1.00000
    132      -3.3739      1.00000
    133      -3.2181      1.00000
    134      -3.1718      1.00000
    135      -3.1012      1.00000
    136      -3.0520      1.00000
    137      -2.8357      1.00000
    138      -2.7178      1.00000
    139      -2.5743      1.00000
    140      -2.5350      1.00000
    141      -2.3299      1.00000
    142      -2.2735      1.00000
    143      -2.2302      1.00000
    144      -2.1985      1.00000
    145      -2.1594      1.00000
    146      -2.1509      1.00000
    147      -2.0409      1.00000
    148      -2.0374      1.00000
    149      -0.3118      0.00000
    150      -0.1730      0.00000
    151      -0.0962      0.00000
    152      -0.0848      0.00000
    153       1.2973      0.00000
    154       1.5189      0.00000
    155       1.5340      0.00000
    156       2.0875      0.00000
    157       2.2118      0.00000
    158       2.2937      0.00000
    159       2.3373      0.00000
    160       2.5181      0.00000
    161       2.5969      0.00000
    162       2.6164      0.00000
    163       2.6389      0.00000
    164       3.0268      0.00000
    165       3.0540      0.00000
    166       3.1388      0.00000
    167       3.1721      0.00000
    168       3.6094      0.00000
    169       3.9177      0.00000
    170       3.9352      0.00000
    171       3.9674      0.00000
    172       4.0730      0.00000
    173       4.0848      0.00000
    174       4.3674      0.00000
    175       4.5038      0.00000
    176       4.6298      0.00000
    177       4.7942      0.00000
    178       4.8731      0.00000
    179       4.9141      0.00000
    180       5.0321      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9634      1.00000
      2     -24.9240      1.00000
      3     -24.8735      1.00000
      4     -24.8170      1.00000
      5     -24.7947      1.00000
      6     -24.7707      1.00000
      7     -19.7871      1.00000
      8     -19.7493      1.00000
      9     -19.7275      1.00000
     10     -19.6564      1.00000
     11     -19.6299      1.00000
     12     -19.5938      1.00000
     13     -19.1604      1.00000
     14     -19.0219      1.00000
     15     -18.9780      1.00000
     16     -18.9650      1.00000
     17     -17.1917      1.00000
     18     -17.1555      1.00000
     19     -17.1243      1.00000
     20     -16.8014      1.00000
     21     -16.7330      1.00000
     22     -16.6717      1.00000
     23     -16.6520      1.00000
     24     -16.3684      1.00000
     25     -16.3393      1.00000
     26     -16.0167      1.00000
     27     -15.9713      1.00000
     28     -15.9546      1.00000
     29     -14.7306      1.00000
     30     -14.6964      1.00000
     31     -14.6735      1.00000
     32     -13.1994      1.00000
     33     -13.1891      1.00000
     34     -13.1251      1.00000
     35     -13.1086      1.00000
     36     -12.2610      1.00000
     37     -12.1967      1.00000
     38     -12.1771      1.00000
     39     -11.5638      1.00000
     40     -11.5175      1.00000
     41     -11.4833      1.00000
     42     -11.4584      1.00000
     43     -11.4481      1.00000
     44     -11.3641      1.00000
     45     -10.6396      1.00000
     46     -10.4540      1.00000
     47     -10.3878      1.00000
     48      -9.5943      1.00000
     49      -9.3803      1.00000
     50      -9.3516      1.00000
     51      -9.3300      1.00000
     52      -9.2827      1.00000
     53      -9.0454      1.00000
     54      -8.9455      1.00000
     55      -8.9128      1.00000
     56      -8.7188      1.00000
     57      -8.4258      1.00000
     58      -8.3011      1.00000
     59      -8.2903      1.00000
     60      -8.2359      1.00000
     61      -8.2069      1.00000
     62      -8.1565      1.00000
     63      -7.5703      1.00000
     64      -7.5311      1.00000
     65      -7.4646      1.00000
     66      -7.3948      1.00000
     67      -7.2364      1.00000
     68      -7.2108      1.00000
     69      -7.1499      1.00000
     70      -7.0696      1.00000
     71      -6.8130      1.00000
     72      -6.7758      1.00000
     73      -6.7354      1.00000
     74      -6.6511      1.00000
     75      -6.5887      1.00000
     76      -6.5350      1.00000
     77      -6.5018      1.00000
     78      -6.4576      1.00000
     79      -6.4331      1.00000
     80      -6.3228      1.00000
     81      -6.2604      1.00000
     82      -6.2225      1.00000
     83      -6.1756      1.00000
     84      -6.0849      1.00000
     85      -6.0406      1.00000
     86      -6.0101      1.00000
     87      -5.9730      1.00000
     88      -5.9191      1.00000
     89      -5.8644      1.00000
     90      -5.8077      1.00000
     91      -5.7566      1.00000
     92      -5.7155      1.00000
     93      -5.6798      1.00000
     94      -5.6333      1.00000
     95      -5.5913      1.00000
     96      -5.5745      1.00000
     97      -5.5477      1.00000
     98      -5.4728      1.00000
     99      -5.4500      1.00000
    100      -5.3816      1.00000
    101      -5.3161      1.00000
    102      -5.3028      1.00000
    103      -5.2569      1.00000
    104      -5.1770      1.00000
    105      -5.1479      1.00000
    106      -5.0629      1.00000
    107      -5.0293      1.00000
    108      -4.9198      1.00000
    109      -4.8417      1.00000
    110      -4.7886      1.00000
    111      -4.7572      1.00000
    112      -4.6467      1.00000
    113      -4.6133      1.00000
    114      -4.5559      1.00000
    115      -4.5264      1.00000
    116      -4.3988      1.00000
    117      -4.3262      1.00000
    118      -4.2589      1.00000
    119      -4.2175      1.00000
    120      -4.1365      1.00000
    121      -4.0678      1.00000
    122      -4.0257      1.00000
    123      -3.9366      1.00000
    124      -3.8969      1.00000
    125      -3.8606      1.00000
    126      -3.7678      1.00000
    127      -3.6486      1.00000
    128      -3.6098      1.00000
    129      -3.5438      1.00000
    130      -3.5073      1.00000
    131      -3.4813      1.00000
    132      -3.4248      1.00000
    133      -3.3235      1.00000
    134      -3.2151      1.00000
    135      -3.0372      1.00000
    136      -3.0071      1.00000
    137      -2.8562      1.00000
    138      -2.6438      1.00000
    139      -2.5617      1.00000
    140      -2.5110      1.00000
    141      -2.3671      1.00000
    142      -2.3083      1.00000
    143      -2.2637      1.00000
    144      -2.2536      1.00000
    145      -2.2314      1.00000
    146      -2.1784      1.00000
    147      -2.1404      1.00000
    148      -1.9959      1.00000
    149      -0.2989      0.00000
    150      -0.1202      0.00000
    151      -0.0880      0.00000
    152      -0.0714      0.00000
    153       1.3214      0.00000
    154       1.4456      0.00000
    155       1.5038      0.00000
    156       2.1238      0.00000
    157       2.2477      0.00000
    158       2.2721      0.00000
    159       2.4657      0.00000
    160       2.5430      0.00000
    161       2.5824      0.00000
    162       2.5873      0.00000
    163       2.8039      0.00000
    164       2.9977      0.00000
    165       3.1194      0.00000
    166       3.1456      0.00000
    167       3.2515      0.00000
    168       3.4038      0.00000
    169       3.6613      0.00000
    170       3.7175      0.00000
    171       3.9335      0.00000
    172       4.1151      0.00000
    173       4.1901      0.00000
    174       4.2509      0.00000
    175       4.3493      0.00000
    176       4.4819      0.00000
    177       4.5461      0.00000
    178       4.6936      0.00000
    179       4.8627      0.00000
    180       5.0200      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.9738      1.00000
      2     -24.9142      1.00000
      3     -24.8813      1.00000
      4     -24.8078      1.00000
      5     -24.7918      1.00000
      6     -24.7742      1.00000
      7     -19.7958      1.00000
      8     -19.7538      1.00000
      9     -19.7284      1.00000
     10     -19.6593      1.00000
     11     -19.6134      1.00000
     12     -19.5770      1.00000
     13     -19.1618      1.00000
     14     -19.0233      1.00000
     15     -18.9773      1.00000
     16     -18.9706      1.00000
     17     -17.1873      1.00000
     18     -17.1599      1.00000
     19     -17.1494      1.00000
     20     -16.8015      1.00000
     21     -16.7675      1.00000
     22     -16.6449      1.00000
     23     -16.6333      1.00000
     24     -16.3555      1.00000
     25     -16.3274      1.00000
     26     -16.0318      1.00000
     27     -15.9877      1.00000
     28     -15.9799      1.00000
     29     -14.7270      1.00000
     30     -14.6965      1.00000
     31     -14.6741      1.00000
     32     -13.2233      1.00000
     33     -13.1741      1.00000
     34     -13.1301      1.00000
     35     -13.1086      1.00000
     36     -12.2189      1.00000
     37     -12.1521      1.00000
     38     -12.1434      1.00000
     39     -11.5235      1.00000
     40     -11.4981      1.00000
     41     -11.4862      1.00000
     42     -11.4751      1.00000
     43     -11.4248      1.00000
     44     -11.3716      1.00000
     45     -10.6271      1.00000
     46     -10.5245      1.00000
     47     -10.3346      1.00000
     48      -9.5755      1.00000
     49      -9.4403      1.00000
     50      -9.3532      1.00000
     51      -9.2686      1.00000
     52      -9.2235      1.00000
     53      -9.1216      1.00000
     54      -9.0941      1.00000
     55      -8.8227      1.00000
     56      -8.7139      1.00000
     57      -8.4649      1.00000
     58      -8.3329      1.00000
     59      -8.3170      1.00000
     60      -8.2495      1.00000
     61      -8.1910      1.00000
     62      -8.1777      1.00000
     63      -7.5575      1.00000
     64      -7.4999      1.00000
     65      -7.4391      1.00000
     66      -7.4043      1.00000
     67      -7.3165      1.00000
     68      -7.2832      1.00000
     69      -7.1180      1.00000
     70      -7.0624      1.00000
     71      -7.0205      1.00000
     72      -6.9677      1.00000
     73      -6.6663      1.00000
     74      -6.6170      1.00000
     75      -6.5743      1.00000
     76      -6.5403      1.00000
     77      -6.5287      1.00000
     78      -6.4443      1.00000
     79      -6.3760      1.00000
     80      -6.3266      1.00000
     81      -6.2424      1.00000
     82      -6.2193      1.00000
     83      -6.1684      1.00000
     84      -6.1227      1.00000
     85      -6.0510      1.00000
     86      -6.0056      1.00000
     87      -5.8759      1.00000
     88      -5.8275      1.00000
     89      -5.7510      1.00000
     90      -5.7301      1.00000
     91      -5.6892      1.00000
     92      -5.6588      1.00000
     93      -5.6150      1.00000
     94      -5.5819      1.00000
     95      -5.5723      1.00000
     96      -5.5611      1.00000
     97      -5.5493      1.00000
     98      -5.5013      1.00000
     99      -5.4855      1.00000
    100      -5.4212      1.00000
    101      -5.3311      1.00000
    102      -5.2708      1.00000
    103      -5.2438      1.00000
    104      -5.1497      1.00000
    105      -5.0907      1.00000
    106      -5.0843      1.00000
    107      -4.9847      1.00000
    108      -4.9399      1.00000
    109      -4.9242      1.00000
    110      -4.8538      1.00000
    111      -4.7891      1.00000
    112      -4.7624      1.00000
    113      -4.7073      1.00000
    114      -4.6323      1.00000
    115      -4.5436      1.00000
    116      -4.4699      1.00000
    117      -4.3582      1.00000
    118      -4.2478      1.00000
    119      -4.2188      1.00000
    120      -4.0979      1.00000
    121      -4.0608      1.00000
    122      -3.9977      1.00000
    123      -3.9668      1.00000
    124      -3.9026      1.00000
    125      -3.8433      1.00000
    126      -3.8273      1.00000
    127      -3.5894      1.00000
    128      -3.5603      1.00000
    129      -3.5389      1.00000
    130      -3.5264      1.00000
    131      -3.4511      1.00000
    132      -3.4032      1.00000
    133      -3.2031      1.00000
    134      -3.1654      1.00000
    135      -3.1329      1.00000
    136      -2.9853      1.00000
    137      -2.8700      1.00000
    138      -2.6816      1.00000
    139      -2.6124      1.00000
    140      -2.5414      1.00000
    141      -2.3465      1.00000
    142      -2.2786      1.00000
    143      -2.2224      1.00000
    144      -2.1829      1.00000
    145      -2.1656      1.00000
    146      -2.1532      1.00000
    147      -2.0366      1.00000
    148      -2.0328      1.00000
    149      -0.3125      0.00000
    150      -0.1583      0.00000
    151      -0.1063      0.00000
    152      -0.0924      0.00000
    153       1.3703      0.00000
    154       1.4504      0.00000
    155       1.5315      0.00000
    156       2.1540      0.00000
    157       2.2212      0.00000
    158       2.2566      0.00000
    159       2.3252      0.00000
    160       2.5214      0.00000
    161       2.5689      0.00000
    162       2.6016      0.00000
    163       2.6243      0.00000
    164       2.8737      0.00000
    165       2.9708      0.00000
    166       3.2171      0.00000
    167       3.4360      0.00000
    168       3.5761      0.00000
    169       3.6798      0.00000
    170       3.9046      0.00000
    171       4.1149      0.00000
    172       4.2432      0.00000
    173       4.3800      0.00000
    174       4.4097      0.00000
    175       4.5050      0.00000
    176       4.5995      0.00000
    177       4.7416      0.00000
    178       4.8001      0.00000
    179       4.8822      0.00000
    180       4.9686      0.00000

