 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.02  02:52:45
 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 Ni 02Aug2007                  
 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 Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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: Ni  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: Ni  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.806  0.110  0.306-  56 1.96  66 2.04  70 2.04  76 2.36  74 2.36
   2  0.196  0.890  0.696-  57 1.95  71 2.02  67 2.04  77 2.32  75 2.36
   3  0.500  0.194  0.306-  58 1.96  68 2.05  62 2.05  78 2.35  76 2.35
   4  0.501  0.803  0.696-  86 1.83  59 1.96  63 1.98  69 1.99  77 2.45  79 2.48
   5  0.195  0.194  0.389-  60 1.96  72 2.04  65 2.04  74 2.36  78 2.36
   6  0.808  0.805  0.609-  61 1.95  64 2.03  73 2.05  79 2.30  75 2.36
   7  0.644  0.381  0.393-  32 1.09
   8  0.368  0.622  0.611-  33 1.09
   9  0.249  0.108  0.490-  34 1.09
  10  0.751  0.890  0.512-  35 1.09
  11  0.758  0.010  0.120-  36 1.09
  12  0.235  0.988  0.878-  37 1.09
  13  0.358  0.107  0.119-  38 1.09
  14  0.635  0.890  0.878-  39 1.09
  15  0.751  0.010  0.392-  41 1.09
  16  0.251  0.989  0.611-  40 1.09
  17  0.243  0.379  0.489-  42 1.09
  18  0.769  0.622  0.513-  43 1.09
  19  0.409  0.760  0.763-  86 0.98
  20  0.826  0.317  0.395-  62 1.37  32 1.41  30 1.42
  21  0.186  0.684  0.606-  63 1.38  33 1.41  31 1.42
  22  0.572  0.894  0.580-  64 1.37  35 1.41  28 1.42
  23  0.430  0.105  0.423-  65 1.37  34 1.41  29 1.42
  24  0.006  0.077  0.183-  66 1.37  36 1.41  26 1.42
  25  0.987  0.921  0.815-  67 1.37  37 1.40  27 1.42
  26  0.175  0.104  0.182-  68 1.37  38 1.41  24 1.42
  27  0.818  0.894  0.815-  69 1.37  39 1.41  25 1.42
  28  0.432  0.922  0.608-  71 1.37  40 1.41  22 1.42
  29  0.571  0.077  0.395-  70 1.37  41 1.41  23 1.42
  30  0.995  0.317  0.423-  72 1.37  42 1.41  20 1.42
  31  0.017  0.684  0.579-  73 1.37  43 1.40  21 1.42
  32  0.772  0.379  0.412-   7 1.09  44 1.38  20 1.41
  33  0.240  0.622  0.590-   8 1.09  45 1.39  21 1.41
  34  0.358  0.088  0.468-   9 1.09  46 1.38  23 1.41
  35  0.643  0.910  0.534-  10 1.09  47 1.38  22 1.41
  36  0.888  0.031  0.121-  11 1.09  48 1.38  24 1.41
  37  0.105  0.967  0.877-  12 1.09  49 1.38  25 1.40
  38  0.229  0.088  0.120-  13 1.09  50 1.38  26 1.41
  39  0.763  0.910  0.877-  14 1.09  51 1.38  27 1.41
  40  0.360  0.967  0.591-  16 1.09  52 1.38  28 1.41
  41  0.642  0.032  0.412-  15 1.09  53 1.38  29 1.41
  42  0.113  0.378  0.468-  17 1.09  54 1.38  30 1.41
  43  0.899  0.623  0.534-  18 1.09  55 1.38  31 1.40
  44  0.890  0.440  0.457-  81 1.38  32 1.38  54 1.42
  45  0.123  0.562  0.546-  80 1.38  33 1.39  55 1.43
  46  0.430  0.044  0.484-  82 1.38  34 1.38  53 1.42
  47  0.571  0.955  0.518-  83 1.38  35 1.38  52 1.43
  48  0.943  0.015  0.060-  84 1.38  36 1.38  50 1.42
  49  0.049  0.982  0.938-  85 1.38  37 1.38  51 1.42
  50  0.112  0.043  0.060-  85 1.38  38 1.38  48 1.42
  51  0.880  0.954  0.937-  84 1.38  39 1.38  49 1.42
  52  0.430  0.983  0.546-  82 1.38  40 1.38  47 1.43
  53  0.570  0.016  0.456-  83 1.38  41 1.38  46 1.42
  54  0.058  0.439  0.485-  42 1.38  80 1.38  44 1.42
  55  0.954  0.562  0.518-  43 1.38  81 1.38  45 1.43
  56  0.857  0.212  0.356-  72 1.33  62 1.33   1 1.96
  57  0.152  0.790  0.644-  73 1.33  63 1.33   2 1.95
  58  0.500  0.143  0.356-  70 1.33  65 1.33   3 1.96
  59  0.503  0.855  0.646-  64 1.33  71 1.33   4 1.96
  60  0.144  0.143  0.288-  68 1.33  66 1.33   5 1.96
  61  0.852  0.856  0.710-  69 1.32  67 1.33   6 1.95
  62  0.745  0.250  0.353-  56 1.33  20 1.37   3 2.05
  63  0.265  0.753  0.646-  57 1.33  21 1.38   4 1.98
  64  0.611  0.852  0.605-  59 1.33  22 1.37   6 2.03
  65  0.390  0.146  0.397-  58 1.33  23 1.37   5 2.04
  66  0.993  0.103  0.250-  60 1.33  24 1.37   1 2.04
  67  0.003  0.896  0.748-  61 1.33  25 1.37   2 2.04
  68  0.256  0.146  0.250-  60 1.33  26 1.37   3 2.05
  69  0.738  0.854  0.747-  61 1.32  27 1.37   4 1.99
  70  0.610  0.103  0.354-  58 1.33  29 1.37   1 2.04
  71  0.394  0.896  0.650-  59 1.33  28 1.37   2 2.02
  72  0.007  0.249  0.397-  56 1.33  30 1.37   5 2.04
  73  0.002  0.752  0.604-  57 1.33  31 1.37   6 2.05
  74  0.000  0.108  0.391-   1 2.36   5 2.36
  75  0.003  0.891  0.609-   6 2.36   2 2.36
  76  0.609  0.108  0.218-   3 2.35   1 2.36
  77  0.388  0.895  0.784-   2 2.32   4 2.45
  78  0.392  0.281  0.391-   3 2.35   5 2.36
  79  0.611  0.716  0.599-   6 2.30   4 2.48
  80  0.174  0.500  0.529-  45 1.38  54 1.38
  81  0.838  0.501  0.474-  44 1.38  55 1.38
  82  0.360  0.027  0.529-  52 1.38  46 1.38
  83  0.639  0.971  0.473-  47 1.38  53 1.38
  84  0.828  0.971  0.999-  51 1.38  48 1.38
  85  0.164  0.026  0.999-  49 1.38  50 1.38
  86  0.508  0.754  0.741-  19 0.98   4 1.83
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.031113  0.003738  0.006442      2.000000
  0.062226  0.007477  0.012883      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    250
   number of dos      NEDOS =    301   number of ions     NIONS =     86
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15931
   dimension x,y,z NGX =    60 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   120 NGYF=  336 NGZF=  336
   support grid    NGXF=   120 NGYF=  336 NGZF=  336
   ions per type =               6  13  36  18   6   7
 NGX,Y,Z   is equivalent  to a cutoff of  12.41, 12.39, 12.39 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.83, 24.78, 24.77 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    60 NGY =  168 NGZ =  168
 SYSTEM =  unknown system                          
 POSCAR =  Ni  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.  14.94 41.91 41.93*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=  -0.148E-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 =  58.69  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  10.00  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 =     391.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.57       273.77
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.789296  1.491554  8.476279  0.622989
  Thomas-Fermi vector in A             =   1.894410
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           54
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     3488.84
      direct lattice vectors                 reciprocal lattice vectors
     8.035220000  0.000000000  0.000000000     0.124452100  0.014953701  0.025766994
    -2.688873493 22.378136387  0.000000000     0.000000000  0.044686474  0.025741308
    -2.674223106-11.176700959 19.402562893     0.000000000  0.000000000  0.051539583

  length of vectors
     8.035220000 22.539100000 22.550600000     0.127968263  0.051570300  0.051539583


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3488.84
      direct lattice vectors                 reciprocal lattice vectors
     8.035220000  0.000000000  0.000000000     0.124452100  0.014953701  0.025766994
    -2.688873493 22.378136387  0.000000000     0.000000000  0.044686474  0.025741308
    -2.674223106-11.176700959 19.402562893     0.000000000  0.000000000  0.051539583

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03111302  0.00373843  0.00644175       0.500
   0.06222605  0.00747685  0.01288350       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.80558576  0.11045423  0.30565189
   0.19562230  0.89040119  0.69571685
   0.50035680  0.19393263  0.30556788
   0.50149985  0.80299945  0.69567408
   0.19469194  0.19375261  0.38883678
   0.80818054  0.80452754  0.60910613
   0.64399717  0.38132017  0.39250176
   0.36833835  0.62163410  0.61106876
   0.24884509  0.10801645  0.48956368
   0.75075727  0.88978230  0.51215914
   0.75832899  0.01025155  0.11961049
   0.23463184  0.98776966  0.87824789
   0.35796901  0.10730367  0.11857042
   0.63487589  0.88972258  0.87807781
   0.75118974  0.01035438  0.39213376
   0.25130060  0.98866897  0.61134759
   0.24283231  0.37936664  0.48921578
   0.76867614  0.62150643  0.51259362
   0.40856418  0.76041696  0.76283015
   0.82642406  0.31715714  0.39530499
   0.18567799  0.68449838  0.60582976
   0.57162761  0.89384630  0.57966517
   0.42958450  0.10457646  0.42282301
   0.00625504  0.07674685  0.18250836
   0.98706405  0.92135588  0.81523766
   0.17473846  0.10417812  0.18232591
   0.81772450  0.89410359  0.81481040
   0.43194233  0.92174642  0.60778105
   0.57061193  0.07707759  0.39536736
   0.99472931  0.31679473  0.42265653
   0.01665008  0.68431446  0.57857254
   0.77242058  0.37942833  0.41220740
   0.24039240  0.62247643  0.58984063
   0.35756852  0.08802835  0.46825360
   0.64271535  0.91003120  0.53385989
   0.88831669  0.03146434  0.12071034
   0.10461411  0.96652976  0.87705888
   0.22931897  0.08750554  0.12022072
   0.76292031  0.91039971  0.87686509
   0.35969427  0.96717412  0.59123478
   0.64242139  0.03170520  0.41201722
   0.11302013  0.37846337  0.46808043
   0.89876982  0.62255776  0.53355838
   0.89013331  0.43973537  0.45670616
   0.12267376  0.56191852  0.54565111
   0.42963996  0.04354326  0.48444322
   0.57051341  0.95451269  0.51780531
   0.94343104  0.01527476  0.05992920
   0.04902094  0.98243606  0.93757614
   0.11194782  0.04317025  0.05980653
   0.88025782  0.95449819  0.93747615
   0.43048105  0.98278160  0.54616032
   0.57001254  0.01555560  0.45645001
   0.05841296  0.43939932  0.48454887
   0.95409246  0.56200762  0.51768883
   0.85662518  0.21153476  0.35607409
   0.15182389  0.79003222  0.64365672
   0.50020433  0.14346539  0.35624984
   0.50257685  0.85472208  0.64630586
   0.14393878  0.14314021  0.28779342
   0.85230340  0.85605638  0.70952122
   0.74451873  0.24954191  0.35341671
   0.26540418  0.75271003  0.64626205
   0.61102569  0.85200277  0.60524427
   0.39034165  0.14631495  0.39680634
   0.99335289  0.10265020  0.25022055
   0.00263785  0.89589872  0.74793212
   0.25633359  0.14593726  0.24994172
   0.73844426  0.85366249  0.74662868
   0.60999423  0.10292931  0.35351722
   0.39362867  0.89589153  0.64960697
   0.00722176  0.24900878  0.39657699
   0.00169545  0.75171908  0.60386352
   0.00006040  0.10813347  0.39105865
   0.00269152  0.89149176  0.60878555
   0.60882452  0.10839293  0.21809851
   0.38847315  0.89502619  0.78387067
   0.39155622  0.28142983  0.39071952
   0.61093944  0.71598229  0.59942906
   0.17363832  0.50037141  0.52915432
   0.83844234  0.50116414  0.47371577
   0.35990513  0.02681327  0.52900950
   0.63946750  0.97089553  0.47303338
   0.82843231  0.97092032  0.99885980
   0.16425457  0.02641887  0.99851603
   0.50759773  0.75356726  0.74073565
 