 k-point     4 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.9633      1.00000
      2     -24.9238      1.00000
      3     -24.8743      1.00000
      4     -24.8160      1.00000
      5     -24.7946      1.00000
      6     -24.7712      1.00000
      7     -19.7865      1.00000
      8     -19.7501      1.00000
      9     -19.7291      1.00000
     10     -19.6527      1.00000
     11     -19.6310      1.00000
     12     -19.5943      1.00000
     13     -19.1607      1.00000
     14     -19.0189      1.00000
     15     -18.9840      1.00000
     16     -18.9621      1.00000
     17     -17.1853      1.00000
     18     -17.1607      1.00000
     19     -17.1243      1.00000
     20     -16.8051      1.00000
     21     -16.7320      1.00000
     22     -16.6663      1.00000
     23     -16.6534      1.00000
     24     -16.3695      1.00000
     25     -16.3416      1.00000
     26     -16.0172      1.00000
     27     -15.9771      1.00000
     28     -15.9482      1.00000
     29     -14.7229      1.00000
     30     -14.6956      1.00000
     31     -14.6799      1.00000
     32     -13.2020      1.00000
     33     -13.1758      1.00000
     34     -13.1392      1.00000
     35     -13.1086      1.00000
     36     -12.2624      1.00000
     37     -12.2066      1.00000
     38     -12.1635      1.00000
     39     -11.5783      1.00000
     40     -11.5242      1.00000
     41     -11.4747      1.00000
     42     -11.4371      1.00000
     43     -11.4303      1.00000
     44     -11.3885      1.00000
     45     -10.6040      1.00000
     46     -10.4775      1.00000
     47     -10.4164      1.00000
     48      -9.5470      1.00000
     49      -9.4061      1.00000
     50      -9.3586      1.00000
     51      -9.3482      1.00000
     52      -9.2803      1.00000
     53      -9.0393      1.00000
     54      -8.9579      1.00000
     55      -8.8544      1.00000
     56      -8.7550      1.00000
     57      -8.4242      1.00000
     58      -8.2983      1.00000
     59      -8.2863      1.00000
     60      -8.2320      1.00000
     61      -8.2068      1.00000
     62      -8.1670      1.00000
     63      -7.5806      1.00000
     64      -7.5094      1.00000
     65      -7.4287      1.00000
     66      -7.4199      1.00000
     67      -7.2774      1.00000
     68      -7.2215      1.00000
     69      -7.1537      1.00000
     70      -7.0693      1.00000
     71      -6.8127      1.00000
     72      -6.7781      1.00000
     73      -6.7020      1.00000
     74      -6.6853      1.00000
     75      -6.5761      1.00000
     76      -6.5422      1.00000
     77      -6.4991      1.00000
     78      -6.4626      1.00000
     79      -6.3726      1.00000
     80      -6.3017      1.00000
     81      -6.2412      1.00000
     82      -6.2089      1.00000
     83      -6.1869      1.00000
     84      -6.1208      1.00000
     85      -6.0472      1.00000
     86      -6.0153      1.00000
     87      -5.9553      1.00000
     88      -5.9238      1.00000
     89      -5.8699      1.00000
     90      -5.8103      1.00000
     91      -5.7971      1.00000
     92      -5.7238      1.00000
     93      -5.6730      1.00000
     94      -5.6470      1.00000
     95      -5.6042      1.00000
     96      -5.5786      1.00000
     97      -5.5495      1.00000
     98      -5.4855      1.00000
     99      -5.4135      1.00000
    100      -5.3938      1.00000
    101      -5.3227      1.00000
    102      -5.2791      1.00000
    103      -5.2535      1.00000
    104      -5.1829      1.00000
    105      -5.1307      1.00000
    106      -5.0633      1.00000
    107      -5.0072      1.00000
    108      -4.9089      1.00000
    109      -4.8769      1.00000
    110      -4.7685      1.00000
    111      -4.7402      1.00000
    112      -4.6906      1.00000
    113      -4.6156      1.00000
    114      -4.5867      1.00000
    115      -4.5136      1.00000
    116      -4.3973      1.00000
    117      -4.2974      1.00000
    118      -4.2403      1.00000
    119      -4.2194      1.00000
    120      -4.1434      1.00000
    121      -4.0524      1.00000
    122      -4.0328      1.00000
    123      -3.9430      1.00000
    124      -3.8960      1.00000
    125      -3.8553      1.00000
    126      -3.7750      1.00000
    127      -3.6468      1.00000
    128      -3.6198      1.00000
    129      -3.5531      1.00000
    130      -3.5062      1.00000
    131      -3.4771      1.00000
    132      -3.4293      1.00000
    133      -3.3331      1.00000
    134      -3.2024      1.00000
    135      -3.0659      1.00000
    136      -2.9769      1.00000
    137      -2.8558      1.00000
    138      -2.6294      1.00000
    139      -2.5664      1.00000
    140      -2.5082      1.00000
    141      -2.3538      1.00000
    142      -2.3293      1.00000
    143      -2.2811      1.00000
    144      -2.2446      1.00000
    145      -2.2076      1.00000
    146      -2.1846      1.00000
    147      -2.1476      1.00000
    148      -2.0027      1.00000
    149      -0.2985      0.00000
    150      -0.1211      0.00000
    151      -0.0835      0.00000
    152      -0.0763      0.00000
    153       1.3437      0.00000
    154       1.4223      0.00000
    155       1.5051      0.00000
    156       2.1415      0.00000
    157       2.2094      0.00000
    158       2.3146      0.00000
    159       2.4713      0.00000
    160       2.5469      0.00000
    161       2.5811      0.00000
    162       2.5887      0.00000
    163       2.7594      0.00000
    164       2.9177      0.00000
    165       3.1126      0.00000
    166       3.2053      0.00000
    167       3.2972      0.00000
    168       3.3346      0.00000
    169       3.6493      0.00000
    170       3.7659      0.00000
    171       4.0154      0.00000
    172       4.1056      0.00000
    173       4.2187      0.00000
    174       4.2883      0.00000
    175       4.3956      0.00000
    176       4.5244      0.00000
    177       4.5805      0.00000
    178       4.6785      0.00000
    179       4.7724      0.00000
    180       4.9245      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.9739      1.00000
      2     -24.9133      1.00000
      3     -24.8828      1.00000
      4     -24.8052      1.00000
      5     -24.7937      1.00000
      6     -24.7742      1.00000
      7     -19.7983      1.00000
      8     -19.7415      1.00000
      9     -19.7366      1.00000
     10     -19.6662      1.00000
     11     -19.6027      1.00000
     12     -19.5824      1.00000
     13     -19.1621      1.00000
     14     -19.0201      1.00000
     15     -18.9849      1.00000
     16     -18.9661      1.00000
     17     -17.1880      1.00000
     18     -17.1662      1.00000
     19     -17.1419      1.00000
     20     -16.7874      1.00000
     21     -16.7782      1.00000
     22     -16.6443      1.00000
     23     -16.6389      1.00000
     24     -16.3585      1.00000
     25     -16.3233      1.00000
     26     -16.0303      1.00000
     27     -15.9920      1.00000
     28     -15.9772      1.00000
     29     -14.7234      1.00000
     30     -14.6925      1.00000
     31     -14.6809      1.00000
     32     -13.2144      1.00000
     33     -13.1735      1.00000
     34     -13.1415      1.00000
     35     -13.1083      1.00000
     36     -12.2163      1.00000
     37     -12.1658      1.00000
     38     -12.1323      1.00000
     39     -11.5094      1.00000
     40     -11.4978      1.00000
     41     -11.4885      1.00000
     42     -11.4809      1.00000
     43     -11.4204      1.00000
     44     -11.3792      1.00000
     45     -10.6374      1.00000
     46     -10.4954      1.00000
     47     -10.3626      1.00000
     48      -9.5563      1.00000
     49      -9.4381      1.00000
     50      -9.3627      1.00000
     51      -9.2576      1.00000
     52      -9.2463      1.00000
     53      -9.1173      1.00000
     54      -9.0925      1.00000
     55      -8.7997      1.00000
     56      -8.7379      1.00000
     57      -8.4631      1.00000
     58      -8.3337      1.00000
     59      -8.3189      1.00000
     60      -8.2256      1.00000
     61      -8.2233      1.00000
     62      -8.1668      1.00000
     63      -7.5538      1.00000
     64      -7.4978      1.00000
     65      -7.4762      1.00000
     66      -7.3476      1.00000
     67      -7.3181      1.00000
     68      -7.2986      1.00000
     69      -7.1073      1.00000
     70      -7.0897      1.00000
     71      -7.0080      1.00000
     72      -6.9530      1.00000
     73      -6.6608      1.00000
     74      -6.6064      1.00000
     75      -6.5861      1.00000
     76      -6.5498      1.00000
     77      -6.5192      1.00000
     78      -6.5068      1.00000
     79      -6.3767      1.00000
     80      -6.3033      1.00000
     81      -6.2626      1.00000
     82      -6.2460      1.00000
     83      -6.1850      1.00000
     84      -6.0812      1.00000
     85      -6.0168      1.00000
     86      -5.9852      1.00000
     87      -5.8918      1.00000
     88      -5.8006      1.00000
     89      -5.7583      1.00000
     90      -5.6936      1.00000
     91      -5.6840      1.00000
     92      -5.6450      1.00000
     93      -5.6376      1.00000
     94      -5.6292      1.00000
     95      -5.5753      1.00000
     96      -5.5668      1.00000
     97      -5.5466      1.00000
     98      -5.5234      1.00000
     99      -5.4626      1.00000
    100      -5.4019      1.00000
    101      -5.3720      1.00000
    102      -5.2473      1.00000
    103      -5.2366      1.00000
    104      -5.1475      1.00000
    105      -5.1006      1.00000
    106      -5.0681      1.00000
    107      -4.9848      1.00000
    108      -4.9316      1.00000
    109      -4.9122      1.00000
    110      -4.9007      1.00000
    111      -4.7325      1.00000
    112      -4.7187      1.00000
    113      -4.7097      1.00000
    114      -4.6639      1.00000
    115      -4.6402      1.00000
    116      -4.4734      1.00000
    117      -4.3743      1.00000
    118      -4.2175      1.00000
    119      -4.1518      1.00000
    120      -4.1031      1.00000
    121      -4.0542      1.00000
    122      -4.0229      1.00000
    123      -3.9688      1.00000
    124      -3.9279      1.00000
    125      -3.8382      1.00000
    126      -3.8132      1.00000
    127      -3.5932      1.00000
    128      -3.5629      1.00000
    129      -3.5408      1.00000
    130      -3.5136      1.00000
    131      -3.4678      1.00000
    132      -3.4127      1.00000
    133      -3.2144      1.00000
    134      -3.1700      1.00000
    135      -3.1043      1.00000
    136      -2.9846      1.00000
    137      -2.8604      1.00000
    138      -2.6690      1.00000
    139      -2.6005      1.00000
    140      -2.5789      1.00000
    141      -2.3266      1.00000
    142      -2.2714      1.00000
    143      -2.2213      1.00000
    144      -2.2123      1.00000
    145      -2.1597      1.00000
    146      -2.1526      1.00000
    147      -2.0356      1.00000
    148      -2.0325      1.00000
    149      -0.3132      0.00000
    150      -0.1437      0.00000
    151      -0.1302      0.00000
    152      -0.0829      0.00000
    153       1.3784      0.00000
    154       1.4544      0.00000
    155       1.5189      0.00000
    156       2.1584      0.00000
    157       2.2178      0.00000
    158       2.2313      0.00000
    159       2.3256      0.00000
    160       2.5314      0.00000
    161       2.5804      0.00000
    162       2.6109      0.00000
    163       2.6228      0.00000
    164       2.9326      0.00000
    165       2.9823      0.00000
    166       3.2070      0.00000
    167       3.3491      0.00000
    168       3.5598      0.00000
    169       3.6248      0.00000
    170       3.9097      0.00000
    171       4.1631      0.00000
    172       4.2766      0.00000
    173       4.3718      0.00000
    174       4.4984      0.00000
    175       4.5224      0.00000
    176       4.6365      0.00000
    177       4.7691      0.00000
    178       4.7914      0.00000
    179       4.8302      0.00000
    180       4.9573      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.9633      1.00000
      2     -24.9238      1.00000
      3     -24.8741      1.00000
      4     -24.8161      1.00000
      5     -24.7947      1.00000
      6     -24.7711      1.00000
      7     -19.7873      1.00000
      8     -19.7471      1.00000
      9     -19.7309      1.00000
     10     -19.6556      1.00000
     11     -19.6275      1.00000
     12     -19.5955      1.00000
     13     -19.1605      1.00000
     14     -19.0207      1.00000
     15     -18.9777      1.00000
     16     -18.9666      1.00000
     17     -17.1905      1.00000
     18     -17.1575      1.00000
     19     -17.1233      1.00000
     20     -16.7947      1.00000
     21     -16.7383      1.00000
     22     -16.6715      1.00000
     23     -16.6532      1.00000
     24     -16.3696      1.00000
     25     -16.3387      1.00000
     26     -16.0223      1.00000
     27     -15.9668      1.00000
     28     -15.9541      1.00000
     29     -14.7256      1.00000
     30     -14.6956      1.00000
     31     -14.6780      1.00000
     32     -13.1984      1.00000
     33     -13.1772      1.00000
     34     -13.1405      1.00000
     35     -13.1085      1.00000
     36     -12.2644      1.00000
     37     -12.1949      1.00000
     38     -12.1730      1.00000
     39     -11.5845      1.00000
     40     -11.5135      1.00000
     41     -11.4827      1.00000
     42     -11.4394      1.00000
     43     -11.4285      1.00000
     44     -11.3854      1.00000
     45     -10.6079      1.00000
     46     -10.4770      1.00000
     47     -10.4130      1.00000
     48      -9.5391      1.00000
     49      -9.4069      1.00000
     50      -9.3614      1.00000
     51      -9.3438      1.00000
     52      -9.2865      1.00000
     53      -9.0494      1.00000
     54      -8.9528      1.00000
     55      -8.8581      1.00000
     56      -8.7491      1.00000
     57      -8.4245      1.00000
     58      -8.2985      1.00000
     59      -8.2879      1.00000
     60      -8.2364      1.00000
     61      -8.1966      1.00000
     62      -8.1694      1.00000
     63      -7.5632      1.00000
     64      -7.5370      1.00000
     65      -7.4293      1.00000
     66      -7.3902      1.00000
     67      -7.2725      1.00000
     68      -7.2544      1.00000
     69      -7.1526      1.00000
     70      -7.0640      1.00000
     71      -6.8008      1.00000
     72      -6.7748      1.00000
     73      -6.7387      1.00000
     74      -6.6719      1.00000
     75      -6.5919      1.00000
     76      -6.5115      1.00000
     77      -6.4863      1.00000
     78      -6.4480      1.00000
     79      -6.4367      1.00000
     80      -6.2857      1.00000
     81      -6.2425      1.00000
     82      -6.2006      1.00000
     83      -6.1572      1.00000
     84      -6.1031      1.00000
     85      -6.0561      1.00000
     86      -6.0048      1.00000
     87      -5.9694      1.00000
     88      -5.9362      1.00000
     89      -5.9023      1.00000
     90      -5.8201      1.00000
     91      -5.7843      1.00000
     92      -5.7312      1.00000
     93      -5.6928      1.00000
     94      -5.6314      1.00000
     95      -5.5811      1.00000
     96      -5.5658      1.00000
     97      -5.5408      1.00000
     98      -5.4583      1.00000
     99      -5.4361      1.00000
    100      -5.3995      1.00000
    101      -5.3281      1.00000
    102      -5.2724      1.00000
    103      -5.2556      1.00000
    104      -5.1785      1.00000
    105      -5.1461      1.00000
    106      -5.0669      1.00000
    107      -5.0314      1.00000
    108      -4.9183      1.00000
    109      -4.8402      1.00000
    110      -4.7926      1.00000
    111      -4.7831      1.00000
    112      -4.6375      1.00000
    113      -4.6081      1.00000
    114      -4.5525      1.00000
    115      -4.5261      1.00000
    116      -4.3814      1.00000
    117      -4.3204      1.00000
    118      -4.2420      1.00000
    119      -4.2251      1.00000
    120      -4.1282      1.00000
    121      -4.0683      1.00000
    122      -4.0325      1.00000
    123      -3.9431      1.00000
    124      -3.8993      1.00000
    125      -3.8650      1.00000
    126      -3.7683      1.00000
    127      -3.6608      1.00000
    128      -3.6038      1.00000
    129      -3.5413      1.00000
    130      -3.5092      1.00000
    131      -3.4848      1.00000
    132      -3.4324      1.00000
    133      -3.3289      1.00000
    134      -3.2121      1.00000
    135      -3.0335      1.00000
    136      -2.9877      1.00000
    137      -2.8796      1.00000
    138      -2.6150      1.00000
    139      -2.5704      1.00000
    140      -2.5155      1.00000
    141      -2.3664      1.00000
    142      -2.3063      1.00000
    143      -2.2656      1.00000
    144      -2.2478      1.00000
    145      -2.2295      1.00000
    146      -2.1820      1.00000
    147      -2.1496      1.00000
    148      -1.9958      1.00000
    149      -0.2991      0.00000
    150      -0.1177      0.00000
    151      -0.0931      0.00000
    152      -0.0697      0.00000
    153       1.3498      0.00000
    154       1.4228      0.00000
    155       1.4994      0.00000
    156       2.1096      0.00000
    157       2.2585      0.00000
    158       2.2846      0.00000
    159       2.4938      0.00000
    160       2.5506      0.00000
    161       2.5783      0.00000
    162       2.5888      0.00000
    163       2.7215      0.00000
    164       2.9731      0.00000
    165       3.1268      0.00000
    166       3.1713      0.00000
    167       3.2901      0.00000
    168       3.3793      0.00000
    169       3.6278      0.00000
    170       3.7552      0.00000
    171       3.9466      0.00000
    172       4.1034      0.00000
    173       4.2271      0.00000
    174       4.2546      0.00000
    175       4.3814      0.00000
    176       4.5132      0.00000
    177       4.5724      0.00000
    178       4.6966      0.00000
    179       4.8239      0.00000
    180       4.9852      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.9737      1.00000
      2     -24.9146      1.00000
      3     -24.8808      1.00000
      4     -24.8074      1.00000
      5     -24.7928      1.00000
      6     -24.7737      1.00000
      7     -19.7954      1.00000
      8     -19.7539      1.00000
      9     -19.7301      1.00000
     10     -19.6547      1.00000
     11     -19.6181      1.00000
     12     -19.5756      1.00000
     13     -19.1618      1.00000
     14     -19.0227      1.00000
     15     -18.9806      1.00000
     16     -18.9679      1.00000
     17     -17.1826      1.00000
     18     -17.1696      1.00000
     19     -17.1441      1.00000
     20     -16.8013      1.00000
     21     -16.7680      1.00000
     22     -16.6442      1.00000
     23     -16.6338      1.00000
     24     -16.3545      1.00000
     25     -16.3284      1.00000
     26     -16.0314      1.00000
     27     -15.9909      1.00000
     28     -15.9772      1.00000
     29     -14.7207      1.00000
     30     -14.7062      1.00000
     31     -14.6706      1.00000
     32     -13.2160      1.00000
     33     -13.1864      1.00000
     34     -13.1254      1.00000
     35     -13.1086      1.00000
     36     -12.2185      1.00000
     37     -12.1549      1.00000
     38     -12.1410      1.00000
     39     -11.5206      1.00000
     40     -11.5000      1.00000
     41     -11.4857      1.00000
     42     -11.4682      1.00000
     43     -11.4373      1.00000
     44     -11.3673      1.00000
     45     -10.6219      1.00000
     46     -10.5334      1.00000
     47     -10.3312      1.00000
     48      -9.5705      1.00000
     49      -9.4400      1.00000
     50      -9.3615      1.00000
     51      -9.2731      1.00000
     52      -9.2252      1.00000
     53      -9.1127      1.00000
     54      -9.0901      1.00000
     55      -8.8279      1.00000
     56      -8.7122      1.00000
     57      -8.4650      1.00000
     58      -8.3327      1.00000
     59      -8.3168      1.00000
     60      -8.2471      1.00000
     61      -8.1997      1.00000
     62      -8.1716      1.00000
     63      -7.5579      1.00000
     64      -7.4967      1.00000
     65      -7.4395      1.00000
     66      -7.4036      1.00000
     67      -7.3146      1.00000
     68      -7.2893      1.00000
     69      -7.1202      1.00000
     70      -7.0620      1.00000
     71      -7.0196      1.00000
     72      -6.9640      1.00000
     73      -6.6668      1.00000
     74      -6.6093      1.00000
     75      -6.5914      1.00000
     76      -6.5410      1.00000
     77      -6.5277      1.00000
     78      -6.4491      1.00000
     79      -6.3767      1.00000
     80      -6.3141      1.00000
     81      -6.2431      1.00000
     82      -6.2132      1.00000
     83      -6.1596      1.00000
     84      -6.1093      1.00000
     85      -6.0664      1.00000
     86      -6.0128      1.00000
     87      -5.8839      1.00000
     88      -5.8266      1.00000
     89      -5.7456      1.00000
     90      -5.7331      1.00000
     91      -5.6943      1.00000
     92      -5.6516      1.00000
     93      -5.6101      1.00000
     94      -5.5882      1.00000
     95      -5.5797      1.00000
     96      -5.5541      1.00000
     97      -5.5531      1.00000
     98      -5.5118      1.00000
     99      -5.4712      1.00000
    100      -5.4168      1.00000
    101      -5.3517      1.00000
    102      -5.2655      1.00000
    103      -5.2334      1.00000
    104      -5.1448      1.00000
    105      -5.1035      1.00000
    106      -5.0744      1.00000
    107      -4.9869      1.00000
    108      -4.9433      1.00000
    109      -4.9149      1.00000
    110      -4.8623      1.00000
    111      -4.7764      1.00000
    112      -4.7651      1.00000
    113      -4.7065      1.00000
    114      -4.6355      1.00000
    115      -4.5452      1.00000
    116      -4.4710      1.00000
    117      -4.3597      1.00000
    118      -4.2501      1.00000
    119      -4.2264      1.00000
    120      -4.0981      1.00000
    121      -4.0349      1.00000
    122      -4.0099      1.00000
    123      -3.9679      1.00000
    124      -3.9014      1.00000
    125      -3.8481      1.00000
    126      -3.8256      1.00000
    127      -3.5888      1.00000
    128      -3.5596      1.00000
    129      -3.5383      1.00000
    130      -3.5264      1.00000
    131      -3.4548      1.00000
    132      -3.4019      1.00000
    133      -3.2025      1.00000
    134      -3.1650      1.00000
    135      -3.1346      1.00000
    136      -2.9830      1.00000
    137      -2.8718      1.00000
    138      -2.6815      1.00000
    139      -2.6132      1.00000
    140      -2.5409      1.00000
    141      -2.3465      1.00000
    142      -2.2771      1.00000
    143      -2.2233      1.00000
    144      -2.1867      1.00000
    145      -2.1658      1.00000
    146      -2.1489      1.00000
    147      -2.0377      1.00000
    148      -2.0322      1.00000
    149      -0.3127      0.00000
    150      -0.1561      0.00000
    151      -0.1103      0.00000
    152      -0.0906      0.00000
    153       1.3724      0.00000
    154       1.4499      0.00000
    155       1.5300      0.00000
    156       2.1564      0.00000
    157       2.2187      0.00000
    158       2.2560      0.00000
    159       2.3237      0.00000
    160       2.5254      0.00000
    161       2.5694      0.00000
    162       2.5951      0.00000
    163       2.6313      0.00000
    164       2.8782      0.00000
    165       2.9619      0.00000
    166       3.2137      0.00000
    167       3.4369      0.00000
    168       3.5754      0.00000
    169       3.6829      0.00000
    170       3.9201      0.00000
    171       4.0951      0.00000
    172       4.2451      0.00000
    173       4.3745      0.00000
    174       4.4321      0.00000
    175       4.4989      0.00000
    176       4.6063      0.00000
    177       4.7354      0.00000
    178       4.7760      0.00000
    179       4.8767      0.00000
    180       4.9217      0.00000