 position of ions in cartesian coordinates  (Angst):
   5.35868000 -0.94442000  5.93043000
  -2.68281000 12.14970000 13.49869000
   2.68186000  0.92461000  5.92880000
   0.01011000 10.19429000 13.49786000
   0.00358000 -0.01009000  7.54443000
   2.70175000 11.19603000 11.81822000
   3.09970000  4.14636000  7.61554000
  -0.34595000  7.08128000 11.85630000
   0.39988000 -3.05450000  9.49879000
   2.27036000 14.18742000  9.93720000
   5.74591000 -1.10744000  2.32075000
  -3.11930000 12.28853000 17.04026000
   2.27075000  1.07603000  2.30057000
   0.36084000 10.09632000 17.03696000
   4.95948000 -4.15105000  7.60840000
  -2.27403000 15.29172000 11.86171000
  -0.37713000  3.02170000  9.49204000
   3.13454000  8.17905000  9.94563000
  -0.80174000  8.49079000 14.80086000
   4.73057000  2.67918000  7.66993000
  -1.96869000  8.54662000 11.75465000
   0.63956000 13.52387000 11.24699000
   2.03989000 -2.38554000  8.20385000
  -0.64417000 -0.32239000  3.54113000
   3.27374000 11.50656000 15.81770000
   0.63636000  0.29351000  3.53759000
   1.98748000 10.90148000 15.80941000
  -0.63305000 13.83398000 11.79251000
   3.32044000 -2.69405000  7.67114000
   6.01077000  2.36537000  8.20062000
  -3.25348000  8.84715000 11.22579000
   4.08400000  3.88378000  7.99788000
  -1.31952000  7.33739000 11.44442000
   1.38423000 -3.26362000  9.08532000
   1.28974000 14.39801000 10.35825000
   6.73041000 -0.64503000  2.34209000
  -4.10373000 11.82651000 17.01719000
   1.28584000  0.61454000  2.33259000
   1.33735000 10.57259000 17.01343000
  -1.29148000 15.03550000 11.47147000
   3.97492000 -3.89549000  7.99419000
  -1.36125000  3.23771000  9.08196000
   4.12098000  7.96826000 10.35240000
   4.74869000  4.73599000  8.86127000
  -1.98441000  6.47611000 10.58703000
   2.03966000 -4.44006000  9.39944000
   0.63291000 15.57286000 10.04675000
   7.37934000 -0.32799000  1.16278000
  -4.75504000 11.50608000 18.19138000
   0.62351000  0.29763000  1.16040000
   1.99952000 10.88200000 18.18944000
  -0.64412000 15.88855000 10.59691000
   3.31770000 -4.75350000  8.85630000
  -2.00792000  4.41728000  9.40149000
   4.77076000  6.79063000 10.04449000
   5.36216000  0.75402000  6.90875000
  -2.62564000 10.48549000 12.48859000
   2.68080000 -0.77121000  6.91216000
   0.01171000 11.90352000 12.53999000
   0.00207000 -0.01337000  5.58393000
   2.64920000 11.22684000 13.76653000
   4.36627000  1.63425000  6.85719000
  -1.61961000  9.62117000 12.53914000
   1.00024000 12.30160000 11.74329000
   1.68191000 -1.16073000  7.69906000
   7.03665000 -0.49952000  4.85492000
  -4.38790000 11.68913000 14.51180000
   0.99889000  0.47228000  4.84951000
   1.64152000 10.75853000 14.48651000
   3.67929000 -1.64779000  6.85914000
  -0.98324000 12.78792000 12.60404000
  -1.67206000  1.13993000  7.69461000
  -3.62252000 10.07287000 11.71650000
  -1.33605000 -1.95092000  7.58754000
  -4.00351000 13.14571000 11.81200000
   4.01734000 -0.01199000  4.23167000
  -1.38139000 11.26793000 15.20910000
   1.34464000  1.93092000  7.58096000
   1.38084000  9.32271000 11.63046000
  -1.36529000  5.28318000 10.26695000
   4.12268000  5.92054000  9.19130000
   1.40513000 -5.31255000 10.26414000
   1.26265000 16.43988000  9.17806000
   1.37478000 10.56343000 19.38044000
  -1.42147000-10.56891000 19.37377000
   0.07152000  8.58445000 14.37217000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   93765
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   93930
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   94010

 maximum and minimum number of plane-waves per node :      9403     9344

 maximum number of plane-waves:     94010
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   41   IZMAX=   41
   IXMIN=  -15   IYMIN=  -41   IZMIN=  -41

 NGX is ok and might be reduce to  60
 NGY is ok and might be reduce to 166
 NGZ is ok and might be reduce to 166

 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   186783. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37338. kBytes
   fftplans  :      11841. kBytes
   grid      :      38997. kBytes
   one-center:        279. kBytes
   wavefun   :      68328. kBytes
 
     INWAV:  cpu time    8.3175: real time    8.3471
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 83   NGZ = 83
  (NGX  =120   NGY  =336   NGZ  =336)
  gives a total of 199781 points

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


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


 Maximum index for augmentation-charges          731 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.117
 Maximum number of real-space cells 5x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0043


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


    POTLOK:  cpu time    0.6046: real time    0.6064
    SETDIJ:  cpu time    0.0345: real time    0.0405
    TRIAL :  cpu time    9.9006: real time    9.9414
    CORREC:  cpu time    3.6658: real time    3.6679
    CHARGE:  cpu time    0.8394: real time    0.8394
    --------------------------------------------
      LOOP:  cpu time   15.0727: real time   15.1243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6083176E+03  (-0.7338738E-08)
 number of electron     391.0000002 magnetization      11.0000001
 augmentation part       43.4061636 magnetization       6.9216649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.62726633
  Ewald energy   TEWEN  =     46316.65973090
  -Hartree energ DENC   =    -65907.14683369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1402.94414117
  PAW double counting   =     37545.47253044   -38026.34323070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4314.74404415
  atomic energy  EATOM  =     22172.21279046
  ---------------------------------------------------
  free energy    TOTEN  =      -608.31764925 eV

  energy without entropy =     -608.31764925  energy(sigma->0) =     -608.31764925


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




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


    POTLOK:  cpu time    0.5995: real time    0.5997
    SETDIJ:  cpu time    0.0241: real time    0.0241
    TRIAL :  cpu time   10.1326: real time   10.2195
    CORREC:  cpu time    3.8384: real time    3.8399
    CHARGE:  cpu time    0.8517: real time    0.8518
    --------------------------------------------
      LOOP:  cpu time   15.4473: real time   15.5371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5384209E-09  (-0.5405800E-08)
 number of electron     391.0000002 magnetization      11.0000001
 augmentation part       43.4061677 magnetization       6.9216591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.62726633
  Ewald energy   TEWEN  =     46316.65973090
  -Hartree energ DENC   =    -65907.14684368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1402.94413964
  PAW double counting   =     37545.47612287   -38026.34676346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4314.74409231
  atomic energy  EATOM  =     22172.21279046
  ---------------------------------------------------
  free energy    TOTEN  =      -608.31764925 eV

  energy without entropy =     -608.31764925  energy(sigma->0) =     -608.31764925


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


  average scaling for gradient   1.0972


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -94.8879       2 -95.0166       3 -94.8861       4 -95.4755       5 -94.8874
       6 -94.9790       7 -40.8591       8 -40.6785       9 -40.9069      10 -40.9543
      11 -40.8635      12 -40.8911      13 -40.8713      14 -40.7725      15 -40.9051
      16 -40.9526      17 -40.8521      18 -40.8395      19 -41.9219      20 -58.3211
      21 -58.4475      22 -58.4424      23 -58.3580      24 -58.3266      25 -58.3861
      26 -58.3273      27 -58.4246      28 -58.4515      29 -58.3565      30 -58.3188
      31 -58.3857      32 -57.5671      33 -57.5383      34 -57.6207      35 -57.6603
      36 -57.5761      37 -57.5783      38 -57.5792      39 -57.5659      40 -57.6677
      41 -57.6157      42 -57.5646      43 -57.5495      44 -59.1592      45 -59.1675
      46 -59.2153      47 -59.2629      48 -59.1686      49 -59.1810      50 -59.1713
      51 -59.1733      52 -59.2672      53 -59.2127      54 -59.1558      55 -59.1629
      56 -74.0353      57 -74.2137      58 -74.0615      59 -74.3002      60 -74.0390
      61 -74.1856      62 -73.2013      63 -73.6154      64 -73.3651      65 -73.2324
      66 -73.2112      67 -73.3117      68 -73.2052      69 -73.5370      70 -73.2302
      71 -73.3792      72 -73.2117      73 -73.3257      74 -98.1070      75 -98.1821
      76 -98.1064      77 -98.1710      78 -98.1023      79 -98.0136      80 -80.5976
      81 -80.6189      82 -80.6919      83 -80.6929      84 -80.6098      85 -80.6350
      86 -77.7566
 
 
 