 k-point     8 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.9633      1.00000
      2     -24.9244      1.00000
      3     -24.8730      1.00000
      4     -24.8159      1.00000
      5     -24.7972      1.00000
      6     -24.7696      1.00000
      7     -19.7850      1.00000
      8     -19.7475      1.00000
      9     -19.7350      1.00000
     10     -19.6480      1.00000
     11     -19.6320      1.00000
     12     -19.5967      1.00000
     13     -19.1602      1.00000
     14     -19.0222      1.00000
     15     -18.9843      1.00000
     16     -18.9579      1.00000
     17     -17.1915      1.00000
     18     -17.1850      1.00000
     19     -17.0949      1.00000
     20     -16.7923      1.00000
     21     -16.7391      1.00000
     22     -16.6739      1.00000
     23     -16.6528      1.00000
     24     -16.3643      1.00000
     25     -16.3439      1.00000
     26     -16.0192      1.00000
     27     -15.9773      1.00000
     28     -15.9453      1.00000
     29     -14.7244      1.00000
     30     -14.7199      1.00000
     31     -14.6588      1.00000
     32     -13.2141      1.00000
     33     -13.1591      1.00000
     34     -13.1362      1.00000
     35     -13.1087      1.00000
     36     -12.2641      1.00000
     37     -12.1950      1.00000
     38     -12.1656      1.00000
     39     -11.6302      1.00000
     40     -11.5155      1.00000
     41     -11.4596      1.00000
     42     -11.4438      1.00000
     43     -11.4140      1.00000
     44     -11.3883      1.00000
     45     -10.5858      1.00000
     46     -10.5688      1.00000
     47     -10.3236      1.00000
     48      -9.4704      1.00000
     49      -9.4380      1.00000
     50      -9.4100      1.00000
     51      -9.3376      1.00000
     52      -9.2137      1.00000
     53      -9.1113      1.00000
     54      -9.0797      1.00000
     55      -8.7883      1.00000
     56      -8.7279      1.00000
     57      -8.4256      1.00000
     58      -8.2962      1.00000
     59      -8.2887      1.00000
     60      -8.2582      1.00000
     61      -8.1778      1.00000
     62      -8.1645      1.00000
     63      -7.5083      1.00000
     64      -7.4592      1.00000
     65      -7.4107      1.00000
     66      -7.4033      1.00000
     67      -7.3361      1.00000
     68      -7.2743      1.00000
     69      -7.1728      1.00000
     70      -7.0894      1.00000
     71      -6.7976      1.00000
     72      -6.7706      1.00000
     73      -6.7277      1.00000
     74      -6.6897      1.00000
     75      -6.6039      1.00000
     76      -6.5773      1.00000
     77      -6.5168      1.00000
     78      -6.4330      1.00000
     79      -6.3499      1.00000
     80      -6.3380      1.00000
     81      -6.1969      1.00000
     82      -6.1865      1.00000
     83      -6.1630      1.00000
     84      -6.1125      1.00000
     85      -6.0120      1.00000
     86      -6.0057      1.00000
     87      -5.9565      1.00000
     88      -5.9435      1.00000
     89      -5.8884      1.00000
     90      -5.8398      1.00000
     91      -5.8262      1.00000
     92      -5.7508      1.00000
     93      -5.6741      1.00000
     94      -5.6449      1.00000
     95      -5.5771      1.00000
     96      -5.5591      1.00000
     97      -5.5408      1.00000
     98      -5.4738      1.00000
     99      -5.4302      1.00000
    100      -5.3598      1.00000
    101      -5.3177      1.00000
    102      -5.2733      1.00000
    103      -5.2201      1.00000
    104      -5.2130      1.00000
    105      -5.1164      1.00000
    106      -5.0735      1.00000
    107      -5.0349      1.00000
    108      -4.8995      1.00000
    109      -4.8491      1.00000
    110      -4.8069      1.00000
    111      -4.7603      1.00000
    112      -4.6816      1.00000
    113      -4.6333      1.00000
    114      -4.5648      1.00000
    115      -4.5476      1.00000
    116      -4.3648      1.00000
    117      -4.3140      1.00000
    118      -4.2947      1.00000
    119      -4.1857      1.00000
    120      -4.1035      1.00000
    121      -4.0745      1.00000
    122      -4.0302      1.00000
    123      -3.9393      1.00000
    124      -3.8925      1.00000
    125      -3.8614      1.00000
    126      -3.7885      1.00000
    127      -3.6544      1.00000
    128      -3.5909      1.00000
    129      -3.5306      1.00000
    130      -3.5026      1.00000
    131      -3.4835      1.00000
    132      -3.4375      1.00000
    133      -3.3624      1.00000
    134      -3.1641      1.00000
    135      -3.0520      1.00000
    136      -2.9696      1.00000
    137      -2.8964      1.00000
    138      -2.6131      1.00000
    139      -2.6039      1.00000
    140      -2.4871      1.00000
    141      -2.3574      1.00000
    142      -2.3312      1.00000
    143      -2.2826      1.00000
    144      -2.2381      1.00000
    145      -2.2223      1.00000
    146      -2.2094      1.00000
    147      -2.1191      1.00000
    148      -1.9867      1.00000
    149      -0.2973      0.00000
    150      -0.1162      0.00000
    151      -0.0902      0.00000
    152      -0.0819      0.00000
    153       1.3522      0.00000
    154       1.3652      0.00000
    155       1.5731      0.00000
    156       2.1280      0.00000
    157       2.1904      0.00000
    158       2.3107      0.00000
    159       2.5129      0.00000
    160       2.5520      0.00000
    161       2.5810      0.00000
    162       2.5966      0.00000
    163       2.7197      0.00000
    164       2.9384      0.00000
    165       3.0791      0.00000
    166       3.2440      0.00000
    167       3.2667      0.00000
    168       3.3860      0.00000
    169       3.5069      0.00000
    170       3.8713      0.00000
    171       3.9575      0.00000
    172       4.0726      0.00000
    173       4.2410      0.00000
    174       4.3227      0.00000
    175       4.3914      0.00000
    176       4.4771      0.00000
    177       4.5570      0.00000
    178       4.7053      0.00000
    179       4.8352      0.00000
    180       4.9789      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9206      1.00000
      2     -24.8584      1.00000
      3     -24.8178      1.00000
      4     -24.7660      1.00000
      5     -24.7375      1.00000
      6     -24.7124      1.00000
      7     -19.7265      1.00000
      8     -19.6934      1.00000
      9     -19.6452      1.00000
     10     -19.5933      1.00000
     11     -19.5590      1.00000
     12     -19.4994      1.00000
     13     -19.0047      1.00000
     14     -18.9545      1.00000
     15     -18.9354      1.00000
     16     -18.2128      1.00000
     17     -17.1550      1.00000
     18     -17.0966      1.00000
     19     -17.0842      1.00000
     20     -16.5988      1.00000
     21     -16.5349      1.00000
     22     -16.4329      1.00000
     23     -16.4261      1.00000
     24     -16.1220      1.00000
     25     -16.1070      1.00000
     26     -15.9822      1.00000
     27     -15.9566      1.00000
     28     -15.9444      1.00000
     29     -14.6904      1.00000
     30     -14.6249      1.00000
     31     -14.6188      1.00000
     32     -13.1707      1.00000
     33     -13.1583      1.00000
     34     -13.1015      1.00000
     35     -13.0467      1.00000
     36     -12.1625      1.00000
     37     -12.1052      1.00000
     38     -12.0870      1.00000
     39     -11.4582      1.00000
     40     -11.4499      1.00000
     41     -11.4018      1.00000
     42     -11.3862      1.00000
     43     -11.3755      1.00000
     44     -11.2743      1.00000
     45     -10.5863      1.00000
     46     -10.2337      1.00000
     47     -10.2196      1.00000
     48      -9.6172      1.00000
     49      -9.2858      1.00000
     50      -9.2643      1.00000
     51      -9.1453      1.00000
     52      -9.1374      1.00000
     53      -8.9435      1.00000
     54      -8.8692      1.00000
     55      -8.8625      1.00000
     56      -8.5912      1.00000
     57      -8.4356      1.00000
     58      -8.3010      1.00000
     59      -8.2882      1.00000
     60      -8.2079      1.00000
     61      -8.1828      1.00000
     62      -8.1017      1.00000
     63      -7.5103      1.00000
     64      -7.1662      1.00000
     65      -7.1548      1.00000
     66      -6.9500      1.00000
     67      -6.9020      1.00000
     68      -6.8822      1.00000
     69      -6.7727      1.00000
     70      -6.7526      1.00000
     71      -6.4596      1.00000
     72      -6.4131      1.00000
     73      -6.1379      1.00000
     74      -6.0986      1.00000
     75      -6.0707      1.00000
     76      -6.0024      1.00000
     77      -5.8914      1.00000
     78      -5.8315      1.00000
     79      -5.7431      1.00000
     80      -5.7058      1.00000
     81      -5.6838      1.00000
     82      -5.6724      1.00000
     83      -5.6087      1.00000
     84      -5.5696      1.00000
     85      -5.5547      1.00000
     86      -5.5442      1.00000
     87      -5.5091      1.00000
     88      -5.4830      1.00000
     89      -5.4225      1.00000
     90      -5.3293      1.00000
     91      -5.2846      1.00000
     92      -5.2100      1.00000
     93      -5.1628      1.00000
     94      -5.1554      1.00000
     95      -4.9774      1.00000
     96      -4.9723      1.00000
     97      -4.9247      1.00000
     98      -4.8997      1.00000
     99      -4.8873      1.00000
    100      -4.8468      1.00000
    101      -4.8261      1.00000
    102      -4.7657      1.00000
    103      -4.6539      1.00000
    104      -4.5581      1.00000
    105      -4.4777      1.00000
    106      -4.3337      1.00000
    107      -4.3117      1.00000
    108      -4.2778      1.00000
    109      -4.2429      1.00000
    110      -4.0730      1.00000
    111      -3.9441      1.00000
    112      -3.8430      1.00000
    113      -3.7987      1.00000
    114      -3.5759      1.00000
    115      -3.4760      1.00000
    116      -3.3637      1.00000
    117      -2.8391      1.00000
    118      -2.7049      1.00000
    119      -2.6355      1.00000
    120      -1.6797      1.00000
    121      -1.6580      1.00000
    122      -1.5874      1.00000
    123      -1.5845      1.00000
    124      -1.4856      0.54483
    125      -1.4472      0.00000
    126      -1.3587      0.00000
    127      -1.3117      0.00000
    128      -1.2237      0.00000
    129      -1.1007      0.00000
    130      -1.0854      0.00000
    131      -1.0427      0.00000
    132      -0.9480      0.00000
    133      -0.9274      0.00000
    134      -0.8951      0.00000
    135      -0.8612      0.00000
    136      -0.2902      0.00000
    137      -0.1785      0.00000
    138      -0.1376      0.00000
    139      -0.1208      0.00000
    140      -0.1086      0.00000
    141      -0.0974      0.00000
    142       0.1078      0.00000
    143       0.1955      0.00000
    144       0.2021      0.00000
    145       0.2446      0.00000
    146       0.3035      0.00000
    147       0.3860      0.00000
    148       0.4133      0.00000
    149       0.4427      0.00000
    150       0.4805      0.00000
    151       0.5565      0.00000
    152       1.1243      0.00000
    153       1.6464      0.00000
    154       1.7455      0.00000
    155       1.7743      0.00000
    156       2.3521      0.00000
    157       2.4111      0.00000
    158       2.4789      0.00000
    159       2.4818      0.00000
    160       2.6215      0.00000
    161       2.6903      0.00000
    162       2.7038      0.00000
    163       3.1594      0.00000
    164       3.2449      0.00000
    165       3.2773      0.00000
    166       3.3466      0.00000
    167       3.5177      0.00000
    168       3.7620      0.00000
    169       4.0806      0.00000
    170       4.1744      0.00000
    171       4.2514      0.00000
    172       4.3132      0.00000
    173       4.5934      0.00000
    174       4.6754      0.00000
    175       4.7232      0.00000
    176       4.8931      0.00000
    177       4.9670      0.00000
    178       5.0222      0.00000
    179       5.0623      0.00000
    180       5.2348      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9094      1.00000
      2     -24.8701      1.00000
      3     -24.8109      1.00000
      4     -24.7642      1.00000
      5     -24.7495      1.00000
      6     -24.7089      1.00000
      7     -19.7160      1.00000
      8     -19.6874      1.00000
      9     -19.6611      1.00000
     10     -19.5841      1.00000
     11     -19.5596      1.00000
     12     -19.5225      1.00000
     13     -19.0009      1.00000
     14     -18.9513      1.00000
     15     -18.9379      1.00000
     16     -18.2117      1.00000
     17     -17.1440      1.00000
     18     -17.0994      1.00000
     19     -17.0732      1.00000
     20     -16.5925      1.00000
     21     -16.5112      1.00000
     22     -16.4561      1.00000
     23     -16.4486      1.00000
     24     -16.1577      1.00000
     25     -16.1027      1.00000
     26     -15.9827      1.00000
     27     -15.9324      1.00000
     28     -15.8962      1.00000
     29     -14.6751      1.00000
     30     -14.6369      1.00000
     31     -14.6192      1.00000
     32     -13.1509      1.00000
     33     -13.1402      1.00000
     34     -13.1015      1.00000
     35     -13.0787      1.00000
     36     -12.2049      1.00000
     37     -12.1426      1.00000
     38     -12.1279      1.00000
     39     -11.4682      1.00000
     40     -11.4371      1.00000
     41     -11.4124      1.00000
     42     -11.3957      1.00000
     43     -11.3645      1.00000
     44     -11.3102      1.00000
     45     -10.5217      1.00000
     46     -10.3350      1.00000
     47     -10.2710      1.00000
     48      -9.4276      1.00000
     49      -9.3091      1.00000
     50      -9.2523      1.00000
     51      -9.1730      1.00000
     52      -9.1335      1.00000
     53      -8.9625      1.00000
     54      -8.8584      1.00000
     55      -8.8356      1.00000
     56      -8.6587      1.00000
     57      -8.3982      1.00000
     58      -8.2709      1.00000
     59      -8.2605      1.00000
     60      -8.1962      1.00000
     61      -8.1645      1.00000
     62      -8.1194      1.00000
     63      -7.4012      1.00000
     64      -7.2768      1.00000
     65      -7.2326      1.00000
     66      -7.0411      1.00000
     67      -6.8143      1.00000
     68      -6.7904      1.00000
     69      -6.5780      1.00000
     70      -6.5082      1.00000
     71      -6.3606      1.00000
     72      -6.2806      1.00000
     73      -6.1703      1.00000
     74      -6.1328      1.00000
     75      -6.0688      1.00000
     76      -6.0518      1.00000
     77      -5.9436      1.00000
     78      -5.8206      1.00000
     79      -5.7913      1.00000
     80      -5.7438      1.00000
     81      -5.7322      1.00000
     82      -5.6905      1.00000
     83      -5.6686      1.00000
     84      -5.5845      1.00000
     85      -5.5604      1.00000
     86      -5.5506      1.00000
     87      -5.5221      1.00000
     88      -5.4985      1.00000
     89      -5.4415      1.00000
     90      -5.3989      1.00000
     91      -5.3697      1.00000
     92      -5.3340      1.00000
     93      -5.2839      1.00000
     94      -5.2504      1.00000
     95      -5.1853      1.00000
     96      -5.1287      1.00000
     97      -5.0704      1.00000
     98      -4.8475      1.00000
     99      -4.7933      1.00000
    100      -4.7561      1.00000
    101      -4.7381      1.00000
    102      -4.6719      1.00000
    103      -4.6320      1.00000
    104      -4.5121      1.00000
    105      -4.4436      1.00000
    106      -4.3103      1.00000
    107      -4.2537      1.00000
    108      -4.1527      1.00000
    109      -4.1020      1.00000
    110      -4.0330      1.00000
    111      -3.8514      1.00000
    112      -3.8267      1.00000
    113      -3.7884      1.00000
    114      -3.6207      1.00000
    115      -3.5270      1.00000
    116      -3.4069      1.00000
    117      -2.8119      1.00000
    118      -2.7381      1.00000
    119      -2.6813      1.00000
    120      -1.8160      1.00000
    121      -1.7551      1.00000
    122      -1.6821      1.00000
    123      -1.6579      1.00000
    124      -1.5590      1.00000
    125      -1.3541      0.00000
    126      -1.2911      0.00000
    127      -1.2517      0.00000
    128      -1.1649      0.00000
    129      -1.1125      0.00000
    130      -1.0906      0.00000
    131      -1.0542      0.00000
    132      -0.9969      0.00000
    133      -0.9795      0.00000
    134      -0.8071      0.00000
    135      -0.7451      0.00000
    136      -0.2974      0.00000
    137      -0.1874      0.00000
    138      -0.1541      0.00000
    139      -0.1415      0.00000
    140      -0.0515      0.00000
    141      -0.0143      0.00000
    142       0.0675      0.00000
    143       0.1508      0.00000
    144       0.1841      0.00000
    145       0.2153      0.00000
    146       0.2653      0.00000
    147       0.3482      0.00000
    148       0.4378      0.00000
    149       0.4862      0.00000
    150       0.5138      0.00000
    151       0.6069      0.00000
    152       1.1462      0.00000
    153       1.6537      0.00000
    154       1.6928      0.00000
    155       1.7382      0.00000
    156       2.3366      0.00000
    157       2.3924      0.00000
    158       2.4128      0.00000
    159       2.6330      0.00000
    160       2.6622      0.00000
    161       2.6755      0.00000
    162       2.6850      0.00000
    163       3.1960      0.00000
    164       3.2866      0.00000
    165       3.3852      0.00000
    166       3.4864      0.00000
    167       3.5843      0.00000
    168       3.6626      0.00000
    169       3.7675      0.00000
    170       3.9118      0.00000
    171       4.1563      0.00000
    172       4.3012      0.00000
    173       4.4422      0.00000
    174       4.4867      0.00000
    175       4.6074      0.00000
    176       4.6729      0.00000
    177       4.8117      0.00000
    178       4.8711      0.00000
    179       5.0485      0.00000
    180       5.1649      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.9203      1.00000
      2     -24.8590      1.00000
      3     -24.8186      1.00000
      4     -24.7632      1.00000
      5     -24.7390      1.00000
      6     -24.7126      1.00000
      7     -19.7244      1.00000
      8     -19.6896      1.00000
      9     -19.6613      1.00000
     10     -19.5884      1.00000
     11     -19.5440      1.00000
     12     -19.5090      1.00000
     13     -19.0027      1.00000
     14     -18.9498      1.00000
     15     -18.9430      1.00000
     16     -18.2128      1.00000
     17     -17.1403      1.00000
     18     -17.1007      1.00000
     19     -17.0944      1.00000
     20     -16.5881      1.00000
     21     -16.5424      1.00000
     22     -16.4368      1.00000
     23     -16.4245      1.00000
     24     -16.1200      1.00000
     25     -16.1059      1.00000
     26     -15.9850      1.00000
     27     -15.9590      1.00000
     28     -15.9465      1.00000
     29     -14.6721      1.00000
     30     -14.6347      1.00000
     31     -14.6215      1.00000
     32     -13.1733      1.00000
     33     -13.1245      1.00000
     34     -13.1010      1.00000
     35     -13.0868      1.00000
     36     -12.1620      1.00000
     37     -12.1017      1.00000
     38     -12.0928      1.00000
     39     -11.4438      1.00000
     40     -11.4141      1.00000
     41     -11.3996      1.00000
     42     -11.3877      1.00000
     43     -11.3660      1.00000
     44     -11.3211      1.00000
     45     -10.5021      1.00000
     46     -10.3902      1.00000
     47     -10.2284      1.00000
     48      -9.4015      1.00000
     49      -9.3499      1.00000
     50      -9.2801      1.00000
     51      -9.1519      1.00000
     52      -9.1091      1.00000
     53      -9.0256      1.00000
     54      -8.9332      1.00000
     55      -8.7659      1.00000
     56      -8.6583      1.00000
     57      -8.4352      1.00000
     58      -8.3020      1.00000
     59      -8.2868      1.00000
     60      -8.2026      1.00000
     61      -8.1478      1.00000
     62      -8.1396      1.00000
     63      -7.3601      1.00000
     64      -7.2010      1.00000
     65      -7.1432      1.00000
     66      -7.0621      1.00000
     67      -6.9655      1.00000
     68      -6.8794      1.00000
     69      -6.8172      1.00000
     70      -6.6282      1.00000
     71      -6.4624      1.00000
     72      -6.4131      1.00000
     73      -6.1479      1.00000
     74      -6.1086      1.00000
     75      -6.0764      1.00000
     76      -5.9239      1.00000
     77      -5.8579      1.00000
     78      -5.8308      1.00000
     79      -5.8023      1.00000
     80      -5.7383      1.00000
     81      -5.6972      1.00000
     82      -5.6721      1.00000
     83      -5.6596      1.00000
     84      -5.5801      1.00000
     85      -5.5608      1.00000
     86      -5.5486      1.00000
     87      -5.4705      1.00000
     88      -5.4507      1.00000
     89      -5.4013      1.00000
     90      -5.3219      1.00000
     91      -5.3007      1.00000
     92      -5.2052      1.00000
     93      -5.1500      1.00000
     94      -5.1248      1.00000
     95      -5.0133      1.00000
     96      -4.9769      1.00000
     97      -4.9260      1.00000
     98      -4.8880      1.00000
     99      -4.8775      1.00000
    100      -4.8590      1.00000
    101      -4.8247      1.00000
    102      -4.7614      1.00000
    103      -4.6544      1.00000
    104      -4.5730      1.00000
    105      -4.5076      1.00000
    106      -4.3713      1.00000
    107      -4.2997      1.00000
    108      -4.2448      1.00000
    109      -4.2343      1.00000
    110      -4.1500      1.00000
    111      -3.9094      1.00000
    112      -3.8106      1.00000
    113      -3.6537      1.00000
    114      -3.5985      1.00000
    115      -3.4967      1.00000
    116      -3.4218      1.00000
    117      -2.7894      1.00000
    118      -2.7525      1.00000
    119      -2.6889      1.00000
    120      -1.6461      1.00000
    121      -1.6139      1.00000
    122      -1.6022      1.00000
    123      -1.5785      1.00000
    124      -1.5483      1.00000
    125      -1.4638      0.00150
    126      -1.3255      0.00000
    127      -1.2567      0.00000
    128      -1.1797      0.00000
    129      -1.1503      0.00000
    130      -1.0918      0.00000
    131      -1.0536      0.00000
    132      -0.9584      0.00000
    133      -0.9228      0.00000
    134      -0.8960      0.00000
    135      -0.8801      0.00000
    136      -0.2945      0.00000
    137      -0.1781      0.00000
    138      -0.1353      0.00000
    139      -0.1320      0.00000
    140      -0.0995      0.00000
    141      -0.0838      0.00000
    142       0.1191      0.00000
    143       0.1859      0.00000
    144       0.2025      0.00000
    145       0.2521      0.00000
    146       0.2800      0.00000
    147       0.3911      0.00000
    148       0.4142      0.00000
    149       0.4363      0.00000
    150       0.4999      0.00000
    151       0.5410      0.00000
    152       1.1231      0.00000
    153       1.6723      0.00000
    154       1.7216      0.00000
    155       1.7766      0.00000
    156       2.3884      0.00000
    157       2.4527      0.00000
    158       2.4631      0.00000
    159       2.5707      0.00000
    160       2.6371      0.00000
    161       2.6809      0.00000
    162       2.6929      0.00000
    163       2.7674      0.00000
    164       3.0762      0.00000
    165       3.2137      0.00000
    166       3.6728      0.00000
    167       3.8055      0.00000
    168       3.8744      0.00000
    169       4.0418      0.00000
    170       4.2142      0.00000
    171       4.2527      0.00000
    172       4.4358      0.00000
    173       4.5135      0.00000
    174       4.6832      0.00000
    175       4.7495      0.00000
    176       4.8304      0.00000
    177       4.8561      0.00000
    178       4.9838      0.00000
    179       5.0792      0.00000
    180       5.2321      0.00000

 k-point     4 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.9093      1.00000
      2     -24.8699      1.00000
      3     -24.8121      1.00000
      4     -24.7613      1.00000
      5     -24.7511      1.00000
      6     -24.7091      1.00000
      7     -19.7147      1.00000
      8     -19.6896      1.00000
      9     -19.6615      1.00000
     10     -19.5815      1.00000
     11     -19.5602      1.00000
     12     -19.5230      1.00000
     13     -18.9995      1.00000
     14     -18.9545      1.00000
     15     -18.9366      1.00000
     16     -18.2117      1.00000
     17     -17.1292      1.00000
     18     -17.1164      1.00000
     19     -17.0702      1.00000
     20     -16.5947      1.00000
     21     -16.5091      1.00000
     22     -16.4545      1.00000
     23     -16.4485      1.00000
     24     -16.1587      1.00000
     25     -16.1067      1.00000
     26     -15.9796      1.00000
     27     -15.9395      1.00000
     28     -15.8903      1.00000
     29     -14.6642      1.00000
     30     -14.6439      1.00000
     31     -14.6211      1.00000
     32     -13.1531      1.00000
     33     -13.1274      1.00000
     34     -13.1018      1.00000
     35     -13.0922      1.00000
     36     -12.2057      1.00000
     37     -12.1505      1.00000
     38     -12.1183      1.00000
     39     -11.4779      1.00000
     40     -11.4347      1.00000
     41     -11.4078      1.00000
     42     -11.3734      1.00000
     43     -11.3576      1.00000
     44     -11.3335      1.00000
     45     -10.4844      1.00000
     46     -10.3686      1.00000
     47     -10.2925      1.00000
     48      -9.3755      1.00000
     49      -9.3129      1.00000
     50      -9.2493      1.00000
     51      -9.2026      1.00000
     52      -9.1515      1.00000
     53      -8.9494      1.00000
     54      -8.8766      1.00000
     55      -8.7854      1.00000
     56      -8.6957      1.00000
     57      -8.3965      1.00000
     58      -8.2703      1.00000
     59      -8.2574      1.00000
     60      -8.1906      1.00000
     61      -8.1660      1.00000
     62      -8.1272      1.00000
     63      -7.3833      1.00000
     64      -7.2792      1.00000
     65      -7.1943      1.00000
     66      -7.1138      1.00000
     67      -6.8239      1.00000
     68      -6.7980      1.00000
     69      -6.5504      1.00000
     70      -6.4821      1.00000
     71      -6.3706      1.00000
     72      -6.2863      1.00000
     73      -6.1628      1.00000
     74      -6.1336      1.00000
     75      -6.0690      1.00000
     76      -6.0285      1.00000
     77      -5.9498      1.00000
     78      -5.8310      1.00000
     79      -5.7854      1.00000
     80      -5.7491      1.00000
     81      -5.7397      1.00000
     82      -5.6805      1.00000
     83      -5.6564      1.00000
     84      -5.6041      1.00000
     85      -5.5632      1.00000
     86      -5.5588      1.00000
     87      -5.5143      1.00000
     88      -5.4936      1.00000
     89      -5.4649      1.00000
     90      -5.3928      1.00000
     91      -5.3683      1.00000
     92      -5.3462      1.00000
     93      -5.2983      1.00000
     94      -5.2373      1.00000
     95      -5.1653      1.00000
     96      -5.1398      1.00000
     97      -5.0547      1.00000
     98      -4.8587      1.00000
     99      -4.7864      1.00000
    100      -4.7634      1.00000
    101      -4.7427      1.00000
    102      -4.6718      1.00000
    103      -4.5939      1.00000
    104      -4.5297      1.00000
    105      -4.4793      1.00000
    106      -4.3109      1.00000
    107      -4.2428      1.00000
    108      -4.1569      1.00000
    109      -4.1036      1.00000
    110      -4.0177      1.00000
    111      -3.8792      1.00000
    112      -3.7851      1.00000
    113      -3.7391      1.00000
    114      -3.6450      1.00000
    115      -3.5424      1.00000
    116      -3.4222      1.00000
    117      -2.7862      1.00000
    118      -2.7531      1.00000
    119      -2.7005      1.00000
    120      -1.7940      1.00000
    121      -1.7539      1.00000
    122      -1.7218      1.00000
    123      -1.6392      1.00000
    124      -1.5373      1.00000
    125      -1.3820      0.00000
    126      -1.3037      0.00000
    127      -1.2364      0.00000
    128      -1.1541      0.00000
    129      -1.1183      0.00000
    130      -1.0801      0.00000
    131      -1.0617      0.00000
    132      -1.0052      0.00000
    133      -0.9719      0.00000
    134      -0.8070      0.00000
    135      -0.7429      0.00000
    136      -0.3007      0.00000
    137      -0.1892      0.00000
    138      -0.1519      0.00000
    139      -0.1389      0.00000
    140      -0.0476      0.00000
    141      -0.0172      0.00000
    142       0.0633      0.00000
    143       0.1758      0.00000
    144       0.1847      0.00000
    145       0.2208      0.00000
    146       0.2440      0.00000
    147       0.3486      0.00000
    148       0.4343      0.00000
    149       0.4940      0.00000
    150       0.5082      0.00000
    151       0.5988      0.00000
    152       1.1446      0.00000
    153       1.6504      0.00000
    154       1.6939      0.00000
    155       1.7423      0.00000
    156       2.3401      0.00000
    157       2.3778      0.00000
    158       2.4285      0.00000
    159       2.6423      0.00000
    160       2.6667      0.00000
    161       2.6742      0.00000
    162       2.7389      0.00000
    163       3.0459      0.00000
    164       3.2038      0.00000
    165       3.3903      0.00000
    166       3.4841      0.00000
    167       3.5378      0.00000
    168       3.7576      0.00000
    169       3.8726      0.00000
    170       3.9904      0.00000
    171       4.2394      0.00000
    172       4.3627      0.00000
    173       4.4489      0.00000
    174       4.4830      0.00000
    175       4.6036      0.00000
    176       4.6671      0.00000
    177       4.7778      0.00000
    178       4.8524      0.00000
    179       4.9868      0.00000
    180       5.1658      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.9203      1.00000
      2     -24.8583      1.00000
      3     -24.8202      1.00000
      4     -24.7605      1.00000
      5     -24.7409      1.00000
      6     -24.7125      1.00000
      7     -19.7269      1.00000
      8     -19.6782      1.00000
      9     -19.6702      1.00000
     10     -19.5923      1.00000
     11     -19.5346      1.00000
     12     -19.5142      1.00000
     13     -19.0010      1.00000
     14     -18.9587      1.00000
     15     -18.9359      1.00000
     16     -18.2129      1.00000
     17     -17.1307      1.00000
     18     -17.1207      1.00000
     19     -17.0836      1.00000
     20     -16.5790      1.00000
     21     -16.5497      1.00000
     22     -16.4355      1.00000
     23     -16.4293      1.00000
     24     -16.1237      1.00000
     25     -16.1010      1.00000
     26     -15.9853      1.00000
     27     -15.9588      1.00000
     28     -15.9464      1.00000
     29     -14.6612      1.00000
     30     -14.6475      1.00000
     31     -14.6191      1.00000
     32     -13.1635      1.00000
     33     -13.1299      1.00000
     34     -13.1027      1.00000
     35     -13.0909      1.00000
     36     -12.1616      1.00000
     37     -12.1075      1.00000
     38     -12.0876      1.00000
     39     -11.4262      1.00000
     40     -11.4093      1.00000
     41     -11.4053      1.00000
     42     -11.3988      1.00000
     43     -11.3675      1.00000
     44     -11.3229      1.00000
     45     -10.5029      1.00000
     46     -10.3853      1.00000
     47     -10.2376      1.00000
     48      -9.3938      1.00000
     49      -9.3423      1.00000
     50      -9.2929      1.00000
     51      -9.1736      1.00000
     52      -9.0995      1.00000
     53      -9.0016      1.00000
     54      -8.9383      1.00000
     55      -8.7483      1.00000
     56      -8.6817      1.00000
     57      -8.4341      1.00000
     58      -8.3014      1.00000
     59      -8.2889      1.00000
     60      -8.1830      1.00000
     61      -8.1794      1.00000
     62      -8.1262      1.00000
     63      -7.3595      1.00000
     64      -7.2243      1.00000
     65      -7.1542      1.00000
     66      -7.0317      1.00000
     67      -6.9489      1.00000
     68      -6.8862      1.00000
     69      -6.8071      1.00000
     70      -6.6381      1.00000
     71      -6.5016      1.00000
     72      -6.3802      1.00000
     73      -6.1338      1.00000
     74      -6.1155      1.00000
     75      -6.0816      1.00000
     76      -5.9178      1.00000
     77      -5.8491      1.00000
     78      -5.8201      1.00000
     79      -5.8037      1.00000
     80      -5.7691      1.00000
     81      -5.7348      1.00000
     82      -5.6996      1.00000
     83      -5.6317      1.00000
     84      -5.5633      1.00000
     85      -5.5497      1.00000
     86      -5.5477      1.00000
     87      -5.4617      1.00000
     88      -5.4439      1.00000
     89      -5.4053      1.00000
     90      -5.3118      1.00000
     91      -5.2935      1.00000
     92      -5.2004      1.00000
     93      -5.1372      1.00000
     94      -5.1306      1.00000
     95      -5.0375      1.00000
     96      -4.9669      1.00000
     97      -4.9242      1.00000
     98      -4.9152      1.00000
     99      -4.8705      1.00000
    100      -4.8618      1.00000
    101      -4.8151      1.00000
    102      -4.7673      1.00000
    103      -4.6808      1.00000
    104      -4.5591      1.00000
    105      -4.4857      1.00000
    106      -4.3801      1.00000
    107      -4.2963      1.00000
    108      -4.2611      1.00000
    109      -4.2234      1.00000
    110      -4.1445      1.00000
    111      -3.9042      1.00000
    112      -3.8045      1.00000
    113      -3.6303      1.00000
    114      -3.5960      1.00000
    115      -3.5581      1.00000
    116      -3.4052      1.00000
    117      -2.7930      1.00000
    118      -2.7780      1.00000
    119      -2.6472      1.00000
    120      -1.6595      1.00000
    121      -1.6339      1.00000
    122      -1.5989      1.00000
    123      -1.5824      1.00000
    124      -1.5062      0.99902
    125      -1.4839      0.45298
    126      -1.3263      0.00000
    127      -1.2783      0.00000
    128      -1.1682      0.00000
    129      -1.1103      0.00000
    130      -1.0897      0.00000
    131      -1.0705      0.00000
    132      -0.9654      0.00000
    133      -0.9168      0.00000
    134      -0.8963      0.00000
    135      -0.8837      0.00000
    136      -0.2968      0.00000
    137      -0.1742      0.00000
    138      -0.1539      0.00000
    139      -0.1407      0.00000
    140      -0.0906      0.00000
    141      -0.0740      0.00000
    142       0.1162      0.00000
    143       0.1972      0.00000
    144       0.2200      0.00000
    145       0.2330      0.00000
    146       0.2733      0.00000
    147       0.3863      0.00000
    148       0.4096      0.00000
    149       0.4646      0.00000
    150       0.4905      0.00000
    151       0.5347      0.00000
    152       1.1234      0.00000
    153       1.6967      0.00000
    154       1.7215      0.00000
    155       1.7475      0.00000
    156       2.4080      0.00000
    157       2.4095      0.00000
    158       2.4908      0.00000
    159       2.5914      0.00000
    160       2.6370      0.00000
    161       2.6615      0.00000
    162       2.7049      0.00000
    163       2.7308      0.00000
    164       3.0823      0.00000
    165       3.3171      0.00000
    166       3.7002      0.00000
    167       3.7184      0.00000
    168       3.8054      0.00000
    169       3.9667      0.00000
    170       4.2045      0.00000
    171       4.2384      0.00000
    172       4.4433      0.00000
    173       4.6158      0.00000
    174       4.7802      0.00000
    175       4.8309      0.00000
    176       4.8791      0.00000
    177       4.9018      0.00000
    178       5.0148      0.00000
    179       5.0557      0.00000
    180       5.1208      0.00000