 E-fermi :  -3.3286     XC(G=0):  -3.0897     alpha+bet : -2.3673


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6191      1.00000
      2     -26.5449      1.00000
      3     -26.5348      1.00000
      4     -26.3979      1.00000
      5     -26.2981      1.00000
      6     -26.2441      1.00000
      7     -26.2018      1.00000
      8     -26.1078      1.00000
      9     -26.0900      1.00000
     10     -25.7419      1.00000
     11     -25.6658      1.00000
     12     -25.6549      1.00000
     13     -21.5553      1.00000
     14     -21.1232      1.00000
     15     -21.0834      1.00000
     16     -20.9942      1.00000
     17     -20.9734      1.00000
     18     -20.9530      1.00000
     19     -20.8589      1.00000
     20     -20.5926      1.00000
     21     -20.5307      1.00000
     22     -20.5182      1.00000
     23     -20.0109      1.00000
     24     -19.9565      1.00000
     25     -19.9409      1.00000
     26     -18.5031      1.00000
     27     -18.4408      1.00000
     28     -18.4246      1.00000
     29     -18.0508      1.00000
     30     -17.9878      1.00000
     31     -17.9656      1.00000
     32     -17.9334      1.00000
     33     -17.8842      1.00000
     34     -17.8238      1.00000
     35     -17.7720      1.00000
     36     -17.7567      1.00000
     37     -17.6912      1.00000
     38     -17.4719      1.00000
     39     -17.3923      1.00000
     40     -17.3736      1.00000
     41     -17.0845      1.00000
     42     -17.0282      1.00000
     43     -17.0125      1.00000
     44     -15.2657      1.00000
     45     -15.2429      1.00000
     46     -15.2178      1.00000
     47     -15.1803      1.00000
     48     -15.1762      1.00000
     49     -15.1606      1.00000
     50     -14.9294      1.00000
     51     -14.8668      1.00000
     52     -14.8513      1.00000
     53     -13.8516      1.00000
     54     -13.8245      1.00000
     55     -13.6831      1.00000
     56     -13.5595      1.00000
     57     -13.4948      1.00000
     58     -13.4694      1.00000
     59     -13.3312      1.00000
     60     -13.2948      1.00000
     61     -13.2825      1.00000
     62     -12.8208      1.00000
     63     -12.7904      1.00000
     64     -12.6634      1.00000
     65     -12.5904      1.00000
     66     -12.4988      1.00000
     67     -12.4633      1.00000
     68     -12.1607      1.00000
     69     -11.8400      1.00000
     70     -11.8190      1.00000
     71     -11.3067      1.00000
     72     -10.9258      1.00000
     73     -10.9170      1.00000
     74     -10.7088      1.00000
     75     -10.6681      1.00000
     76     -10.6192      1.00000
     77     -10.5474      1.00000
     78     -10.5288      1.00000
     79     -10.3904      1.00000
     80     -10.3198      1.00000
     81     -10.2915      1.00000
     82     -10.2874      1.00000
     83     -10.2472      1.00000
     84     -10.1972      1.00000
     85     -10.1381      1.00000
     86     -10.0934      1.00000
     87     -10.0861      1.00000
     88      -9.8512      1.00000
     89      -9.6681      1.00000
     90      -9.5989      1.00000
     91      -9.5654      1.00000
     92      -9.5584      1.00000
     93      -9.5494      1.00000
     94      -9.4920      1.00000
     95      -9.4641      1.00000
     96      -9.4001      1.00000
     97      -9.3714      1.00000
     98      -9.2300      1.00000
     99      -9.0166      1.00000
    100      -8.9690      1.00000
    101      -8.9276      1.00000
    102      -8.7798      1.00000
    103      -8.7444      1.00000
    104      -8.6805      1.00000
    105      -8.6155      1.00000
    106      -8.6071      1.00000
    107      -8.6068      1.00000
    108      -8.5925      1.00000
    109      -8.5694      1.00000
    110      -8.5170      1.00000
    111      -8.4616      1.00000
    112      -8.4400      1.00000
    113      -8.4379      1.00000
    114      -8.4221      1.00000
    115      -8.3457      1.00000
    116      -8.2252      1.00000
    117      -8.2082      1.00000
    118      -7.9330      1.00000
    119      -7.9030      1.00000
    120      -7.8462      1.00000
    121      -7.7584      1.00000
    122      -7.7169      1.00000
    123      -7.6981      1.00000
    124      -7.6351      1.00000
    125      -7.6333      1.00000
    126      -7.6024      1.00000
    127      -7.5276      1.00000
    128      -7.5041      1.00000
    129      -7.4416      1.00000
    130      -7.3629      1.00000
    131      -7.2328      1.00000
    132      -7.2003      1.00000
    133      -7.0782      1.00000
    134      -7.0176      1.00000
    135      -7.0055      1.00000
    136      -6.9606      1.00000
    137      -6.8050      1.00000
    138      -6.7676      1.00000
    139      -6.7574      1.00000
    140      -6.6551      1.00000
    141      -6.6369      1.00000
    142      -6.6165      1.00000
    143      -6.6081      1.00000
    144      -6.5991      1.00000
    145      -6.5916      1.00000
    146      -6.5291      1.00000
    147      -6.4862      1.00000
    148      -6.4254      1.00000
    149      -6.2866      1.00000
    150      -6.2520      1.00000
    151      -6.2477      1.00000
    152      -6.2400      1.00000
    153      -6.1614      1.00000
    154      -6.0633      1.00000
    155      -5.9048      1.00000
    156      -5.8302      1.00000
    157      -5.8192      1.00000
    158      -5.7703      1.00000
    159      -5.7248      1.00000
    160      -5.5798      1.00000
    161      -5.5399      1.00000
    162      -5.4920      1.00000
    163      -5.4668      1.00000
    164      -5.4609      1.00000
    165      -5.3915      1.00000
    166      -5.3889      1.00000
    167      -5.3633      1.00000
    168      -5.3532      1.00000
    169      -5.3354      1.00000
    170      -5.2109      1.00000
    171      -5.1908      1.00000
    172      -4.9594      1.00000
    173      -4.9047      1.00000
    174      -4.8478      1.00000
    175      -4.8272      1.00000
    176      -4.7793      1.00000
    177      -4.7714      1.00000
    178      -4.7636      1.00000
    179      -4.6849      1.00000
    180      -4.6759      1.00000
    181      -4.6109      1.00000
    182      -4.5839      1.00000
    183      -4.5428      1.00000
    184      -4.5256      1.00000
    185      -4.4066      1.00000
    186      -4.3710      1.00000
    187      -4.3450      1.00000
    188      -4.1593      1.00000
    189      -4.0136      1.00000
    190      -3.8794      1.00000
    191      -3.8749      1.00000
    192      -3.8251      1.00000
    193      -3.7553      1.00000
    194      -3.5836      1.00000
    195      -3.5732      1.00000
    196      -3.5457      1.00000
    197      -3.4982      1.00000
    198      -3.4942      1.00000
    199      -3.4176      1.00000
    200      -3.4101      1.00000
    201      -3.4016      1.00000
    202      -2.6057      0.00000
    203      -0.9578      0.00000
    204      -0.7931      0.00000
    205      -0.7732      0.00000
    206      -0.7620      0.00000
    207      -0.6369      0.00000
    208      -0.6112      0.00000
    209       0.4515      0.00000
    210       0.5084      0.00000
    211       0.5304      0.00000
    212       0.7452      0.00000
    213       0.8006      0.00000
    214       0.8066      0.00000
    215       0.8597      0.00000
    216       0.8850      0.00000
    217       0.9032      0.00000
    218       0.9447      0.00000
    219       1.1198      0.00000
    220       1.2388      0.00000
    221       1.2888      0.00000
    222       1.4070      0.00000
    223       1.6273      0.00000
    224       1.6577      0.00000
    225       1.6612      0.00000
    226       1.7209      0.00000
    227       1.7363      0.00000
    228       1.8473      0.00000
    229       1.8702      0.00000
    230       2.1013      0.00000
    231       2.1577      0.00000
    232       2.2038      0.00000
    233       2.2537      0.00000
    234       2.2685      0.00000
    235       2.3081      0.00000
    236       2.3647      0.00000
    237       2.4485      0.00000
    238       2.5244      0.00000
    239       2.8301      0.00000
    240       2.8501      0.00000
    241       2.9400      0.00000
    242       2.9491      0.00000
    243       2.9864      0.00000
    244       3.0766      0.00000
    245       3.1010      0.00000
    246       3.1397      0.00000
    247       3.1671      0.00000
    248       3.2166      0.00000
    249       3.3575      0.00000
    250       3.3846      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6191      1.00000
      2     -26.5449      1.00000
      3     -26.5348      1.00000
      4     -26.3864      1.00000
      5     -26.3166      1.00000
      6     -26.2374      1.00000
      7     -26.1919      1.00000
      8     -26.1288      1.00000
      9     -26.0791      1.00000
     10     -25.7419      1.00000
     11     -25.6659      1.00000
     12     -25.6549      1.00000
     13     -21.5542      1.00000
     14     -21.1123      1.00000
     15     -21.0821      1.00000
     16     -21.0130      1.00000
     17     -20.9673      1.00000
     18     -20.9435      1.00000
     19     -20.8807      1.00000
     20     -20.5914      1.00000
     21     -20.5302      1.00000
     22     -20.5178      1.00000
     23     -20.0070      1.00000
     24     -19.9582      1.00000
     25     -19.9393      1.00000
     26     -18.4946      1.00000
     27     -18.4480      1.00000
     28     -18.4160      1.00000
     29     -18.0593      1.00000
     30     -18.0003      1.00000
     31     -17.9706      1.00000
     32     -17.9157      1.00000
     33     -17.8558      1.00000
     34     -17.8275      1.00000
     35     -17.7806      1.00000
     36     -17.7491      1.00000
     37     -17.6913      1.00000
     38     -17.4645      1.00000
     39     -17.4056      1.00000
     40     -17.3884      1.00000
     41     -17.0734      1.00000
     42     -17.0170      1.00000
     43     -17.0069      1.00000
     44     -15.2680      1.00000
     45     -15.2506      1.00000
     46     -15.2118      1.00000
     47     -15.1780      1.00000
     48     -15.1681      1.00000
     49     -15.1566      1.00000
     50     -14.9309      1.00000
     51     -14.8683      1.00000
     52     -14.8517      1.00000
     53     -13.8393      1.00000
     54     -13.8153      1.00000
     55     -13.7092      1.00000
     56     -13.5779      1.00000
     57     -13.5123      1.00000
     58     -13.4931      1.00000
     59     -13.3456      1.00000
     60     -13.3321      1.00000
     61     -13.2783      1.00000
     62     -12.8053      1.00000
     63     -12.7869      1.00000
     64     -12.6873      1.00000
     65     -12.5665      1.00000
     66     -12.5109      1.00000
     67     -12.4856      1.00000
     68     -12.1102      1.00000
     69     -11.8943      1.00000
     70     -11.8526      1.00000
     71     -11.2392      1.00000
     72     -10.9580      1.00000
     73     -10.9281      1.00000
     74     -10.7594      1.00000
     75     -10.6372      1.00000
     76     -10.5922      1.00000
     77     -10.5469      1.00000
     78     -10.4727      1.00000
     79     -10.3938      1.00000
     80     -10.3367      1.00000
     81     -10.3311      1.00000
     82     -10.2691      1.00000
     83     -10.2425      1.00000
     84     -10.1986      1.00000
     85     -10.1539      1.00000
     86     -10.0842      1.00000
     87     -10.0521      1.00000
     88      -9.8806      1.00000
     89      -9.6537      1.00000
     90      -9.5731      1.00000
     91      -9.5512      1.00000
     92      -9.5450      1.00000
     93      -9.5206      1.00000
     94      -9.4759      1.00000
     95      -9.4517      1.00000
     96      -9.4069      1.00000
     97      -9.3483      1.00000
     98      -9.2191      1.00000
     99      -9.0098      1.00000
    100      -8.9670      1.00000
    101      -8.9317      1.00000
    102      -8.8686      1.00000
    103      -8.7140      1.00000
    104      -8.6819      1.00000
    105      -8.6422      1.00000
    106      -8.6072      1.00000
    107      -8.5967      1.00000
    108      -8.5886      1.00000
    109      -8.5392      1.00000
    110      -8.4910      1.00000
    111      -8.4650      1.00000
    112      -8.4441      1.00000
    113      -8.4058      1.00000
    114      -8.3714      1.00000
    115      -8.3393      1.00000
    116      -8.1072      1.00000
    117      -8.1000      1.00000
    118      -8.0165      1.00000
    119      -7.8847      1.00000
    120      -7.8654      1.00000
    121      -7.8366      1.00000
    122      -7.7390      1.00000
    123      -7.7073      1.00000
    124      -7.6687      1.00000
    125      -7.6259      1.00000
    126      -7.6233      1.00000
    127      -7.5334      1.00000
    128      -7.4598      1.00000
    129      -7.3799      1.00000
    130      -7.2731      1.00000
    131      -7.2358      1.00000
    132      -7.1980      1.00000
    133      -7.0968      1.00000
    134      -7.0619      1.00000
    135      -7.0133      1.00000
    136      -7.0005      1.00000
    137      -6.9264      1.00000
    138      -6.8906      1.00000
    139      -6.8682      1.00000
    140      -6.8389      1.00000
    141      -6.7252      1.00000
    142      -6.6916      1.00000
    143      -6.6380      1.00000
    144      -6.5413      1.00000
    145      -6.4803      1.00000
    146      -6.4598      1.00000
    147      -6.4221      1.00000
    148      -6.3704      1.00000
    149      -6.2999      1.00000
    150      -6.2632      1.00000
    151      -6.2025      1.00000
    152      -6.1701      1.00000
    153      -6.1098      1.00000
    154      -6.0153      1.00000
    155      -5.9524      1.00000
    156      -5.8380      1.00000
    157      -5.7510      1.00000
    158      -5.6996      1.00000
    159      -5.6628      1.00000
    160      -5.5868      1.00000
    161      -5.5516      1.00000
    162      -5.5293      1.00000
    163      -5.5045      1.00000
    164      -5.4368      1.00000
    165      -5.4034      1.00000
    166      -5.3922      1.00000
    167      -5.3412      1.00000
    168      -5.3194      1.00000
    169      -5.2146      1.00000
    170      -5.1853      1.00000
    171      -5.1713      1.00000
    172      -4.9541      1.00000
    173      -4.9093      1.00000
    174      -4.8930      1.00000
    175      -4.8654      1.00000
    176      -4.8479      1.00000
    177      -4.8054      1.00000
    178      -4.7323      1.00000
    179      -4.7218      1.00000
    180      -4.6703      1.00000
    181      -4.6605      1.00000
    182      -4.6364      1.00000
    183      -4.5919      1.00000
    184      -4.4657      1.00000
    185      -4.3966      1.00000
    186      -4.3742      1.00000
    187      -4.3483      1.00000
    188      -4.1751      1.00000
    189      -3.9692      1.00000
    190      -3.8872      1.00000
    191      -3.8390      1.00000
    192      -3.8267      1.00000
    193      -3.7586      1.00000
    194      -3.5932      1.00000
    195      -3.5816      1.00000
    196      -3.5602      1.00000
    197      -3.5395      1.00000
    198      -3.5264      1.00000
    199      -3.4976      1.00000
    200      -3.4117      1.00000
    201      -3.3931      1.00000
    202      -2.5902      0.00000
    203      -0.9270      0.00000
    204      -0.8077      0.00000
    205      -0.7773      0.00000
    206      -0.7241      0.00000
    207      -0.6444      0.00000
    208      -0.6082      0.00000
    209       0.4517      0.00000
    210       0.4996      0.00000
    211       0.5191      0.00000
    212       0.6841      0.00000
    213       0.7378      0.00000
    214       0.7617      0.00000
    215       0.8366      0.00000
    216       0.8890      0.00000
    217       0.9260      0.00000
    218       1.0785      0.00000
    219       1.2399      0.00000
    220       1.2991      0.00000
    221       1.3857      0.00000
    222       1.4877      0.00000
    223       1.6689      0.00000
    224       1.6961      0.00000
    225       1.7266      0.00000
    226       1.7387      0.00000
    227       1.7453      0.00000
    228       1.8054      0.00000
    229       1.8604      0.00000
    230       2.1124      0.00000
    231       2.1585      0.00000
    232       2.1946      0.00000
    233       2.2270      0.00000
    234       2.2779      0.00000
    235       2.3691      0.00000
    236       2.4317      0.00000
    237       2.4444      0.00000
    238       2.4854      0.00000
    239       2.5224      0.00000
    240       2.6651      0.00000
    241       2.7786      0.00000
    242       2.8752      0.00000
    243       2.9295      0.00000
    244       2.9576      0.00000
    245       3.0091      0.00000
    246       3.0174      0.00000
    247       3.1308      0.00000
    248       3.1727      0.00000
    249       3.3030      0.00000
    250       3.4086      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6191      1.00000
      2     -26.5449      1.00000
      3     -26.5347      1.00000
      4     -26.3644      1.00000
      5     -26.3437      1.00000
      6     -26.2326      1.00000
      7     -26.1734      1.00000
      8     -26.1530      1.00000
      9     -26.0736      1.00000
     10     -25.7419      1.00000
     11     -25.6659      1.00000
     12     -25.6549      1.00000
     13     -21.5529      1.00000
     14     -21.1028      1.00000
     15     -21.0683      1.00000
     16     -21.0429      1.00000
     17     -20.9521      1.00000
     18     -20.9265      1.00000
     19     -20.9189      1.00000
     20     -20.5902      1.00000
     21     -20.5296      1.00000
     22     -20.5173      1.00000
     23     -20.0026      1.00000
     24     -19.9604      1.00000
     25     -19.9377      1.00000
     26     -18.4805      1.00000
     27     -18.4606      1.00000
     28     -18.4071      1.00000
     29     -18.0671      1.00000
     30     -18.0133      1.00000
     31     -17.9738      1.00000
     32     -17.8936      1.00000
     33     -17.8387      1.00000
     34     -17.8135      1.00000
     35     -17.7986      1.00000
     36     -17.7435      1.00000
     37     -17.6929      1.00000
     38     -17.4559      1.00000
     39     -17.4190      1.00000
     40     -17.4026      1.00000
     41     -17.0632      1.00000
     42     -17.0137      1.00000
     43     -16.9942      1.00000
     44     -15.2672      1.00000
     45     -15.2624      1.00000
     46     -15.2025      1.00000
     47     -15.1782      1.00000
     48     -15.1581      1.00000
     49     -15.1541      1.00000
     50     -14.9325      1.00000
     51     -14.8700      1.00000
     52     -14.8518      1.00000
     53     -13.8251      1.00000
     54     -13.7959      1.00000
     55     -13.7462      1.00000
     56     -13.6010      1.00000
     57     -13.5355      1.00000
     58     -13.5023      1.00000
     59     -13.3810      1.00000
     60     -13.3597      1.00000
     61     -13.2650      1.00000
     62     -12.7856      1.00000
     63     -12.7796      1.00000
     64     -12.7155      1.00000
     65     -12.5607      1.00000
     66     -12.5458      1.00000
     67     -12.4673      1.00000
     68     -12.0065      1.00000
     69     -12.0024      1.00000
     70     -11.8867      1.00000
     71     -11.1158      1.00000
     72     -11.0556      1.00000
     73     -10.9255      1.00000
     74     -10.7993      1.00000
     75     -10.6250      1.00000
     76     -10.5301      1.00000
     77     -10.5211      1.00000
     78     -10.4797      1.00000
     79     -10.3986      1.00000
     80     -10.3644      1.00000
     81     -10.3155      1.00000
     82     -10.2705      1.00000
     83     -10.2372      1.00000
     84     -10.2146      1.00000
     85     -10.1986      1.00000
     86     -10.0427      1.00000
     87      -9.9951      1.00000
     88      -9.9424      1.00000
     89      -9.6443      1.00000
     90      -9.5651      1.00000
     91      -9.5438      1.00000
     92      -9.5239      1.00000
     93      -9.5021      1.00000
     94      -9.4780      1.00000
     95      -9.4481      1.00000
     96      -9.4226      1.00000
     97      -9.3698      1.00000
     98      -9.2141      1.00000
     99      -9.0057      1.00000
    100      -8.9654      1.00000
    101      -8.9335      1.00000
    102      -8.6884      1.00000
    103      -8.6811      1.00000
    104      -8.6249      1.00000
    105      -8.6053      1.00000
    106      -8.5921      1.00000
    107      -8.5663      1.00000
    108      -8.5452      1.00000
    109      -8.5341      1.00000
    110      -8.4811      1.00000
    111      -8.4608      1.00000
    112      -8.4480      1.00000
    113      -8.4157      1.00000
    114      -8.3789      1.00000
    115      -8.3085      1.00000
    116      -8.2853      1.00000
    117      -8.2606      1.00000
    118      -7.9122      1.00000
    119      -7.8600      1.00000
    120      -7.8574      1.00000
    121      -7.8285      1.00000
    122      -7.7553      1.00000
    123      -7.7056      1.00000
    124      -7.6439      1.00000
    125      -7.6177      1.00000
    126      -7.5556      1.00000
    127      -7.5529      1.00000
    128      -7.4592      1.00000
    129      -7.3712      1.00000
    130      -7.2918      1.00000
    131      -7.2178      1.00000
    132      -7.1807      1.00000
    133      -7.1439      1.00000
    134      -7.1008      1.00000
    135      -7.0501      1.00000
    136      -7.0468      1.00000
    137      -7.0048      1.00000
    138      -6.9750      1.00000
    139      -6.9144      1.00000
    140      -6.8907      1.00000
    141      -6.7810      1.00000
    142      -6.6798      1.00000
    143      -6.5967      1.00000
    144      -6.5382      1.00000
    145      -6.5295      1.00000
    146      -6.4850      1.00000
    147      -6.4038      1.00000
    148      -6.3494      1.00000
    149      -6.2872      1.00000
    150      -6.2245      1.00000
    151      -6.1947      1.00000
    152      -6.1557      1.00000
    153      -6.1103      1.00000
    154      -5.9194      1.00000
    155      -5.8683      1.00000
    156      -5.8644      1.00000
    157      -5.8102      1.00000
    158      -5.7310      1.00000
    159      -5.6453      1.00000
    160      -5.5879      1.00000
    161      -5.5751      1.00000
    162      -5.4839      1.00000
    163      -5.4594      1.00000
    164      -5.4218      1.00000
    165      -5.3768      1.00000
    166      -5.3128      1.00000
    167      -5.2903      1.00000
    168      -5.2665      1.00000
    169      -5.1754      1.00000
    170      -5.1332      1.00000
    171      -5.1292      1.00000
    172      -5.0020      1.00000
    173      -4.9445      1.00000
    174      -4.9259      1.00000
    175      -4.8957      1.00000
    176      -4.8590      1.00000
    177      -4.7924      1.00000
    178      -4.7756      1.00000
    179      -4.7524      1.00000
    180      -4.7465      1.00000
    181      -4.6899      1.00000
    182      -4.6777      1.00000
    183      -4.5809      1.00000
    184      -4.4710      1.00000
    185      -4.3921      1.00000
    186      -4.3753      1.00000
    187      -4.2805      1.00000
    188      -4.2583      1.00000
    189      -3.9143      1.00000
    190      -3.8947      1.00000
    191      -3.8617      1.00000
    192      -3.8007      1.00000
    193      -3.7601      1.00000
    194      -3.6439      1.00000
    195      -3.6262      1.00000
    196      -3.5784      1.00000
    197      -3.5377      1.00000
    198      -3.5085      1.00000
    199      -3.4747      1.00000
    200      -3.4717      1.00000
    201      -3.4319      1.00000
    202      -2.5744      0.00000
    203      -0.8758      0.00000
    204      -0.8379      0.00000
    205      -0.7756      0.00000
    206      -0.6804      0.00000
    207      -0.6687      0.00000
    208      -0.6053      0.00000
    209       0.4494      0.00000
    210       0.4878      0.00000
    211       0.5084      0.00000
    212       0.6319      0.00000
    213       0.6776      0.00000
    214       0.7167      0.00000
    215       0.7868      0.00000
    216       0.9118      0.00000
    217       0.9579      0.00000
    218       1.3709      0.00000
    219       1.3880      0.00000
    220       1.4704      0.00000
    221       1.4835      0.00000
    222       1.5023      0.00000
    223       1.5442      0.00000
    224       1.6859      0.00000
    225       1.7110      0.00000
    226       1.7246      0.00000
    227       1.7519      0.00000
    228       1.9139      0.00000
    229       1.9356      0.00000
    230       2.0180      0.00000
    231       2.0622      0.00000
    232       2.1701      0.00000
    233       2.2218      0.00000
    234       2.2611      0.00000
    235       2.3279      0.00000
    236       2.3788      0.00000
    237       2.4419      0.00000
    238       2.4545      0.00000
    239       2.5145      0.00000
    240       2.5570      0.00000
    241       2.7130      0.00000
    242       2.8238      0.00000
    243       2.8602      0.00000
    244       2.8697      0.00000
    245       2.9373      0.00000
    246       2.9741      0.00000
    247       3.0288      0.00000
    248       3.1033      0.00000
    249       3.1373      0.00000
    250       3.3134      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6191      1.00000
      2     -26.5455      1.00000
      3     -26.5353      1.00000
      4     -26.3269      1.00000
      5     -26.2192      1.00000
      6     -26.1884      1.00000
      7     -26.1101      1.00000
      8     -26.0164      1.00000
      9     -25.9981      1.00000
     10     -25.7419      1.00000
     11     -25.6666      1.00000
     12     -25.6557      1.00000
     13     -21.5843      1.00000
     14     -21.0548      1.00000
     15     -21.0253      1.00000
     16     -20.9295      1.00000
     17     -20.8869      1.00000