 k-point     6 :       0.3333    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.9093      1.00000
      2     -24.8700      1.00000
      3     -24.8118      1.00000
      4     -24.7622      1.00000
      5     -24.7505      1.00000
      6     -24.7090      1.00000
      7     -19.7159      1.00000
      8     -19.6862      1.00000
      9     -19.6637      1.00000
     10     -19.5832      1.00000
     11     -19.5573      1.00000
     12     -19.5243      1.00000
     13     -19.0002      1.00000
     14     -18.9513      1.00000
     15     -18.9387      1.00000
     16     -18.2117      1.00000
     17     -17.1410      1.00000
     18     -17.1012      1.00000
     19     -17.0739      1.00000
     20     -16.5882      1.00000
     21     -16.5146      1.00000
     22     -16.4555      1.00000
     23     -16.4499      1.00000
     24     -16.1574      1.00000
     25     -16.1016      1.00000
     26     -15.9918      1.00000
     27     -15.9278      1.00000
     28     -15.8941      1.00000
     29     -14.6696      1.00000
     30     -14.6378      1.00000
     31     -14.6224      1.00000
     32     -13.1502      1.00000
     33     -13.1286      1.00000
     34     -13.1022      1.00000
     35     -13.0925      1.00000
     36     -12.2069      1.00000
     37     -12.1405      1.00000
     38     -12.1269      1.00000
     39     -11.4817      1.00000
     40     -11.4286      1.00000
     41     -11.4142      1.00000
     42     -11.3756      1.00000
     43     -11.3565      1.00000
     44     -11.3294      1.00000
     45     -10.4894      1.00000
     46     -10.3686      1.00000
     47     -10.2868      1.00000
     48      -9.3729      1.00000
     49      -9.3160      1.00000
     50      -9.2427      1.00000
     51      -9.2050      1.00000
     52      -9.1531      1.00000
     53      -8.9549      1.00000
     54      -8.8737      1.00000
     55      -8.7928      1.00000
     56      -8.6882      1.00000
     57      -8.3972      1.00000
     58      -8.2695      1.00000
     59      -8.2590      1.00000
     60      -8.1970      1.00000
     61      -8.1542      1.00000
     62      -8.1307      1.00000
     63      -7.3800      1.00000
     64      -7.2801      1.00000
     65      -7.1977      1.00000
     66      -7.1205      1.00000
     67      -6.8309      1.00000
     68      -6.7866      1.00000
     69      -6.5464      1.00000
     70      -6.4651      1.00000
     71      -6.3737      1.00000
     72      -6.2975      1.00000
     73      -6.1820      1.00000
     74      -6.1279      1.00000
     75      -6.0705      1.00000
     76      -6.0215      1.00000
     77      -5.9375      1.00000
     78      -5.8272      1.00000
     79      -5.7954      1.00000
     80      -5.7603      1.00000
     81      -5.7278      1.00000
     82      -5.6953      1.00000
     83      -5.6547      1.00000
     84      -5.5960      1.00000
     85      -5.5654      1.00000
     86      -5.5580      1.00000
     87      -5.5060      1.00000
     88      -5.4863      1.00000
     89      -5.4539      1.00000
     90      -5.4049      1.00000
     91      -5.3849      1.00000
     92      -5.3438      1.00000
     93      -5.3087      1.00000
     94      -5.2473      1.00000
     95      -5.1625      1.00000
     96      -5.1111      1.00000
     97      -5.0631      1.00000
     98      -4.8490      1.00000
     99      -4.7982      1.00000
    100      -4.7607      1.00000
    101      -4.7308      1.00000
    102      -4.6868      1.00000
    103      -4.6209      1.00000
    104      -4.5099      1.00000
    105      -4.4389      1.00000
    106      -4.3076      1.00000
    107      -4.2673      1.00000
    108      -4.1549      1.00000
    109      -4.1232      1.00000
    110      -4.0247      1.00000
    111      -3.8569      1.00000
    112      -3.7942      1.00000
    113      -3.7502      1.00000
    114      -3.6391      1.00000
    115      -3.5376      1.00000
    116      -3.4165      1.00000
    117      -2.8024      1.00000
    118      -2.7566      1.00000
    119      -2.6837      1.00000
    120      -1.8074      1.00000
    121      -1.7543      1.00000
    122      -1.6959      1.00000
    123      -1.6492      1.00000
    124      -1.5638      1.00000
    125      -1.3552      0.00000
    126      -1.2840      0.00000
    127      -1.2302      0.00000
    128      -1.1584      0.00000
    129      -1.1247      0.00000
    130      -1.1052      0.00000
    131      -1.0504      0.00000
    132      -1.0027      0.00000
    133      -0.9721      0.00000
    134      -0.8127      0.00000
    135      -0.7433      0.00000
    136      -0.2993      0.00000
    137      -0.1858      0.00000
    138      -0.1584      0.00000
    139      -0.1407      0.00000
    140      -0.0588      0.00000
    141      -0.0031      0.00000
    142       0.0673      0.00000
    143       0.1483      0.00000
    144       0.1823      0.00000
    145       0.2246      0.00000
    146       0.2561      0.00000
    147       0.3508      0.00000
    148       0.4360      0.00000
    149       0.4970      0.00000
    150       0.5050      0.00000
    151       0.6082      0.00000
    152       1.1452      0.00000
    153       1.6410      0.00000
    154       1.6977      0.00000
    155       1.7460      0.00000
    156       2.3345      0.00000
    157       2.3893      0.00000
    158       2.4173      0.00000
    159       2.6408      0.00000
    160       2.6658      0.00000
    161       2.6792      0.00000
    162       2.7435      0.00000
    163       3.0359      0.00000
    164       3.2139      0.00000
    165       3.3404      0.00000
    166       3.5182      0.00000
    167       3.6731      0.00000
    168       3.7620      0.00000
    169       3.8440      0.00000
    170       3.9044      0.00000
    171       4.1495      0.00000
    172       4.2929      0.00000
    173       4.4338      0.00000
    174       4.5718      0.00000
    175       4.5871      0.00000
    176       4.6630      0.00000
    177       4.7720      0.00000
    178       4.8965      0.00000
    179       5.0505      0.00000
    180       5.2127      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.9202      1.00000
      2     -24.8595      1.00000
      3     -24.8181      1.00000
      4     -24.7632      1.00000
      5     -24.7393      1.00000
      6     -24.7124      1.00000
      7     -19.7238      1.00000
      8     -19.6903      1.00000
      9     -19.6622      1.00000
     10     -19.5840      1.00000
     11     -19.5487      1.00000
     12     -19.5075      1.00000
     13     -19.0023      1.00000
     14     -18.9520      1.00000
     15     -18.9412      1.00000
     16     -18.2128      1.00000
     17     -17.1371      1.00000
     18     -17.1107      1.00000
     19     -17.0876      1.00000
     20     -16.5880      1.00000
     21     -16.5428      1.00000
     22     -16.4359      1.00000
     23     -16.4250      1.00000
     24     -16.1202      1.00000
     25     -16.1054      1.00000
     26     -15.9848      1.00000
     27     -15.9618      1.00000
     28     -15.9443      1.00000
     29     -14.6673      1.00000
     30     -14.6444      1.00000
     31     -14.6165      1.00000
     32     -13.1664      1.00000
     33     -13.1367      1.00000
     34     -13.1014      1.00000
     35     -13.0813      1.00000
     36     -12.1619      1.00000
     37     -12.1029      1.00000
     38     -12.0918      1.00000
     39     -11.4374      1.00000
     40     -11.4133      1.00000
     41     -11.4030      1.00000
     42     -11.3841      1.00000
     43     -11.3779      1.00000
     44     -11.3165      1.00000
     45     -10.4971      1.00000
     46     -10.3993      1.00000
     47     -10.2248      1.00000
     48      -9.3963      1.00000
     49      -9.3467      1.00000
     50      -9.2890      1.00000
     51      -9.1546      1.00000
     52      -9.1145      1.00000
     53      -9.0153      1.00000
     54      -8.9306      1.00000
     55      -8.7718      1.00000
     56      -8.6566      1.00000
     57      -8.4353      1.00000
     58      -8.3019      1.00000
     59      -8.2866      1.00000
     60      -8.2003      1.00000
     61      -8.1569      1.00000
     62      -8.1329      1.00000
     63      -7.3580      1.00000
     64      -7.2036      1.00000
     65      -7.1415      1.00000
     66      -7.0624      1.00000
     67      -6.9672      1.00000
     68      -6.8786      1.00000
     69      -6.8197      1.00000
     70      -6.6263      1.00000
     71      -6.4638      1.00000
     72      -6.4100      1.00000
     73      -6.1449      1.00000
     74      -6.1106      1.00000
     75      -6.0751      1.00000
     76      -5.9229      1.00000
     77      -5.8628      1.00000
     78      -5.8368      1.00000
     79      -5.7916      1.00000
     80      -5.7458      1.00000
     81      -5.6970      1.00000
     82      -5.6887      1.00000
     83      -5.6429      1.00000
     84      -5.5744      1.00000
     85      -5.5616      1.00000
     86      -5.5493      1.00000
     87      -5.4823      1.00000
     88      -5.4372      1.00000
     89      -5.3946      1.00000
     90      -5.3275      1.00000
     91      -5.3068      1.00000
     92      -5.2026      1.00000
     93      -5.1480      1.00000
     94      -5.1227      1.00000
     95      -5.0120      1.00000
     96      -4.9859      1.00000
     97      -4.9274      1.00000
     98      -4.9019      1.00000
     99      -4.8728      1.00000
    100      -4.8523      1.00000
    101      -4.8049      1.00000
    102      -4.7803      1.00000
    103      -4.6462      1.00000
    104      -4.5753      1.00000
    105      -4.5079      1.00000
    106      -4.3721      1.00000
    107      -4.2926      1.00000
    108      -4.2542      1.00000
    109      -4.2341      1.00000
    110      -4.1468      1.00000
    111      -3.9052      1.00000
    112      -3.8104      1.00000
    113      -3.6547      1.00000
    114      -3.6032      1.00000
    115      -3.4982      1.00000
    116      -3.4187      1.00000
    117      -2.7897      1.00000
    118      -2.7523      1.00000
    119      -2.6884      1.00000
    120      -1.6431      1.00000
    121      -1.6205      1.00000
    122      -1.5971      1.00000
    123      -1.5805      1.00000
    124      -1.5500      1.00000
    125      -1.4641      0.00167
    126      -1.3223      0.00000
    127      -1.2591      0.00000
    128      -1.1801      0.00000
    129      -1.1494      0.00000
    130      -1.0911      0.00000
    131      -1.0523      0.00000
    132      -0.9592      0.00000
    133      -0.9213      0.00000
    134      -0.8988      0.00000
    135      -0.8795      0.00000
    136      -0.2942      0.00000
    137      -0.1769      0.00000
    138      -0.1418      0.00000
    139      -0.1277      0.00000
    140      -0.0975      0.00000
    141      -0.0852      0.00000
    142       0.1189      0.00000
    143       0.1822      0.00000
    144       0.2084      0.00000
    145       0.2471      0.00000
    146       0.2833      0.00000
    147       0.3938      0.00000
    148       0.4120      0.00000
    149       0.4373      0.00000
    150       0.4966      0.00000
    151       0.5429      0.00000
    152       1.1232      0.00000
    153       1.6727      0.00000
    154       1.7223      0.00000
    155       1.7753      0.00000
    156       2.3880      0.00000
    157       2.4536      0.00000
    158       2.4614      0.00000
    159       2.5751      0.00000
    160       2.6386      0.00000
    161       2.6765      0.00000
    162       2.6958      0.00000
    163       2.7685      0.00000
    164       3.0640      0.00000
    165       3.2188      0.00000
    166       3.6736      0.00000
    167       3.8022      0.00000
    168       3.8806      0.00000
    169       4.0399      0.00000
    170       4.2022      0.00000
    171       4.2637      0.00000
    172       4.4362      0.00000
    173       4.5479      0.00000
    174       4.6802      0.00000
    175       4.7279      0.00000
    176       4.8297      0.00000
    177       4.8835      0.00000
    178       4.9740      0.00000
    179       5.0318      0.00000
    180       5.1401      0.00000

 k-point     8 :       0.3333    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.9093      1.00000
      2     -24.8705      1.00000
      3     -24.8103      1.00000
      4     -24.7627      1.00000
      5     -24.7520      1.00000
      6     -24.7082      1.00000
      7     -19.7134      1.00000
      8     -19.6880      1.00000
      9     -19.6655      1.00000
     10     -19.5782      1.00000
     11     -19.5606      1.00000
     12     -19.5254      1.00000
     13     -19.0010      1.00000
     14     -18.9544      1.00000
     15     -18.9340      1.00000
     16     -18.2116      1.00000
     17     -17.1437      1.00000
     18     -17.1273      1.00000
     19     -17.0455      1.00000
     20     -16.5875      1.00000
     21     -16.5152      1.00000
     22     -16.4583      1.00000
     23     -16.4484      1.00000
     24     -16.1451      1.00000
     25     -16.1103      1.00000
     26     -15.9887      1.00000
     27     -15.9406      1.00000
     28     -15.8855      1.00000
     29     -14.6721      1.00000
     30     -14.6584      1.00000
     31     -14.6031      1.00000
     32     -13.1668      1.00000
     33     -13.1095      1.00000
     34     -13.1012      1.00000
     35     -13.0894      1.00000
     36     -12.2067      1.00000
     37     -12.1427      1.00000
     38     -12.1189      1.00000
     39     -11.5233      1.00000
     40     -11.4587      1.00000
     41     -11.3797      1.00000
     42     -11.3612      1.00000
     43     -11.3469      1.00000
     44     -11.3309      1.00000
     45     -10.4762      1.00000
     46     -10.4534      1.00000
     47     -10.1889      1.00000
     48      -9.3508      1.00000
     49      -9.3226      1.00000
     50      -9.2938      1.00000
     51      -9.1367      1.00000
     52      -9.1019      1.00000
     53      -9.0329      1.00000
     54      -9.0125      1.00000
     55      -8.7186      1.00000
     56      -8.6640      1.00000
     57      -8.3983      1.00000
     58      -8.2693      1.00000
     59      -8.2592      1.00000
     60      -8.2160      1.00000
     61      -8.1385      1.00000
     62      -8.1248      1.00000
     63      -7.3300      1.00000
     64      -7.2749      1.00000
     65      -7.1077      1.00000
     66      -7.0884      1.00000
     67      -6.9481      1.00000
     68      -6.9126      1.00000
     69      -6.5150      1.00000
     70      -6.4445      1.00000
     71      -6.4004      1.00000
     72      -6.2365      1.00000
     73      -6.2161      1.00000
     74      -6.1592      1.00000
     75      -6.0758      1.00000
     76      -5.9436      1.00000
     77      -5.9169      1.00000
     78      -5.8371      1.00000
     79      -5.8214      1.00000
     80      -5.7752      1.00000
     81      -5.7246      1.00000
     82      -5.6729      1.00000
     83      -5.6596      1.00000
     84      -5.5955      1.00000
     85      -5.5655      1.00000
     86      -5.5553      1.00000
     87      -5.5416      1.00000
     88      -5.4858      1.00000
     89      -5.4423      1.00000
     90      -5.4086      1.00000
     91      -5.3981      1.00000
     92      -5.3501      1.00000
     93      -5.2917      1.00000
     94      -5.2418      1.00000
     95      -5.1412      1.00000
     96      -5.0798      1.00000
     97      -5.0699      1.00000
     98      -4.8808      1.00000
     99      -4.7964      1.00000
    100      -4.7491      1.00000
    101      -4.7125      1.00000
    102      -4.6529      1.00000
    103      -4.6167      1.00000
    104      -4.5348      1.00000
    105      -4.4713      1.00000
    106      -4.3021      1.00000
    107      -4.2729      1.00000
    108      -4.1736      1.00000
    109      -4.0841      1.00000
    110      -4.0649      1.00000
    111      -3.8603      1.00000
    112      -3.8330      1.00000
    113      -3.7110      1.00000
    114      -3.6800      1.00000
    115      -3.5164      1.00000
    116      -3.4090      1.00000
    117      -2.7667      1.00000
    118      -2.7396      1.00000
    119      -2.6962      1.00000
    120      -1.7948      1.00000
    121      -1.7573      1.00000
    122      -1.7515      1.00000
    123      -1.6316      1.00000
    124      -1.5420      1.00000
    125      -1.3584      0.00000
    126      -1.2925      0.00000
    127      -1.2350      0.00000
    128      -1.1500      0.00000
    129      -1.1223      0.00000
    130      -1.0950      0.00000
    131      -1.0681      0.00000
    132      -0.9966      0.00000
    133      -0.9666      0.00000
    134      -0.8243      0.00000
    135      -0.7375      0.00000
    136      -0.2966      0.00000
    137      -0.1877      0.00000
    138      -0.1614      0.00000
    139      -0.1358      0.00000
    140      -0.0411      0.00000
    141      -0.0253      0.00000
    142       0.0662      0.00000
    143       0.1065      0.00000
    144       0.1824      0.00000
    145       0.2405      0.00000
    146       0.2621      0.00000
    147       0.3491      0.00000
    148       0.4432      0.00000
    149       0.4991      0.00000
    150       0.5130      0.00000
    151       0.6117      0.00000
    152       1.1453      0.00000
    153       1.6669      0.00000
    154       1.6951      0.00000
    155       1.7231      0.00000
    156       2.3383      0.00000
    157       2.3790      0.00000
    158       2.4190      0.00000
    159       2.6403      0.00000
    160       2.6615      0.00000
    161       2.6912      0.00000
    162       2.8281      0.00000
    163       2.9709      0.00000
    164       3.1026      0.00000
    165       3.4312      0.00000
    166       3.5147      0.00000
    167       3.5741      0.00000
    168       3.6853      0.00000
    169       3.9204      0.00000
    170       4.0660      0.00000
    171       4.1922      0.00000
    172       4.2109      0.00000
    173       4.4038      0.00000
    174       4.5042      0.00000
    175       4.6049      0.00000
    176       4.6800      0.00000
    177       4.8774      0.00000
    178       4.9268      0.00000
    179       5.1260      0.00000
    180       5.1786      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
-11.118  -0.002  -0.006  -0.006   0.056 -11.495  -0.001  -0.005
 -0.002 -11.220  -0.001   0.040   0.010  -0.001 -11.594  -0.001
 -0.006  -0.001 -11.197   0.002  -0.008  -0.005  -0.001 -11.572
 -0.006   0.040   0.002 -11.230  -0.011  -0.006   0.039   0.002
  0.056   0.010  -0.008  -0.011 -10.979   0.054   0.010  -0.007
-11.495  -0.001  -0.005  -0.006   0.054 -11.834  -0.001  -0.005
 -0.001 -11.594  -0.001   0.039   0.010  -0.001 -11.929  -0.001
 -0.005  -0.001 -11.572   0.002  -0.007  -0.005  -0.001 -11.909
 -0.006   0.039   0.002 -11.603  -0.010  -0.006   0.037   0.002
  0.054   0.010  -0.007  -0.010 -11.359   0.052   0.010  -0.007
 -0.009   0.002   0.019   0.001  -0.001  -0.009   0.002   0.018
 -0.018   0.004   0.034   0.003  -0.001  -0.017   0.004   0.032
  0.001   0.031  -0.000   0.001  -0.001   0.001   0.030  -0.000
  0.001   0.002   0.055   0.002  -0.001   0.000   0.002   0.054
  0.001   0.001   0.000   0.029   0.001   0.001   0.000   0.000
  0.001   0.043  -0.001   0.000  -0.002   0.001   0.042  -0.000
  0.000   0.002   0.067   0.002  -0.000   0.000   0.002   0.066
  0.001   0.000  -0.000   0.042   0.001   0.001   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -8.979  -0.011  -0.168  -0.011  -0.056  -9.421  -0.011  -0.163
 -0.011  -9.230  -0.017   0.049   0.005  -0.011  -9.666  -0.016
 -0.168  -0.017  -9.713  -0.021   0.053  -0.163  -0.016 -10.136
 -0.011   0.049  -0.021  -9.263   0.001  -0.011   0.048  -0.020
 -0.056   0.005   0.053   0.001  -9.117  -0.055   0.005   0.052
 -9.421  -0.011  -0.163  -0.011  -0.055  -9.824  -0.010  -0.159
 -0.011  -9.666  -0.016   0.048   0.005  -0.010 -10.061  -0.016
 -0.163  -0.016 -10.136  -0.020   0.052  -0.159  -0.016 -10.519
 -0.011   0.048  -0.020  -9.697   0.001  -0.010   0.046  -0.020
 -0.055   0.005   0.052   0.001  -9.557  -0.054   0.005   0.050
 -0.039   0.004   0.071   0.003   0.013  -0.039   0.003   0.071
 -0.073   0.007   0.134   0.006   0.024  -0.073   0.007   0.133
 -0.001   0.008   0.001   0.001   0.000  -0.001   0.008   0.001
  0.001   0.001   0.035   0.001  -0.002   0.001   0.001   0.035
 -0.000   0.001   0.001   0.004   0.000  -0.000   0.001   0.001
 -0.001   0.014   0.000   0.001   0.000  -0.001   0.013   0.000
  0.001   0.001   0.040   0.001  -0.002   0.001   0.001   0.040
 -0.000   0.001   0.001   0.010   0.000  -0.000   0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  7.573  -0.043  -1.075  -0.046  -1.204  -5.914   0.030   0.436   0.023   1.374   1.152  -0.040  -0.030   0.156  -0.007   0.002
 -0.043   6.052   0.010  -0.060  -0.019   0.028  -4.173  -0.086   0.059   0.033  -0.099   0.017  -0.139  -0.046  -0.015  -0.017
 -1.075   0.010   5.472  -0.001   0.410   0.406  -0.084  -6.262  -0.099  -0.198  -1.655   0.366  -0.012  -0.815  -0.019   0.005
 -0.046  -0.060  -0.001   5.933   0.100   0.021   0.060  -0.101  -4.048  -0.107  -0.118   0.021  -0.029  -0.063  -0.153  -0.002
 -1.204  -0.019   0.410   0.100   4.503   1.374   0.031  -0.209  -0.107  -2.355  -0.329   0.012  -0.008  -0.068   0.022   0.001
 -5.914   0.028   0.406   0.021   1.374   5.493  -0.014   0.123  -0.001  -1.465  -1.164   0.096   0.032  -0.122   0.010  -0.003
  0.030  -4.173  -0.084   0.060   0.031  -0.014   3.722   0.151  -0.073  -0.041   0.108  -0.019   0.175   0.054   0.021   0.001
  0.436  -0.086  -6.262  -0.101  -0.209   0.123   0.151   8.062   0.189   0.024   1.922  -0.401   0.017   1.065   0.024  -0.005
  0.023   0.059  -0.099  -4.048  -0.107  -0.001  -0.073   0.189   3.619   0.112   0.129  -0.024   0.035   0.072   0.186   0.000
  1.374   0.033  -0.198  -0.107  -2.355  -1.465  -0.041   0.024   0.112   1.663   0.335  -0.027   0.005   0.058  -0.021  -0.001
  1.152  -0.099  -1.655  -0.118  -0.329  -1.164   0.108   1.922   0.129   0.335   2.400  -0.395   0.011   0.368   0.013  -0.002
 -0.040   0.017   0.366   0.021   0.012   0.096  -0.019  -0.401  -0.024  -0.027  -0.395   0.088  -0.002  -0.069  -0.003   0.000
 -0.030  -0.139  -0.012  -0.029  -0.008   0.032   0.175   0.017   0.035   0.005   0.011  -0.002   0.245   0.007  -0.087  -0.029
  0.156  -0.046  -0.815  -0.063  -0.068  -0.122   0.054   1.065   0.072   0.058   0.368  -0.069   0.007   0.502   0.008  -0.001
 -0.007  -0.015  -0.019  -0.153   0.022   0.010   0.021   0.024   0.186  -0.021   0.013  -0.003  -0.087   0.008   0.294   0.013
  0.002  -0.017   0.005  -0.002   0.001  -0.003   0.001  -0.005   0.000  -0.001  -0.002   0.000  -0.029  -0.001   0.013   0.004
 -0.000   0.007   0.167   0.011  -0.003   0.001  -0.008  -0.179  -0.011  -0.000  -0.058   0.017  -0.001  -0.066  -0.001   0.000
 -0.000  -0.003   0.007  -0.021  -0.002  -0.001   0.002  -0.006   0.001   0.003  -0.002   0.001   0.013  -0.001  -0.036  -0.002
 total augmentation occupancy for first ion, spin component:           2
  5.644  -0.050  -1.610  -0.022  -1.031  -3.425   0.032   1.136   0.014   0.730   0.283   0.115  -0.009   0.119  -0.004  -0.001
 -0.050   5.738  -0.174  -0.011  -0.048   0.032  -3.587   0.129   0.027   0.034  -0.008  -0.003  -0.103  -0.002  -0.029  -0.020
 -1.610  -0.174  -0.228  -0.248   0.575   1.139   0.129   0.815   0.181  -0.399   0.075  -0.043   0.010   0.106   0.010   0.001
 -0.022  -0.011  -0.248   5.570   0.149   0.016   0.026   0.183  -3.474  -0.107  -0.003  -0.004  -0.034  -0.002  -0.100  -0.000
 -1.031  -0.048   0.575   0.149   3.125   0.729   0.035  -0.407  -0.108  -1.655  -0.083  -0.034   0.003  -0.045   0.002   0.001
 -3.425   0.032   1.139   0.016   0.729   2.014  -0.022  -0.832  -0.012  -0.500  -0.157  -0.086   0.005  -0.082   0.002   0.001
  0.032  -3.587   0.129   0.026   0.035  -0.022   2.124  -0.098  -0.020  -0.022   0.001   0.003   0.055  -0.001   0.017   0.014
  1.136   0.129   0.815   0.183  -0.407  -0.832  -0.098  -1.199  -0.138   0.292  -0.123   0.034  -0.007  -0.127  -0.007  -0.001
  0.014   0.027   0.181  -3.474  -0.108  -0.012  -0.020  -0.138   2.040   0.074  -0.002   0.004   0.020  -0.000   0.053   0.000
  0.730   0.034  -0.399  -0.107  -1.655  -0.500  -0.022   0.292   0.074   0.818   0.050   0.026  -0.001   0.029  -0.001  -0.000
  0.283  -0.008   0.075  -0.003  -0.083  -0.157   0.001  -0.123  -0.002   0.050  -0.169   0.085  -0.001  -0.017  -0.001   0.000
  0.115  -0.003  -0.043  -0.004  -0.034  -0.086   0.003   0.034   0.004   0.026   0.085  -0.017   0.000   0.007   0.000  -0.000
 -0.009  -0.103   0.010  -0.034   0.003   0.005   0.055  -0.007   0.020  -0.001  -0.001   0.000  -0.001  -0.000   0.003   0.005
  0.119  -0.002   0.106  -0.002  -0.045  -0.082  -0.001  -0.127  -0.000   0.029  -0.017   0.007  -0.000  -0.009  -0.000  -0.000
 -0.004  -0.029   0.010  -0.100   0.002   0.002   0.017  -0.007   0.053  -0.001  -0.001   0.000   0.003  -0.000  -0.001  -0.001
 -0.001  -0.020   0.001  -0.000   0.001   0.001   0.014  -0.001   0.000  -0.000   0.000  -0.000   0.005  -0.000  -0.001  -0.001
  0.002  -0.000  -0.001   0.000  -0.003  -0.001   0.000   0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.003  -0.000   0.000
 -0.001  -0.000   0.001  -0.027   0.000   0.001   0.000  -0.001   0.018  -0.000   0.000  -0.000  -0.001  -0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.407   0.587   6.194   7.188
  2        0.326   0.410   6.027   6.763
  3        0.340   0.437   6.016   6.793
  4        0.329   0.416   6.031   6.777
  5        0.340   0.436   6.016   6.792
  6        0.330   0.416   6.031   6.777
  7        0.631   0.049   0.000   0.680
  8        0.633   0.049   0.000   0.682
  9        0.631   0.049   0.000   0.680
 10        0.633   0.049   0.000   0.682
 11        0.634   0.049   0.000   0.683
 12        0.634   0.049   0.000   0.683
 13        0.632   0.047   0.000   0.679
 14        0.642   0.043   0.000   0.685
 15        0.641   0.043   0.000   0.684
 16        0.641   0.043   0.000   0.684
 17        0.864   1.773   0.000   2.637
 18        0.867   1.777   0.000   2.644
 19        0.865   1.773   0.000   2.637
 20        0.866   1.778   0.000   2.645
 21        0.867   1.782   0.000   2.649
 22        0.866   1.777   0.000   2.642
 23        0.867   1.779   0.000   2.646
 24        0.864   1.772   0.000   2.636
 25        0.867   1.782   0.000   2.649
 26        0.866   1.777   0.000   2.643
 27        0.864   1.774   0.000   2.638
 28        0.866   1.777   0.000   2.643
 29        0.861   1.778   0.000   2.638
 30        0.863   1.787   0.000   2.649
 31        0.861   1.778   0.000   2.640
 32        0.862   1.786   0.000   2.648
 33        0.861   1.783   0.000   2.644
 34        0.862   1.783   0.000   2.645
 35        0.841   1.807   0.000   2.648
 36        1.246   2.612   0.000   3.858
 37        1.249   2.604   0.000   3.853
 38        1.248   2.613   0.000   3.861
 39        1.248   2.605   0.000   3.852
 40        1.248   2.611   0.000   3.860
 41        1.248   2.607   0.000   3.855
 42        1.249   2.613   0.000   3.862
 43        1.247   2.605   0.000   3.852
 44        1.248   2.612   0.000   3.860
 45        1.248   2.606   0.000   3.854
 46        1.245   2.611   0.000   3.856
 47        1.249   2.602   0.000   3.851
 48        1.257   2.583   0.000   3.840
 49        1.257   2.571   0.000   3.828
 50        1.257   2.582   0.000   3.838
 51        1.256   2.571   0.000   3.828
 52        1.257   2.558   0.000   3.815
 53        1.257   2.571   0.000   3.828
 54        1.601   3.525   0.000   5.126
 55        1.599   3.530   0.000   5.129
 56        1.599   3.532   0.000   5.131
 57        1.599   3.531   0.000   5.130
 58        1.601   3.526   0.000   5.127
 59        1.599   3.530   0.000   5.129
 60        1.601   3.272   0.000   4.873
------------------------------------------------
tot       58.534 108.181  36.315 203.030
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.022   0.011   2.581   2.614
  2        0.020   0.036   3.477   3.533
  3        0.021   0.037   3.501   3.559
  4        0.021   0.037   3.467   3.526
  5        0.020   0.037   3.501   3.559
  6        0.022   0.038   3.467   3.526
  7        0.001   0.000   0.000   0.001
  8        0.001   0.000   0.000   0.001
  9        0.001   0.000   0.000   0.001
 10        0.001   0.000   0.000   0.001
 11        0.001   0.000   0.000   0.001
 12        0.001   0.000   0.000   0.001
 13        0.000   0.001   0.000   0.001
 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        0.001   0.008   0.000   0.009
 18        0.002   0.010   0.000   0.013
 19        0.002   0.010   0.000   0.013
 20        0.002   0.009   0.000   0.011
 21        0.001   0.005   0.000   0.007
 22        0.002   0.009   0.000   0.011
 23        0.002   0.009   0.000   0.011
 24        0.002   0.011   0.000   0.013
 25        0.001   0.005   0.000   0.007
 26        0.002   0.009   0.000   0.011
 27        0.001   0.007   0.000   0.009
 28        0.002   0.010   0.000   0.013
 29        0.001   0.005   0.000   0.005
 30        0.001   0.005   0.000   0.006
 31        0.001   0.005   0.000   0.006
 32        0.001   0.005   0.000   0.006
 33        0.001   0.006   0.000   0.007
 34        0.001   0.007   0.000   0.008
 35        0.001   0.003   0.000   0.004
 36        0.004   0.014   0.000   0.019
 37        0.010   0.032   0.000   0.042
 38        0.010   0.028   0.000   0.039
 39        0.010   0.030   0.000   0.040
 40        0.010   0.041   0.000   0.051
 41        0.009   0.028   0.000   0.037
 42        0.010   0.029   0.000   0.039
 43        0.009   0.028   0.000   0.038
 44        0.010   0.039   0.000   0.049
 45        0.010   0.029   0.000   0.039
 46        0.004   0.015   0.000   0.020
 47        0.010   0.031   0.000   0.041
 48        0.014   0.026   0.000   0.040
 49        0.014   0.020   0.000   0.034
 50        0.014   0.025   0.000   0.039
 51        0.014   0.019   0.000   0.033
 52       -0.003  -0.023   0.000  -0.026
 53        0.015   0.025   0.000   0.039
 54        0.009   0.170   0.000   0.179
 55        0.008   0.150   0.000   0.158
 56        0.008   0.144   0.000   0.152
 57        0.008   0.150   0.000   0.158
 58        0.009   0.170   0.000   0.179
 59        0.008   0.150   0.000   0.159
 60        0.007   0.512   0.000   0.519
------------------------------------------------
tot        0.394   2.220  19.993  22.607
 