     18     -20.8656      1.00000
     19     -20.7743      1.00000
     20     -20.5828      1.00000
     21     -20.5172      1.00000
     22     -20.5045      1.00000
     23     -19.9900      1.00000
     24     -19.9292      1.00000
     25     -19.9128      1.00000
     26     -18.4641      1.00000
     27     -18.3899      1.00000
     28     -18.3695      1.00000
     29     -18.0397      1.00000
     30     -17.9718      1.00000
     31     -17.9548      1.00000
     32     -17.7124      1.00000
     33     -17.6587      1.00000
     34     -17.6108      1.00000
     35     -17.5723      1.00000
     36     -17.5342      1.00000
     37     -17.4588      1.00000
     38     -17.3838      1.00000
     39     -17.3126      1.00000
     40     -17.2790      1.00000
     41     -17.0667      1.00000
     42     -17.0093      1.00000
     43     -16.9965      1.00000
     44     -15.2435      1.00000
     45     -15.2105      1.00000
     46     -15.1860      1.00000
     47     -15.1459      1.00000
     48     -15.1261      1.00000
     49     -15.1129      1.00000
     50     -14.9144      1.00000
     51     -14.8486      1.00000
     52     -14.8331      1.00000
     53     -13.8059      1.00000
     54     -13.7717      1.00000
     55     -13.6347      1.00000
     56     -13.5287      1.00000
     57     -13.4669      1.00000
     58     -13.4462      1.00000
     59     -13.2646      1.00000
     60     -13.2209      1.00000
     61     -13.2164      1.00000
     62     -12.7790      1.00000
     63     -12.7441      1.00000
     64     -12.6183      1.00000
     65     -12.5086      1.00000
     66     -12.4478      1.00000
     67     -12.4147      1.00000
     68     -12.0681      1.00000
     69     -11.7733      1.00000
     70     -11.7367      1.00000
     71     -11.2066      1.00000
     72     -10.8326      1.00000
     73     -10.8205      1.00000
     74     -10.6359      1.00000
     75     -10.5896      1.00000
     76     -10.5482      1.00000
     77     -10.4820      1.00000
     78     -10.4656      1.00000
     79     -10.3747      1.00000
     80     -10.2616      1.00000
     81     -10.2245      1.00000
     82     -10.2137      1.00000
     83     -10.1880      1.00000
     84     -10.1708      1.00000
     85     -10.1120      1.00000
     86     -10.0689      1.00000
     87     -10.0384      1.00000
     88      -9.8038      1.00000
     89      -9.6515      1.00000
     90      -9.5739      1.00000
     91      -9.5450      1.00000
     92      -9.5331      1.00000
     93      -9.5026      1.00000
     94      -9.4662      1.00000
     95      -9.4410      1.00000
     96      -9.3285      1.00000
     97      -9.2885      1.00000
     98      -9.1311      1.00000
     99      -8.9984      1.00000
    100      -8.9494      1.00000
    101      -8.9106      1.00000
    102      -8.6804      1.00000
    103      -8.6087      1.00000
    104      -8.5985      1.00000
    105      -8.5920      1.00000
    106      -8.5352      1.00000
    107      -8.5278      1.00000
    108      -8.4760      1.00000
    109      -8.4605      1.00000
    110      -8.4092      1.00000
    111      -8.3600      1.00000
    112      -8.3467      1.00000
    113      -8.1788      1.00000
    114      -8.0376      1.00000
    115      -7.9390      1.00000
    116      -7.8535      1.00000
    117      -7.8100      1.00000
    118      -7.7560      1.00000
    119      -7.7267      1.00000
    120      -7.7101      1.00000
    121      -7.4341      1.00000
    122      -7.3757      1.00000
    123      -7.2038      1.00000
    124      -7.1968      1.00000
    125      -7.1389      1.00000
    126      -7.0813      1.00000
    127      -6.9964      1.00000
    128      -6.9620      1.00000
    129      -6.9498      1.00000
    130      -6.9189      1.00000
    131      -6.8853      1.00000
    132      -6.8757      1.00000
    133      -6.8079      1.00000
    134      -6.7000      1.00000
    135      -6.6674      1.00000
    136      -6.6480      1.00000
    137      -6.5860      1.00000
    138      -6.5798      1.00000
    139      -6.5207      1.00000
    140      -6.4885      1.00000
    141      -6.4612      1.00000
    142      -6.4530      1.00000
    143      -6.3945      1.00000
    144      -6.3645      1.00000
    145      -6.3592      1.00000
    146      -6.2747      1.00000
    147      -6.2048      1.00000
    148      -6.1490      1.00000
    149      -6.0141      1.00000
    150      -5.9990      1.00000
    151      -5.9942      1.00000
    152      -5.9812      1.00000
    153      -5.8723      1.00000
    154      -5.8352      1.00000
    155      -5.5663      1.00000
    156      -5.5400      1.00000
    157      -5.5159      1.00000
    158      -5.4625      1.00000
    159      -5.3991      1.00000
    160      -5.2830      1.00000
    161      -5.2594      1.00000
    162      -5.1504      1.00000
    163      -4.9915      1.00000
    164      -4.8395      1.00000
    165      -4.8310      1.00000
    166      -4.7795      1.00000
    167      -4.7046      1.00000
    168      -4.6872      1.00000
    169      -4.5175      1.00000
    170      -4.4782      1.00000
    171      -4.4213      1.00000
    172      -4.4009      1.00000
    173      -4.3741      1.00000
    174      -4.3665      1.00000
    175      -4.2754      1.00000
    176      -4.2113      1.00000
    177      -4.1546      1.00000
    178      -4.0794      1.00000
    179      -4.0379      1.00000
    180      -4.0131      1.00000
    181      -3.9019      1.00000
    182      -3.8952      1.00000
    183      -3.8744      1.00000
    184      -3.8635      1.00000
    185      -3.7214      1.00000
    186      -3.6742      1.00000
    187      -3.6494      1.00000
    188      -3.4987      1.00000
    189      -3.4601      1.00000
    190      -3.4201      1.00000
    191      -2.7549      0.00000
    192      -2.7475      0.00000
    193      -2.6806      0.00000
    194      -2.6785      0.00000
    195      -2.5615      0.00000
    196      -2.3587      0.00000
    197      -2.1361      0.00000
    198      -1.9555      0.00000
    199      -1.9402      0.00000
    200      -1.8811      0.00000
    201      -1.8800      0.00000
    202      -1.8755      0.00000
    203      -0.8568      0.00000
    204      -0.7068      0.00000
    205      -0.6721      0.00000
    206      -0.6611      0.00000
    207      -0.5557      0.00000
    208      -0.5301      0.00000
    209       0.4701      0.00000
    210       0.5212      0.00000
    211       0.5427      0.00000
    212       0.8122      0.00000
    213       0.8930      0.00000
    214       0.9117      0.00000
    215       0.9446      0.00000
    216       0.9953      0.00000
    217       1.0022      0.00000
    218       1.0345      0.00000
    219       1.2431      0.00000
    220       1.2834      0.00000
    221       1.3037      0.00000
    222       1.5781      0.00000
    223       1.6747      0.00000
    224       1.6780      0.00000
    225       1.6942      0.00000
    226       1.7345      0.00000
    227       1.7513      0.00000
    228       1.9076      0.00000
    229       1.9425      0.00000
    230       2.1926      0.00000
    231       2.2430      0.00000
    232       2.2590      0.00000
    233       2.3180      0.00000
    234       2.3234      0.00000
    235       2.3714      0.00000
    236       2.4331      0.00000
    237       2.4704      0.00000
    238       2.6595      0.00000
    239       2.9410      0.00000
    240       2.9701      0.00000
    241       2.9851      0.00000
    242       2.9994      0.00000
    243       3.0392      0.00000
    244       3.0785      0.00000
    245       3.1818      0.00000
    246       3.1938      0.00000
    247       3.2662      0.00000
    248       3.3682      0.00000
    249       3.3937      0.00000
    250       3.4974      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6191      1.00000
      2     -26.5455      1.00000
      3     -26.5353      1.00000
      4     -26.3151      1.00000
      5     -26.2426      1.00000
      6     -26.1771      1.00000
      7     -26.1003      1.00000
      8     -26.0373      1.00000
      9     -25.9872      1.00000
     10     -25.7419      1.00000
     11     -25.6666      1.00000
     12     -25.6557      1.00000
     13     -21.5835      1.00000
     14     -21.0457      1.00000
     15     -21.0211      1.00000
     16     -20.9489      1.00000
     17     -20.8806      1.00000
     18     -20.8571      1.00000
     19     -20.7952      1.00000
     20     -20.5816      1.00000
     21     -20.5165      1.00000
     22     -20.5042      1.00000
     23     -19.9864      1.00000
     24     -19.9306      1.00000
     25     -19.9115      1.00000
     26     -18.4562      1.00000
     27     -18.3968      1.00000
     28     -18.3630      1.00000
     29     -18.0438      1.00000
     30     -17.9779      1.00000
     31     -17.9573      1.00000
     32     -17.6984      1.00000
     33     -17.6402      1.00000
     34     -17.6046      1.00000
     35     -17.5691      1.00000
     36     -17.5370      1.00000
     37     -17.4644      1.00000
     38     -17.3787      1.00000
     39     -17.3241      1.00000
     40     -17.3044      1.00000
     41     -17.0524      1.00000
     42     -16.9986      1.00000
     43     -16.9834      1.00000
     44     -15.2433      1.00000
     45     -15.2173      1.00000
     46     -15.1846      1.00000
     47     -15.1383      1.00000
     48     -15.1168      1.00000
     49     -15.1138      1.00000
     50     -14.9159      1.00000
     51     -14.8501      1.00000
     52     -14.8334      1.00000
     53     -13.7934      1.00000
     54     -13.7633      1.00000
     55     -13.6595      1.00000
     56     -13.5466      1.00000
     57     -13.4830      1.00000
     58     -13.4662      1.00000
     59     -13.2800      1.00000
     60     -13.2673      1.00000
     61     -13.2082      1.00000
     62     -12.7635      1.00000
     63     -12.7405      1.00000
     64     -12.6402      1.00000
     65     -12.4969      1.00000
     66     -12.4578      1.00000
     67     -12.4339      1.00000
     68     -12.0255      1.00000
     69     -11.8263      1.00000
     70     -11.7667      1.00000
     71     -11.1379      1.00000
     72     -10.8575      1.00000
     73     -10.8222      1.00000
     74     -10.6932      1.00000
     75     -10.5659      1.00000
     76     -10.5153      1.00000
     77     -10.4725      1.00000
     78     -10.4012      1.00000
     79     -10.3741      1.00000
     80     -10.2802      1.00000
     81     -10.2561      1.00000
     82     -10.2326      1.00000
     83     -10.2042      1.00000
     84     -10.1723      1.00000
     85     -10.1135      1.00000
     86     -10.0432      1.00000
     87     -10.0149      1.00000
     88      -9.8332      1.00000
     89      -9.6401      1.00000
     90      -9.5582      1.00000
     91      -9.5355      1.00000
     92      -9.5252      1.00000
     93      -9.4680      1.00000
     94      -9.4486      1.00000
     95      -9.4249      1.00000
     96      -9.3434      1.00000
     97      -9.2886      1.00000
     98      -9.1243      1.00000
     99      -8.9920      1.00000
    100      -8.9479      1.00000
    101      -8.9127      1.00000
    102      -8.6816      1.00000
    103      -8.6493      1.00000
    104      -8.6077      1.00000
    105      -8.5950      1.00000
    106      -8.5415      1.00000
    107      -8.5041      1.00000
    108      -8.4716      1.00000
    109      -8.4488      1.00000
    110      -8.4168      1.00000
    111      -8.2932      1.00000
    112      -8.1768      1.00000
    113      -8.1176      1.00000
    114      -8.0511      1.00000
    115      -7.8804      1.00000
    116      -7.8322      1.00000
    117      -7.8054      1.00000
    118      -7.7483      1.00000
    119      -7.7161      1.00000
    120      -7.6920      1.00000
    121      -7.5834      1.00000
    122      -7.3714      1.00000
    123      -7.2823      1.00000
    124      -7.1768      1.00000
    125      -7.1452      1.00000
    126      -7.0305      1.00000
    127      -6.9914      1.00000
    128      -6.9764      1.00000
    129      -6.9467      1.00000
    130      -6.9112      1.00000
    131      -6.8711      1.00000
    132      -6.8598      1.00000
    133      -6.8095      1.00000
    134      -6.7625      1.00000
    135      -6.7352      1.00000
    136      -6.7029      1.00000
    137      -6.6495      1.00000
    138      -6.5982      1.00000
    139      -6.5742      1.00000
    140      -6.5581      1.00000
    141      -6.5479      1.00000
    142      -6.5161      1.00000
    143      -6.4717      1.00000
    144      -6.4278      1.00000
    145      -6.3500      1.00000
    146      -6.2922      1.00000
    147      -6.2066      1.00000
    148      -6.0539      1.00000
    149      -6.0042      1.00000
    150      -5.9836      1.00000
    151      -5.9292      1.00000
    152      -5.9007      1.00000
    153      -5.8614      1.00000