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time   10.3497: real time   10.3522
    STRESS:  cpu time   19.9429: real time   19.9479
    FORCOR:  cpu time    0.5559: real time    0.5569
    OFIELD:  cpu time    0.0051: real time    0.0097

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

         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)   -5.40821

 E6    (eV) :    -3.6238
 E8    (eV) :    -1.7844
 % E8        : 33.00
    FORVDW:  cpu time    0.8325: real time    1.1696

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   282.18288   282.18288   282.18288
  Ewald   16997.20648 -2884.14182 -3871.77219  -171.05836  -252.28363   -38.15734
  Hartree 19977.96697  2252.22663  1056.77127  -118.94415  -239.18975   -32.73124
  E(xc)   -1125.97942 -1130.12265 -1129.73123     0.11446    -0.02039    -0.02667
  Local  -40536.55161 -2998.33724  -795.49169   286.39632   491.42639    71.68079
  n-local     2.26278    12.98299    17.35259     0.23713     0.15719     0.17840
  augment   142.90018   138.46207   134.04013    -0.86533    -0.12157    -0.17767
  Kinetic  4263.86993  4324.61511  4306.31032     6.16986    -0.01255    -1.14518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.56192    -2.70225    -2.78053    -0.01201     0.01228     0.02284
  -------------------------------------------------------------------------------------
  Total      -0.70373    -4.83427    -3.11844     2.03793    -0.03203    -0.35607
  in kB      -0.76703    -5.26911    -3.39895     2.22124    -0.03491    -0.38810
  external pressure =       -3.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1469.95
      direct lattice vectors                 reciprocal lattice vectors
     8.111770000  0.000000000  0.000000000     0.123277657  0.023052971  0.039923183
    -2.704898083 14.464664653  0.000000000     0.000000000  0.069133991  0.039897923
    -2.705132155 -7.230002597 12.527943828     0.000000000  0.000000000  0.079821558

  length of vectors
     8.111770000 14.715400000 14.715300000     0.131615655  0.079820755  0.079821558