    154      -5.6970      1.00000
    155      -5.5761      1.00000
    156      -5.5397      1.00000
    157      -5.4620      1.00000
    158      -5.3808      1.00000
    159      -5.3295      1.00000
    160      -5.2994      1.00000
    161      -5.2264      1.00000
    162      -5.1946      1.00000
    163      -4.9752      1.00000
    164      -4.9275      1.00000
    165      -4.7946      1.00000
    166      -4.7775      1.00000
    167      -4.7465      1.00000
    168      -4.6573      1.00000
    169      -4.5404      1.00000
    170      -4.4779      1.00000
    171      -4.4682      1.00000
    172      -4.4165      1.00000
    173      -4.3772      1.00000
    174      -4.2883      1.00000
    175      -4.2569      1.00000
    176      -4.1815      1.00000
    177      -4.1363      1.00000
    178      -4.1042      1.00000
    179      -4.0689      1.00000
    180      -3.9916      1.00000
    181      -3.9780      1.00000
    182      -3.9259      1.00000
    183      -3.9090      1.00000
    184      -3.8158      1.00000
    185      -3.7281      1.00000
    186      -3.7110      1.00000
    187      -3.6759      1.00000
    188      -3.4989      1.00000
    189      -3.4576      1.00000
    190      -3.4259      1.00000
    191      -2.7921      0.00000
    192      -2.7011      0.00000
    193      -2.6890      0.00000
    194      -2.6108      0.00000
    195      -2.5719      0.00000
    196      -2.4019      0.00000
    197      -2.1996      0.00000
    198      -1.9727      0.00000
    199      -1.9506      0.00000
    200      -1.9224      0.00000
    201      -1.8559      0.00000
    202      -1.8510      0.00000
    203      -0.8227      0.00000
    204      -0.7052      0.00000
    205      -0.6695      0.00000
    206      -0.6294      0.00000
    207      -0.5567      0.00000
    208      -0.5297      0.00000
    209       0.4691      0.00000
    210       0.5118      0.00000
    211       0.5315      0.00000
    212       0.7630      0.00000
    213       0.8208      0.00000
    214       0.8706      0.00000
    215       0.9157      0.00000
    216       0.9697      0.00000
    217       1.0107      0.00000
    218       1.1381      0.00000
    219       1.3020      0.00000
    220       1.3457      0.00000
    221       1.4830      0.00000
    222       1.6435      0.00000
    223       1.6907      0.00000
    224       1.7284      0.00000
    225       1.7463      0.00000
    226       1.7836      0.00000
    227       1.8038      0.00000
    228       1.8788      0.00000
    229       1.9299      0.00000
    230       2.1903      0.00000
    231       2.2354      0.00000
    232       2.2858      0.00000
    233       2.3159      0.00000
    234       2.3397      0.00000
    235       2.4286      0.00000
    236       2.4828      0.00000
    237       2.5383      0.00000
    238       2.5759      0.00000
    239       2.6241      0.00000
    240       2.7124      0.00000
    241       2.8180      0.00000
    242       2.9056      0.00000
    243       2.9883      0.00000
    244       3.0220      0.00000
    245       3.0689      0.00000
    246       3.1254      0.00000
    247       3.1628      0.00000
    248       3.2928      0.00000
    249       3.3099      0.00000
    250       3.4323      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6191      1.00000
      2     -26.5454      1.00000
      3     -26.5353      1.00000
      4     -26.2917      1.00000
      5     -26.2728      1.00000
      6     -26.1706      1.00000
      7     -26.0822      1.00000
      8     -26.0611      1.00000
      9     -25.9816      1.00000
     10     -25.7419      1.00000
     11     -25.6666      1.00000
     12     -25.6557      1.00000
     13     -21.5827      1.00000
     14     -21.0390      1.00000
     15     -21.0004      1.00000
     16     -20.9823      1.00000
     17     -20.8672      1.00000
     18     -20.8401      1.00000
     19     -20.8316      1.00000
     20     -20.5805      1.00000
     21     -20.5159      1.00000
     22     -20.5039      1.00000
     23     -19.9826      1.00000
     24     -19.9323      1.00000
     25     -19.9102      1.00000
     26     -18.4454      1.00000
     27     -18.4067      1.00000
     28     -18.3563      1.00000
     29     -18.0477      1.00000
     30     -17.9843      1.00000
     31     -17.9596      1.00000
     32     -17.6824      1.00000
     33     -17.6231      1.00000
     34     -17.5846      1.00000
     35     -17.5834      1.00000
     36     -17.5336      1.00000
     37     -17.4721      1.00000
     38     -17.3754      1.00000
     39     -17.3370      1.00000
     40     -17.3237      1.00000
     41     -17.0398      1.00000
     42     -16.9950      1.00000
     43     -16.9651      1.00000
     44     -15.2407      1.00000
     45     -15.2302      1.00000
     46     -15.1758      1.00000
     47     -15.1330      1.00000
     48     -15.1147      1.00000
     49     -15.1086      1.00000
     50     -14.9175      1.00000
     51     -14.8519      1.00000
     52     -14.8335      1.00000
     53     -13.7775      1.00000
     54     -13.7480      1.00000
     55     -13.6938      1.00000
     56     -13.5668      1.00000
     57     -13.5037      1.00000
     58     -13.4780      1.00000
     59     -13.3137      1.00000
     60     -13.2949      1.00000
     61     -13.2005      1.00000
     62     -12.7411      1.00000
     63     -12.7364      1.00000
     64     -12.6675      1.00000
     65     -12.5042      1.00000
     66     -12.4858      1.00000
     67     -12.4164      1.00000
     68     -11.9391      1.00000
     69     -11.9231      1.00000
     70     -11.7957      1.00000
     71     -11.0052      1.00000
     72     -10.9634      1.00000
     73     -10.7981      1.00000
     74     -10.7459      1.00000
     75     -10.5625      1.00000
     76     -10.4574      1.00000
     77     -10.4365      1.00000
     78     -10.3710      1.00000
     79     -10.3434      1.00000
     80     -10.3315      1.00000
     81     -10.2869      1.00000
     82     -10.2463      1.00000
     83     -10.2092      1.00000
     84     -10.1779      1.00000
     85     -10.1508      1.00000
     86     -10.0126      1.00000
     87      -9.9462      1.00000
     88      -9.8962      1.00000
     89      -9.6316      1.00000
     90      -9.5515      1.00000
     91      -9.5301      1.00000
     92      -9.5119      1.00000
     93      -9.4532      1.00000
     94      -9.4267      1.00000
     95      -9.4167      1.00000
     96      -9.3730      1.00000
     97      -9.3106      1.00000
     98      -9.1155      1.00000
     99      -8.9881      1.00000
    100      -8.9465      1.00000
    101      -8.9151      1.00000
    102      -8.6800      1.00000
    103      -8.6088      1.00000
    104      -8.5953      1.00000
    105      -8.5444      1.00000
    106      -8.5277      1.00000
    107      -8.4671      1.00000
    108      -8.4482      1.00000
    109      -8.4221      1.00000
    110      -8.3671      1.00000
    111      -8.2786      1.00000
    112      -8.1929      1.00000
    113      -8.0973      1.00000
    114      -7.9960      1.00000
    115      -7.8490      1.00000
    116      -7.8090      1.00000
    117      -7.7463      1.00000
    118      -7.7355      1.00000
    119      -7.7065      1.00000
    120      -7.6308      1.00000
    121      -7.5987      1.00000
    122      -7.5799      1.00000
    123      -7.2677      1.00000
    124      -7.1689      1.00000
    125      -7.1434      1.00000
    126      -7.0613      1.00000
    127      -7.0172      1.00000
    128      -7.0132      1.00000
    129      -6.9782      1.00000
    130      -6.9185      1.00000
    131      -6.9064      1.00000
    132      -6.8886      1.00000
    133      -6.8611      1.00000
    134      -6.8259      1.00000
    135      -6.7361      1.00000
    136      -6.7105      1.00000
    137      -6.6980      1.00000
    138      -6.6454      1.00000
    139      -6.6114      1.00000
    140      -6.5877      1.00000
    141      -6.5722      1.00000
    142      -6.5375      1.00000
    143      -6.4489      1.00000
    144      -6.3872      1.00000
    145      -6.3702      1.00000
    146      -6.3600      1.00000
    147      -6.2022      1.00000
    148      -6.0565      1.00000
    149      -5.9669      1.00000
    150      -5.9353      1.00000
    151      -5.9161      1.00000
    152      -5.8767      1.00000
    153      -5.8703      1.00000
    154      -5.5626      1.00000
    155      -5.5214      1.00000
    156      -5.4487      1.00000
    157      -5.4238      1.00000
    158      -5.3728      1.00000
    159      -5.3179      1.00000
    160      -5.3083      1.00000
    161      -5.2523      1.00000
    162      -5.1958      1.00000
    163      -5.1265      1.00000
    164      -4.8482      1.00000
    165      -4.8021      1.00000
    166      -4.7790      1.00000
    167      -4.7037      1.00000
    168      -4.6929      1.00000
    169      -4.4802      1.00000
    170      -4.4516      1.00000
    171      -4.4320      1.00000
    172      -4.4243      1.00000
    173      -4.3388      1.00000
    174      -4.3315      1.00000
    175      -4.2469      1.00000
    176      -4.2045      1.00000
    177      -4.1206      1.00000
    178      -4.1184      1.00000
    179      -4.0721      1.00000
    180      -4.0226      1.00000
    181      -4.0157      1.00000
    182      -3.9655      1.00000
    183      -3.9570      1.00000
    184      -3.7813      1.00000
    185      -3.7657      1.00000
    186      -3.7303      1.00000
    187      -3.6837      1.00000
    188      -3.4992      1.00000
    189      -3.4555      1.00000
    190      -3.4328      1.00000
    191      -2.7997      0.00000
    192      -2.6985      0.00000
    193      -2.6771      0.00000
    194      -2.5735      0.00000
    195      -2.5053      0.00000
    196      -2.5038      0.00000
    197      -2.2653      0.00000
    198      -2.0319      0.00000
    199      -1.9159      0.00000
    200      -1.8808      0.00000
    201      -1.8801      0.00000
    202      -1.8637      0.00000
    203      -0.7780      0.00000
    204      -0.7114      0.00000
    205      -0.6637      0.00000
    206      -0.5948      0.00000
    207      -0.5608      0.00000
    208      -0.5347      0.00000
    209       0.4662      0.00000
    210       0.4990      0.00000
    211       0.5206      0.00000
    212       0.7167      0.00000
    213       0.7557      0.00000
    214       0.8218      0.00000
    215       0.8743      0.00000
    216       0.9639      0.00000
    217       1.0144      0.00000
    218       1.3845      0.00000
    219       1.4122      0.00000
    220       1.4902      0.00000
    221       1.5940      0.00000
    222       1.6074      0.00000
    223       1.6963      0.00000
    224       1.7092      0.00000
    225       1.7366      0.00000
    226       1.7481      0.00000
    227       1.9170      0.00000
    228       2.0242      0.00000
    229       2.0581      0.00000
    230       2.0985      0.00000
    231       2.1556      0.00000
    232       2.2022      0.00000
    233       2.2688      0.00000
    234       2.2725      0.00000
    235       2.3469      0.00000
    236       2.4431      0.00000
    237       2.4959      0.00000
    238       2.6222      0.00000
    239       2.6232      0.00000
    240       2.6410      0.00000
    241       2.7761      0.00000
    242       2.8557      0.00000
    243       2.8761      0.00000
    244       2.9039      0.00000
    245       2.9639      0.00000
    246       3.0665      0.00000
    247       3.1001      0.00000
    248       3.1710      0.00000
    249       3.2460      0.00000
    250       3.3158      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
-10.003  -0.028   0.075   0.208  -0.069 -10.282  -0.027   0.072
 -0.028 -10.344   0.079   0.062   0.339  -0.027 -10.608   0.075
  0.075   0.079  -9.936  -0.108  -0.089   0.072   0.075 -10.217
  0.208   0.062  -0.108 -10.245   0.135   0.199   0.059  -0.104
 -0.069   0.339  -0.089   0.135 -10.174  -0.066   0.325  -0.085
-10.282  -0.027   0.072   0.199  -0.066 -10.506  -0.026   0.068
 -0.027 -10.608   0.075   0.059   0.325  -0.026 -10.818   0.072
  0.072   0.075 -10.217  -0.104  -0.085   0.068   0.072 -10.444
  0.199   0.059  -0.104 -10.513   0.128   0.190   0.057  -0.099
 -0.066   0.325  -0.085   0.128 -10.446  -0.063   0.311  -0.082
  0.006   0.005   0.004  -0.010  -0.012   0.006   0.005   0.004
  0.011   0.008   0.007  -0.019  -0.021   0.010   0.008   0.006
 -0.000   0.003   0.003   0.000   0.002  -0.000   0.003   0.003
  0.000  -0.004  -0.006  -0.000  -0.003   0.000  -0.003  -0.006
 -0.006   0.000   0.000  -0.004  -0.000  -0.006   0.000   0.000
 -0.000   0.008   0.001   0.000  -0.003  -0.000   0.008   0.001
  0.000   0.000  -0.006   0.000  -0.006   0.000   0.000  -0.005
 -0.005   0.000   0.000  -0.003   0.000  -0.004   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -8.924   0.032  -0.040  -0.193   0.048  -9.255   0.031  -0.039
  0.032  -8.817  -0.081  -0.047  -0.165   0.031  -9.151  -0.078
 -0.040  -0.081  -9.001   0.081  -0.042  -0.039  -0.078  -9.330
 -0.193  -0.047   0.081  -8.700  -0.077  -0.186  -0.046   0.078
  0.048  -0.165  -0.042  -0.077  -8.816   0.046  -0.160  -0.040
 -9.255   0.031  -0.039  -0.186   0.046  -9.530   0.030  -0.038
  0.031  -9.151  -0.078  -0.046  -0.160   0.030  -9.428  -0.075
 -0.039  -0.078  -9.330   0.078  -0.040  -0.038  -0.075  -9.602
 -0.186  -0.046   0.078  -9.039  -0.075  -0.180  -0.044   0.075
  0.046  -0.160  -0.040  -0.075  -9.151   0.045  -0.155  -0.038
  0.001   0.008   0.001  -0.002  -0.011   0.001   0.007   0.001
  0.002   0.014   0.001  -0.004  -0.018   0.002   0.013   0.001
  0.001  -0.019   0.010  -0.001   0.025   0.001  -0.017   0.010
 -0.001  -0.021  -0.009  -0.001   0.005  -0.001  -0.020  -0.009
 -0.014  -0.001  -0.001  -0.008  -0.001  -0.013  -0.001  -0.001
  0.001  -0.022   0.012  -0.001   0.029   0.001  -0.021   0.011
 -0.001  -0.024  -0.010  -0.001   0.007  -0.001  -0.023  -0.010
 -0.016  -0.001  -0.001  -0.009  -0.001  -0.015  -0.001  -0.001
 total augmentation occupancy for first ion, spin component:           1
  4.769   0.015  -0.374  -1.363   0.501  -2.494  -0.059   0.499   1.787  -0.630  -0.253   0.016   0.069  -0.025   0.145  -0.005
  0.015   5.144  -0.189  -0.087  -0.934  -0.061  -3.367   0.354   0.182   1.516   0.007   0.046  -0.537  -0.268  -0.040   0.042
 -0.374  -0.189   4.215   0.550  -0.059   0.500   0.363  -1.776  -0.738   0.007   0.110  -0.021   0.020   0.072  -0.057   0.004
 -1.363  -0.087   0.550   6.356  -0.941   1.787   0.179  -0.738  -4.576   1.185   0.443  -0.028  -0.059  -0.072   0.085   0.001
  0.501  -0.934  -0.059  -0.941   5.251  -0.629   1.501   0.017   1.183  -3.310  -0.201  -0.017   0.508   0.329  -0.033  -0.024
 -2.494  -0.061   0.500   1.787  -0.629   2.076   0.074  -0.551  -1.967   0.688   0.258  -0.035  -0.066   0.021  -0.107   0.006
 -0.059  -3.367   0.363   0.179   1.501   0.074   3.146  -0.430  -0.211  -1.757  -0.031  -0.028   0.594   0.319   0.036  -0.071
  0.499   0.354  -1.776  -0.738   0.017  -0.551  -0.430   1.275   0.816  -0.001  -0.109   0.024  -0.049  -0.062   0.052   0.007
  1.787   0.182  -0.738  -4.576   1.183  -1.967  -0.211   0.816   4.368  -1.295  -0.452   0.061   0.060   0.070  -0.065  -0.003
 -0.630   1.516   0.007   1.185  -3.310   0.688  -1.757  -0.001  -1.295   3.038   0.228  -0.009  -0.559  -0.343   0.031   0.060
 -0.253   0.007   0.110   0.443  -0.201   0.258  -0.031  -0.109  -0.452   0.228   2.024  -0.365   0.211   0.121   0.001  -0.048
  0.016   0.046  -0.021  -0.028  -0.017  -0.035  -0.028   0.024   0.061  -0.009  -0.365   0.081  -0.049  -0.028  -0.000   0.010
  0.069  -0.537   0.020  -0.059   0.508  -0.066   0.594  -0.049   0.060  -0.559   0.211  -0.049   0.281  -0.018   0.027  -0.041
 -0.025  -0.268   0.072  -0.072   0.329   0.021   0.319  -0.062   0.070  -0.343   0.121  -0.028  -0.018   0.303  -0.048   0.003
  0.145  -0.040  -0.057   0.085  -0.033  -0.107   0.036   0.052  -0.065   0.031   0.001  -0.000   0.027  -0.048   0.352  -0.005
 -0.005   0.042   0.004   0.001  -0.024   0.006  -0.071   0.007  -0.003   0.060  -0.048   0.010  -0.041   0.003  -0.005   0.008
  0.005   0.008  -0.021   0.005  -0.028  -0.005  -0.036   0.011  -0.007   0.039  -0.027   0.006   0.003  -0.044   0.009   0.000
 -0.024   0.004   0.006  -0.014   0.004   0.013  -0.005  -0.008   0.008  -0.004  -0.000   0.000  -0.005   0.009  -0.054   0.001
 total augmentation occupancy for first ion, spin component:           2
  1.742   0.260  -0.561  -2.046   0.626  -1.103  -0.160   0.359   1.326  -0.412  -0.042  -0.026   0.029   0.017   0.003   0.003
  0.260   2.997  -0.612  -0.469  -1.678  -0.158  -1.734   0.361   0.286   0.933   0.033   0.038  -0.212  -0.121   0.000  -0.026
 -0.561  -0.612   1.003   0.933   0.071   0.360   0.352  -0.616  -0.601  -0.013   0.013   0.006   0.032   0.021   0.001   0.005
 -2.046  -0.469   0.933   4.124  -1.121   1.326   0.289  -0.600  -2.647   0.735   0.073   0.045  -0.052  -0.030   0.003  -0.003
  0.626  -1.678   0.071  -1.121   2.466  -0.414   0.950  -0.024   0.740  -1.453  -0.061  -0.054   0.188   0.110   0.000   0.026
 -1.103  -0.158   0.360   1.326  -0.414   0.622   0.100  -0.231  -0.863   0.274   0.028   0.020  -0.022  -0.011  -0.005  -0.002
 -0.160  -1.734   0.352   0.289   0.950   0.100   0.927  -0.206  -0.179  -0.530  -0.016  -0.023   0.121   0.067   0.000   0.017
  0.359   0.361  -0.616  -0.600  -0.024  -0.231  -0.206   0.299   0.391   0.000  -0.010  -0.005  -0.016  -0.013  -0.000  -0.003
  1.326   0.286  -0.601  -2.647   0.740  -0.863  -0.179   0.391   1.627  -0.486  -0.048  -0.034   0.037   0.022  -0.004   0.002
 -0.412   0.933  -0.013   0.735  -1.453   0.274  -0.530   0.000  -0.486   0.780   0.036   0.035  -0.108  -0.064   0.000  -0.017
 -0.042   0.033   0.013   0.073  -0.061   0.028  -0.016  -0.010  -0.048   0.036  -0.149   0.063  -0.024  -0.014  -0.000   0.004
 -0.026   0.038   0.006   0.045  -0.054   0.020  -0.023  -0.005  -0.034   0.035   0.063  -0.014   0.002   0.001   0.000  -0.002
  0.029  -0.212   0.032  -0.052   0.188  -0.022   0.121  -0.016   0.037  -0.108  -0.024   0.002   0.016   0.016  -0.000   0.005
  0.017  -0.121   0.021  -0.030   0.110  -0.011   0.067  -0.013   0.022  -0.064  -0.014   0.001   0.016  -0.002   0.001  -0.000
  0.003   0.000   0.001   0.003   0.000  -0.005   0.000  -0.000  -0.004   0.000  -0.000   0.000  -0.000   0.001  -0.010   0.000
  0.003  -0.026   0.005  -0.003   0.026  -0.002   0.017  -0.003   0.002  -0.017   0.004  -0.002   0.005  -0.000   0.000  -0.000
 -0.000  -0.017  -0.000  -0.003   0.013  -0.000   0.011   0.000   0.002  -0.009   0.002  -0.001  -0.000   0.005  -0.001   0.000
 -0.002  -0.001  -0.001  -0.001  -0.001   0.001   0.001   0.001   0.000   0.001   0.000  -0.000   0.000  -0.001   0.005  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.376   0.465   8.204   9.045
  2        0.384   0.482   8.209   9.076
  3        0.375   0.462   8.203   9.040
  4        0.429   0.605   8.186   9.219
  5        0.377   0.466   8.204   9.047
  6        0.383   0.482   8.208   9.073
  7        0.632   0.048   0.000   0.680
  8        0.629   0.049   0.000   0.677
  9        0.632   0.048   0.000   0.680
 10        0.632   0.048   0.000   0.680
 11        0.632   0.048   0.000   0.680
 12        0.632   0.048   0.000   0.680
 13        0.632   0.048   0.000   0.680
 14        0.632   0.048   0.000   0.680
 15        0.632   0.048   0.000   0.680
 16        0.632   0.048   0.000   0.680
 17        0.632   0.048   0.000   0.680
 18        0.631   0.048   0.000   0.680
 19        0.626   0.118   0.000   0.744
 20        0.864   1.791   0.000   2.655
 21        0.862   1.786   0.000   2.648
 22        0.866   1.796   0.000   2.662
 23        0.865   1.792   0.000   2.656
 24        0.865   1.791   0.000   2.656
 25        0.865   1.793   0.000   2.659
 26        0.864   1.791   0.000   2.656
 27        0.862   1.786   0.000   2.648
 28        0.865   1.794   0.000   2.659
 29        0.865   1.792   0.000   2.657
 30        0.865   1.792   0.000   2.657
 31        0.866   1.793   0.000   2.659
 32        0.862   1.796   0.000   2.658
 33        0.862   1.792   0.000   2.654
 34        0.862   1.796   0.000   2.658
 35        0.863   1.798   0.000   2.661
 36        0.862   1.796   0.000   2.658
 37        0.863   1.800   0.000   2.664
 38        0.862   1.796   0.000   2.658
 39        0.862   1.792   0.000   2.654
 40        0.862   1.796   0.000   2.658
 41        0.863   1.797   0.000   2.659
 42        0.862   1.796   0.000   2.659
 43        0.864   1.801   0.000   2.665
 44        0.851   1.738   0.000   2.589
 45        0.850   1.734   0.000   2.584
 46        0.851   1.737   0.000   2.588
 47        0.851   1.738   0.000   2.589
 48        0.851   1.737   0.000   2.587
 49        0.852   1.739   0.000   2.591
 50        0.851   1.738   0.000   2.589
 51        0.850   1.735   0.000   2.585
 52        0.851   1.736   0.000   2.587
 53        0.851   1.738   0.000   2.589
 54        0.851   1.737   0.000   2.587
 55        0.852   1.739   0.000   2.591
 56        1.251   2.582   0.000   3.833
 57        1.250   2.591   0.000   3.841
 58        1.251   2.581   0.000   3.832
 59        1.243   2.584   0.000   3.828
 60        1.251   2.581   0.000   3.832
 61        1.250   2.591   0.000   3.841
 62        1.245   2.607   0.000   3.853
 63        1.239   2.614   0.000   3.853
 64        1.245   2.614   0.000   3.858
 65        1.245   2.609   0.000   3.855
 66        1.245   2.609   0.000   3.855
 67        1.245   2.613   0.000   3.858
 68        1.245   2.608   0.000   3.853
 69        1.241   2.612   0.000   3.853
 70        1.245   2.609   0.000   3.855
 71        1.244   2.612   0.000   3.856
 72        1.245   2.610   0.000   3.856
 73        1.247   2.610   0.000   3.857
 74        1.599   3.519   0.000   5.118
 75        1.599   3.520   0.000   5.119
 76        1.599   3.519   0.000   5.118
 77        1.602   3.509   0.000   5.111
 78        1.599   3.519   0.000   5.118
 79        1.602   3.508   0.000   5.109
 80        1.559   3.581   0.000   5.141
 81        1.560   3.585   0.000   5.145
 82        1.560   3.583   0.000   5.142
 83        1.560   3.584   0.000   5.144
 84        1.559   3.582   0.000   5.141
 85        1.560   3.584   0.000   5.144
 86        1.577   3.457   0.000   5.033
------------------------------------------------
tot       84.429 160.447  49.214 294.090
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.024   1.427   1.456
  2        0.005   0.024   1.417   1.446
  3        0.005   0.023   1.429   1.457
  4        0.007  -0.001   0.674   0.680
  5        0.005   0.024   1.426   1.455
  6        0.004   0.023   1.422   1.449
  7        0.000   0.000   0.000   0.001
  8        0.000   0.000   0.000   0.001
  9        0.000   0.000   0.000   0.001
 10        0.000   0.000   0.000   0.001
 11        0.000   0.000   0.000   0.001
 12        0.000   0.000   0.000   0.001
 13        0.000   0.000   0.000   0.001
 14        0.000   0.000   0.000   0.001
 15        0.000   0.000   0.000   0.001
 16        0.000   0.000   0.000   0.001
 17        0.000   0.000   0.000   0.001
 18        0.000   0.000   0.000   0.001
 19        0.000  -0.000   0.000   0.000
 20        0.003   0.007   0.000   0.010
 21        0.001   0.003   0.000   0.005
 22        0.002   0.004   0.000   0.006
 23        0.003   0.007   0.000   0.010
 24        0.003   0.007   0.000   0.010
 25        0.002   0.006   0.000   0.008
 26        0.003   0.007   0.000   0.010
 27        0.002   0.003   0.000   0.005
 28        0.002   0.004   0.000   0.006
 29        0.003   0.007   0.000   0.010
 30        0.003   0.007   0.000   0.010
 31        0.002   0.006   0.000   0.008
 32        0.001   0.003   0.000   0.004
 33        0.001   0.003   0.000   0.003
 34        0.001   0.003   0.000   0.004
 35        0.001   0.003   0.000   0.003
 36        0.001   0.003   0.000   0.004
 37        0.001   0.003   0.000   0.004
 38        0.001   0.003   0.000   0.004
 39        0.001   0.003   0.000   0.004
 40        0.000   0.003   0.000   0.003
 41        0.001   0.003   0.000   0.004
 42        0.001   0.003   0.000   0.004
 43        0.001   0.003   0.000   0.004
 44        0.000  -0.001   0.000  -0.001
 45        0.000  -0.001   0.000  -0.001
 46        0.000  -0.001   0.000  -0.001
 47        0.000   0.000   0.000   0.000
 48        0.000  -0.001   0.000  -0.001
 49        0.000  -0.001   0.000  -0.001
 50        0.000  -0.001   0.000  -0.001
 51        0.000  -0.001   0.000  -0.001
 52        0.000   0.000   0.000   0.000
 53        0.000  -0.001   0.000  -0.001
 54        0.000  -0.001   0.000  -0.001
 55        0.000  -0.001   0.000  -0.001
 56        0.023   0.067   0.000   0.090
 57        0.024   0.068   0.000   0.092
 58        0.023   0.066   0.000   0.090
 59       -0.000  -0.002   0.000  -0.002
 60        0.023   0.066   0.000   0.090
 61        0.024   0.068   0.000   0.091
 62        0.014   0.042   0.000   0.055
 63        0.006   0.018   0.000   0.023
 64        0.013   0.045   0.000   0.058
 65        0.013   0.040   0.000   0.054
 66        0.014   0.041   0.000   0.055
 67        0.014   0.036   0.000   0.049
 68        0.014   0.042   0.000   0.055
 69        0.006   0.019   0.000   0.025
 70        0.013   0.041   0.000   0.054
 71        0.012   0.042   0.000   0.054
 72        0.013   0.041   0.000   0.055
 73        0.014   0.036   0.000   0.050
 74        0.008   0.168   0.000   0.176
 75        0.008   0.161   0.000   0.169
 76        0.008   0.168   0.000   0.176
 77        0.009   0.198   0.000   0.207
 78        0.008   0.168   0.000   0.177
 79        0.009   0.203   0.000   0.211
 80        0.000  -0.001   0.000  -0.001
 81        0.000  -0.001   0.000  -0.001
 82        0.000  -0.000   0.000  -0.000
 83        0.000  -0.000   0.000  -0.000
 84        0.000  -0.001   0.000  -0.001
 85        0.000  -0.001   0.000  -0.001
 86        0.000  -0.023   0.000  -0.023
------------------------------------------------
tot        0.387   2.027   7.795  10.209
 