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.105E+02 -.580E+01 -.143E+03   0.105E+02 0.586E+01 0.144E+03   0.200E-01 -.906E-01 -.199E+01
   -.159E+00 0.863E+01 0.374E+03   0.137E+00 -.859E+01 -.371E+03   0.320E-01 -.500E-01 -.346E+01
   -.120E+02 -.335E+03 0.238E+03   0.113E+02 0.333E+03 -.236E+03   0.695E+00 0.223E+01 -.239E+01
   -.581E+01 0.311E+03 -.190E+03   0.568E+01 -.309E+03 0.188E+03   0.145E+00 -.290E+01 0.167E+01
   0.120E+02 0.337E+03 0.247E+03   -.113E+02 -.335E+03 -.245E+03   -.758E+00 -.235E+01 -.245E+01
   0.278E+01 -.299E+03 -.187E+03   -.270E+01 0.296E+03 0.186E+03   -.930E-01 0.282E+01 0.167E+01
   0.515E+02 -.199E+02 -.572E+02   -.569E+02 0.214E+02 0.595E+02   0.533E+01 -.148E+01 -.231E+01
   -.528E+02 0.398E+02 0.590E+02   0.583E+02 -.410E+02 -.613E+02   -.539E+01 0.126E+01 0.224E+01
   -.543E+02 0.193E+02 -.583E+02   0.597E+02 -.208E+02 0.607E+02   -.532E+01 0.148E+01 -.235E+01
   0.529E+02 -.395E+02 0.578E+02   -.583E+02 0.407E+02 -.601E+02   0.537E+01 -.124E+01 0.229E+01
   -.536E+02 -.652E+02 0.184E+01   0.589E+02 0.678E+02 -.186E+01   -.538E+01 -.256E+01 0.200E-01
   0.531E+02 0.654E+02 0.234E+01   -.585E+02 -.679E+02 -.235E+01   0.538E+01 0.258E+01 0.731E-02
   -.295E+02 -.338E+01 -.599E+02   0.347E+02 0.432E+01 0.579E+02   -.519E+01 -.950E+00 0.203E+01
   0.344E+02 -.215E+01 -.344E+02   -.380E+02 0.207E+01 0.303E+02   0.359E+01 0.868E-01 0.411E+01
   0.171E+02 -.332E+02 -.916E+02   -.185E+02 0.371E+02 0.951E+02   0.136E+01 -.396E+01 -.354E+01
   0.224E+01 0.299E+02 -.801E+02   -.232E+01 -.347E+02 0.826E+02   0.554E-01 0.485E+01 -.254E+01
   0.488E+02 0.102E+03 -.952E+02   -.483E+02 -.106E+03 0.975E+02   -.401E+00 0.391E+01 -.226E+01
   -.531E+02 -.406E+02 0.123E+03   0.526E+02 0.443E+02 -.124E+03   0.453E+00 -.374E+01 0.188E+01
   -.533E+02 0.110E+03 -.391E+01   0.529E+02 -.113E+03 0.148E+01   0.347E+00 0.353E+01 0.242E+01
   0.581E+02 -.165E+03 0.213E+02   -.577E+02 0.169E+03 -.187E+02   -.359E+00 -.349E+01 -.250E+01
   0.555E+02 0.692E+02 0.130E+03   -.550E+02 -.689E+02 -.134E+03   -.415E+00 -.327E+00 0.408E+01
   -.545E+02 -.696E+02 -.112E+03   0.540E+02 0.693E+02 0.117E+03   0.400E+00 0.293E+00 -.418E+01
   -.506E+02 0.164E+03 0.262E+02   0.502E+02 -.168E+03 -.237E+02   0.384E+00 0.347E+01 -.250E+01
   0.553E+02 -.109E+03 -.306E+01   -.549E+02 0.113E+03 0.618E+00   -.346E+00 -.354E+01 0.243E+01
   -.554E+02 -.694E+02 0.130E+03   0.549E+02 0.691E+02 -.134E+03   0.436E+00 0.306E+00 0.409E+01
   0.550E+02 0.701E+02 -.112E+03   -.546E+02 -.698E+02 0.116E+03   -.425E+00 -.286E+00 -.417E+01
   -.449E+02 -.110E+03 -.942E+02   0.444E+02 0.114E+03 0.964E+02   0.425E+00 -.389E+01 -.224E+01
   0.571E+02 0.438E+02 0.121E+03   -.566E+02 -.475E+02 -.123E+03   -.462E+00 0.372E+01 0.186E+01
   0.114E+03 -.319E+02 -.120E+03   -.118E+03 0.329E+02 0.122E+03   0.364E+01 -.955E+00 -.161E+01
   -.117E+03 0.102E+03 0.140E+03   0.121E+03 -.103E+03 -.141E+03   -.344E+01 0.868E+00 0.149E+01
   -.116E+03 0.263E+02 -.122E+03   0.120E+03 -.273E+02 0.124E+03   -.365E+01 0.933E+00 -.163E+01
   0.121E+03 -.993E+02 0.135E+03   -.124E+03 0.100E+03 -.136E+03   0.343E+01 -.868E+00 0.153E+01
   -.119E+03 -.145E+03 0.683E+01   0.123E+03 0.147E+03 -.679E+01   -.329E+01 -.164E+01 -.312E-01
   0.119E+03 0.146E+03 0.793E+01   -.122E+03 -.147E+03 -.789E+01   0.330E+01 0.167E+01 -.434E-01
   0.232E+02 -.836E+01 -.264E+03   -.222E+02 0.854E+01 0.264E+03   -.102E+01 -.181E+00 0.340E+00
   0.108E+03 0.688E+02 -.141E+03   -.131E+03 -.584E+02 0.149E+03   0.233E+02 -.104E+02 -.734E+01
   -.141E+03 -.928E+01 0.216E+03   0.165E+03 -.241E+01 -.224E+03   -.245E+02 0.117E+02 0.790E+01
   0.140E+03 -.225E+03 0.121E+03   -.164E+03 0.226E+03 -.134E+03   0.241E+02 -.120E+01 0.138E+02
   -.135E+03 0.187E+03 -.929E+02   0.159E+03 -.188E+03 0.107E+03   -.238E+02 0.103E+01 -.142E+02
   0.134E+03 0.170E+03 0.155E+03   -.158E+03 -.183E+03 -.149E+03   0.243E+02 0.126E+02 -.631E+01
   -.137E+03 -.171E+03 -.131E+03   0.161E+03 0.184E+03 0.125E+03   -.240E+02 -.126E+02 0.618E+01
   -.133E+03 0.223E+03 0.127E+03   0.158E+03 -.224E+03 -.140E+03   -.243E+02 0.140E+01 0.138E+02
   0.135E+03 -.185E+03 -.934E+02   -.159E+03 0.186E+03 0.107E+03   0.237E+02 -.115E+01 -.140E+02
   -.135E+03 -.171E+03 0.155E+03   0.160E+03 0.183E+03 -.149E+03   -.242E+02 -.126E+02 -.622E+01
   0.138E+03 0.174E+03 -.131E+03   -.162E+03 -.187E+03 0.125E+03   0.242E+02 0.126E+02 0.609E+01
   -.110E+03 -.787E+02 -.134E+03   0.133E+03 0.684E+02 0.142E+03   -.233E+02 0.103E+02 -.751E+01
   0.144E+03 0.154E+02 0.217E+03   -.168E+03 -.367E+01 -.225E+03   0.245E+02 -.117E+02 0.803E+01
   -.816E+01 -.841E+01 0.632E+02   0.872E+01 0.323E+02 -.773E+02   -.544E+00 -.240E+02 0.142E+02
   -.261E+01 0.255E+02 -.179E+02   0.272E+01 -.491E+02 0.320E+02   -.116E+00 0.237E+02 -.141E+02
   0.120E+02 0.209E+01 0.667E+02   -.124E+02 -.261E+02 -.807E+02   0.342E+00 0.241E+02 0.141E+02
   0.477E+01 -.207E+02 -.163E+02   -.504E+01 0.443E+02 0.303E+02   0.269E+00 -.237E+02 -.141E+02
   -.981E+00 -.234E+00 -.302E+01   0.105E+01 0.226E+00 0.323E+02   -.671E-01 0.658E-02 -.293E+02
   0.314E+00 0.222E+01 0.223E+02   -.378E+00 -.221E+01 -.500E+02   0.671E-01 -.234E-01 0.278E+02
   0.203E+01 -.377E+03 -.594E+02   -.233E+01 0.380E+03 0.607E+02   0.290E+00 -.216E+01 -.142E+01
   -.399E+01 0.269E+03 0.171E+03   0.394E+01 -.272E+03 -.172E+03   0.519E-01 0.257E+01 0.142E+01
   0.130E+01 0.531E+01 0.361E+03   -.130E+01 -.533E+01 -.364E+03   0.421E-02 0.257E-01 0.303E+01
   0.657E+00 0.886E+01 -.338E+03   -.699E+00 -.888E+01 0.341E+03   0.477E-01 0.202E-01 -.293E+01
   -.122E+02 0.374E+03 -.492E+02   0.125E+02 -.376E+03 0.506E+02   -.312E+00 0.207E+01 -.144E+01
   -.177E+01 -.253E+03 0.181E+03   0.183E+01 0.255E+03 -.183E+03   -.548E-01 -.255E+01 0.143E+01
   -.456E+02 -.184E+02 -.607E+03   0.469E+02 0.191E+02 0.632E+03   -.132E+01 -.698E+00 -.251E+02
 -----------------------------------------------------------------------------------------------
   0.251E+01 0.110E+01 0.343E+02   0.782E-13 0.000E+00 0.341E-12   -.251E+01 -.110E+01 -.343E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03828      0.02254      5.43546         0.006311     -0.001519     -0.009278
      2.70913      7.23308      7.31035         0.004258      0.000245      0.009690
      2.77424      0.93759      3.61555        -0.008753     -0.000193     -0.001220
      0.00284      6.33646      8.90095         0.003121      0.014118     -0.008983
      5.38898     -0.94274      3.62251         0.006993      0.001212      0.000363
     -2.69463      8.13294      8.89070        -0.001148     -0.012272     -0.005518
      0.39138     -2.99222      7.25953        -0.006776     -0.000980     -0.014628
      2.25691     10.28489      5.25353         0.017657      0.006259      0.008839
     -0.37005      2.99857      7.26684         0.018816      0.006130     -0.012819
      3.18245      4.17044      5.22856        -0.012218     -0.003938      0.017257
      2.31244      1.15481      0.03163         0.004827     -0.010257     -0.001869
      3.13130     13.33183      0.03867        -0.006774      0.010215     -0.001188
     -1.88836     -0.34725      7.99763        -0.022855     -0.004947      0.007717
      4.49501     -0.55087      7.56623        -0.013769      0.000403     -0.000593
      4.94286      0.25723      9.09909        -0.022376     -0.009880      0.000102
      5.20198     -1.50449      8.90272        -0.024942     -0.006958     -0.002335
      2.02137     -2.42504      5.92365         0.006793     -0.003462      0.000967
      0.61779      9.69515      6.57318        -0.000476     -0.002673      0.004043
     -2.01748      4.44333      7.12861        -0.000206      0.003515     -0.000586
      4.83763      2.75370      5.36222         0.010161      0.002787      0.014051
      7.48842     -0.30640      1.21205        -0.010396     -0.000719     -0.014599
     -4.75167      7.57231     11.39023        -0.013255     -0.014211     -0.001612
      3.30806     -2.75964      5.36785         0.002098     -0.002390      0.014509
     -0.66831     10.02593      7.13569         0.012343     -0.006123     -0.004385
      0.66488      0.32590      1.20946         0.004086     -0.003337     -0.008228
      2.07202      6.92663     11.39293         0.007820      0.002950     -0.005042
     -1.98913      2.42533      5.92483        -0.007431      0.013894      0.003190
      4.80997      4.76948      6.55982         0.009423      0.006694      0.012926
      1.35582     -3.25402      6.83259         0.000236      0.013917     -0.001453
      1.28249     10.52357      5.66962        -0.008678      0.002807      0.001725
     -1.33167      3.25912      6.83332         0.008839     -0.013240      0.000237
      4.15385      3.93548      5.65413         0.007378     -0.003996      0.003810
      1.33670      0.67705      0.03450        -0.011254     -0.004262      0.002066
      4.10585     13.81171      0.03930         0.007803      0.001994      0.002066
      5.21744     -0.53438      8.39151        -0.028810      0.002449      0.001125
      1.67394     -1.20823      5.37468        -0.002315     -0.004381      0.005584
      0.98534      8.47593      7.09793         0.009485      0.010116     -0.003803
      4.48528      1.70450      4.54528        -0.010772     -0.000071      0.010643
     -1.67902      5.49736      7.95034         0.017747      0.000405      0.003686
      7.13897     -0.47259      2.53196        -0.011587     -0.002054     -0.002074
     -4.39892      7.74121     10.06858         0.012367     -0.002073      0.002399
      3.66904     -1.71656      4.54800         0.021463      0.008883      0.005257
     -1.01175      8.97365      7.95920        -0.013104     -0.002032     -0.004583
      1.02105      0.48640      2.52785         0.009641     -0.003069     -0.006139
      1.71292      6.75583     10.07313        -0.010340     -0.006352      0.005506
     -1.63075      1.20854      5.38196         0.013044      0.005171      0.002384
      4.43711      5.98877      7.08160        -0.005415     -0.006326      0.005070
      2.67590     -0.83120      4.59410         0.009632      0.015723      0.004048
     -0.00714      8.09387      7.90156         0.000618     -0.006311     -0.002787
      5.48266      0.82334      4.59839        -0.001563     -0.009553      0.004814
     -2.68500      6.37417      7.88814         0.003315      0.009546      0.006906
      0.02536      0.00675      3.27090         0.001550     -0.001504      0.016484
      2.71106      7.24782      9.33881         0.002593     -0.007185     -0.018449
      1.43130      2.13242      5.09606        -0.009600      0.008360     -0.022002
      1.36645      5.27432      7.22089         0.003641      0.003542     -0.006286
      4.07732     -0.01552      1.84303         0.002583      0.006179      0.008217
     -1.35340      7.21646     10.66364         0.004708      0.007364     -0.006154
      6.72886     -2.10094      5.12905         0.010946     -0.001928     -0.006271
      4.05860      9.18835      7.19984         0.002785     -0.001876     -0.002929
      0.08832      0.06058      7.08178        -0.000268     -0.004807     -0.009865
 -----------------------------------------------------------------------------------
    total drift:                               -0.001891     -0.001015      0.002086


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -429.90972408 eV

  energy  without entropy=     -429.90924906  energy(sigma->0) =     -429.90948657
 


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


    POTLOK:  cpu time    0.8742: real time    0.8757


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


 stress matrix after NEB project (eV)
     -0.70373      2.03793     -0.35607
      2.03793     -4.83427     -0.03203
     -0.35607     -0.03203     -3.11844
  FORCES: max atom, RMS     0.028936    0.015253
  FORCE total and by dimension    0.118146    0.028810
  Stress total and by dimension    6.492457    4.834269
 writing wavefunctions
     LOOP+:  cpu time  131.6187: real time  132.3163
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.407   0.587   6.194   7.188
  2        0.326   0.410   6.027   6.763
  3        0.340   0.437   6.016   6.793
  4        0.329   0.416   6.031   6.777
  5        0.340   0.436   6.016   6.792
  6        0.330   0.416   6.031   6.777
  7        0.631   0.049   0.000   0.680
  8        0.633   0.049   0.000   0.682
  9        0.631   0.049   0.000   0.680
 10        0.633   0.049   0.000   0.682
 11        0.634   0.049   0.000   0.683
 12        0.634   0.049   0.000   0.683
 13        0.632   0.047   0.000   0.679
 14        0.642   0.043   0.000   0.685
 15        0.641   0.043   0.000   0.684
 16        0.641   0.043   0.000   0.684
 17        0.864   1.773   0.000   2.637
 18        0.867   1.777   0.000   2.644
 19        0.865   1.773   0.000   2.637
 20        0.866   1.778   0.000   2.645
 21        0.867   1.782   0.000   2.649
 22        0.866   1.777   0.000   2.642
 23        0.867   1.779   0.000   2.646
 24        0.864   1.772   0.000   2.636
 25        0.867   1.782   0.000   2.649
 26        0.866   1.777   0.000   2.643
 27        0.864   1.774   0.000   2.638
 28        0.866   1.777   0.000   2.643
 29        0.861   1.778   0.000   2.638
 30        0.863   1.787   0.000   2.649
 31        0.861   1.778   0.000   2.640
 32        0.862   1.786   0.000   2.648
 33        0.861   1.783   0.000   2.644
 34        0.862   1.783   0.000   2.645
 35        0.841   1.807   0.000   2.648
 36        1.246   2.612   0.000   3.858
 37        1.249   2.604   0.000   3.853
 38        1.248   2.613   0.000   3.861
 39        1.248   2.605   0.000   3.852
 40        1.248   2.611   0.000   3.860
 41        1.248   2.607   0.000   3.855
 42        1.249   2.613   0.000   3.862
 43        1.247   2.605   0.000   3.852
 44        1.248   2.612   0.000   3.860
 45        1.248   2.606   0.000   3.854
 46        1.245   2.611   0.000   3.856
 47        1.249   2.602   0.000   3.851
 48        1.257   2.583   0.000   3.840
 49        1.257   2.571   0.000   3.828
 50        1.257   2.582   0.000   3.838
 51        1.256   2.571   0.000   3.828
 52        1.257   2.558   0.000   3.815
 53        1.257   2.571   0.000   3.828
 54        1.601   3.525   0.000   5.126
 55        1.599   3.530   0.000   5.129
 56        1.599   3.532   0.000   5.131
 57        1.599   3.531   0.000   5.130
 58        1.601   3.526   0.000   5.127
 59        1.599   3.530   0.000   5.129
 60        1.601   3.272   0.000   4.873
------------------------------------------------
tot       58.534 108.181  36.315 203.030
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.022   0.011   2.581   2.614
  2        0.020   0.036   3.477   3.533
  3        0.021   0.037   3.501   3.559
  4        0.021   0.037   3.467   3.526
  5        0.020   0.037   3.501   3.559
  6        0.022   0.038   3.467   3.526
  7        0.001   0.000   0.000   0.001
  8        0.001   0.000   0.000   0.001
  9        0.001   0.000   0.000   0.001
 10        0.001   0.000   0.000   0.001
 11        0.001   0.000   0.000   0.001
 12        0.001   0.000   0.000   0.001
 13        0.000   0.001   0.000   0.001
 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        0.001   0.008   0.000   0.009
 18        0.002   0.010   0.000   0.013
 19        0.002   0.010   0.000   0.013
 20        0.002   0.009   0.000   0.011
 21        0.001   0.005   0.000   0.007
 22        0.002   0.009   0.000   0.011
 23        0.002   0.009   0.000   0.011
 24        0.002   0.011   0.000   0.013
 25        0.001   0.005   0.000   0.007
 26        0.002   0.009   0.000   0.011
 27        0.001   0.007   0.000   0.009
 28        0.002   0.010   0.000   0.013
 29        0.001   0.005   0.000   0.005
 30        0.001   0.005   0.000   0.006
 31        0.001   0.005   0.000   0.006
 32        0.001   0.005   0.000   0.006
 33        0.001   0.006   0.000   0.007
 34        0.001   0.007   0.000   0.008
 35        0.001   0.003   0.000   0.004
 36        0.004   0.014   0.000   0.019
 37        0.010   0.032   0.000   0.042
 38        0.010   0.028   0.000   0.039
 39        0.010   0.030   0.000   0.040
 40        0.010   0.041   0.000   0.051
 41        0.009   0.028   0.000   0.037
 42        0.010   0.029   0.000   0.039
 43        0.009   0.028   0.000   0.038
 44        0.010   0.039   0.000   0.049
 45        0.010   0.029   0.000   0.039
 46        0.004   0.015   0.000   0.020
 47        0.010   0.031   0.000   0.041
 48        0.014   0.026   0.000   0.040
 49        0.014   0.020   0.000   0.034
 50        0.014   0.025   0.000   0.039
 51        0.014   0.019   0.000   0.033
 52       -0.003  -0.023   0.000  -0.026
 53        0.015   0.025   0.000   0.039
 54        0.009   0.170   0.000   0.179
 55        0.008   0.150   0.000   0.158
 56        0.008   0.144   0.000   0.152
 57        0.008   0.150   0.000   0.158
 58        0.009   0.170   0.000   0.179
 59        0.008   0.150   0.000   0.159
 60        0.007   0.512   0.000   0.519
------------------------------------------------
tot        0.394   2.220  19.993  22.607
 

 total amount of memory used by VASP on root node   139805. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      31251. kBytes
   fftplans  :       5290. kBytes
   grid      :      17368. kBytes
   one-center:        186. kBytes
   wavefun   :      55710. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      233.550
                            User time (sec):      229.559
                          System time (sec):        3.991
                         Elapsed time (sec):      236.009
  
                   Maximum memory used (kb):      303232.
                   Average memory used (kb):           0.
  
                          Minor page faults:        80172
                          Major page faults:            7
                 Voluntary context switches:        33222