    FORLOC:  cpu time    0.0637: real time    0.0637
    FORNL :  cpu time    9.0729: real time    9.0752
    STRESS:  cpu time   11.5569: real time   11.5643
    FORCOR:  cpu time    0.5950: real time    0.5955
    OFIELD:  cpu time    0.0019: real time    0.0042

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.30213

 E6    (eV) :    -4.2676
 E8    (eV) :    -2.0345
 % E8        : 32.28
    FORVDW:  cpu time    0.3647: real time    0.5489

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   202.62727   202.62727   202.62727
  Ewald   52864.18681 -3535.82517 -3011.77390   142.02812   392.52388   217.58536
  Hartree 57426.05110  3953.82297  4527.27283   110.29586   471.95957   199.45257
  E(xc)   -1658.06286 -1664.27906 -1664.40721     0.07218    -0.23420    -0.05146
  Local  ************ -6097.22367 -7198.51044  -248.51070  -873.26013  -422.32720
  n-local  -120.63569  -100.37362  -104.23794     0.31463    -2.90401     1.00643
  augment  1004.63332   993.72352   996.56900    -1.33644     2.55699    -1.54776
  Kinetic  6172.73774  6245.08651  6249.24850    -3.65424     8.94462     4.51169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.59484    -2.56985    -2.58037    -0.01589    -0.00138    -0.03069
  -------------------------------------------------------------------------------------
  Total      -1.91578    -5.01111    -5.79226    -0.80647    -0.41467    -1.40106
  in kB      -0.87978    -2.30125    -2.65998    -0.37036    -0.19043    -0.64341
  external pressure =       -1.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3488.84
      direct lattice vectors                 reciprocal lattice vectors
     8.035220000  0.000000000  0.000000000     0.124452100  0.014953701  0.025766994
    -2.688873493 22.378136387  0.000000000     0.000000000  0.044686474  0.025741308
    -2.674223106-11.176700959 19.402562893     0.000000000  0.000000000  0.051539583

  length of vectors
     8.035220000 22.539100000 22.550600000     0.127968263  0.051570300  0.051539583


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.140E+01 0.534E+03 0.305E+03   -.137E+01 -.531E+03 -.303E+03   -.355E-01 -.382E+01 -.216E+01
   0.247E+02 -.592E+03 -.311E+03   -.244E+02 0.588E+03 0.309E+03   -.290E+00 0.384E+01 0.198E+01
   -.503E+00 -.533E+03 0.309E+03   0.490E+00 0.530E+03 -.307E+03   0.140E-01 0.377E+01 -.221E+01
   -.839E+01 0.337E+03 -.191E+03   0.900E+01 -.340E+03 0.192E+03   -.576E+00 0.257E+01 -.127E+01
   -.121E+01 0.357E+01 -.611E+03   0.117E+01 -.354E+01 0.607E+03   0.456E-01 -.278E-01 0.436E+01
   -.295E+02 -.326E+02 0.667E+03   0.290E+02 0.321E+02 -.663E+03   0.549E+00 0.522E+00 -.427E+01
   0.641E+02 -.645E+02 0.387E+02   -.694E+02 0.659E+02 -.408E+02   0.535E+01 -.139E+01 0.205E+01
   -.623E+02 0.739E+02 -.295E+02   0.677E+02 -.752E+02 0.318E+02   -.534E+01 0.135E+01 -.230E+01
   0.640E+02 -.425E+00 -.753E+02   -.693E+02 0.156E+01 0.775E+02   0.536E+01 -.113E+01 -.220E+01
   -.634E+02 -.305E+01 0.789E+02   0.687E+02 0.192E+01 -.812E+02   -.534E+01 0.113E+01 0.225E+01
   0.639E+02 0.652E+02 0.356E+02   -.693E+02 -.677E+02 -.357E+02   0.536E+01 0.247E+01 0.102E+00
   -.626E+02 -.690E+02 -.423E+02   0.680E+02 0.714E+02 0.425E+02   -.537E+01 -.247E+01 -.113E+00
   -.641E+02 -.657E+02 0.364E+02   0.694E+02 0.681E+02 -.365E+02   -.536E+01 -.246E+01 0.156E+00
   0.620E+02 0.614E+02 -.492E+02   -.673E+02 -.640E+02 0.493E+02   0.535E+01 0.261E+01 -.779E-01
   -.640E+02 0.650E+02 0.377E+02   0.694E+02 -.664E+02 -.398E+02   -.536E+01 0.135E+01 0.207E+01
   0.633E+02 -.702E+02 -.373E+02   -.687E+02 0.715E+02 0.394E+02   0.536E+01 -.136E+01 -.209E+01
   -.639E+02 0.186E+01 -.744E+02   0.692E+02 -.302E+01 0.766E+02   -.536E+01 0.116E+01 -.219E+01
   0.624E+02 0.278E+01 0.802E+02   -.678E+02 -.165E+01 -.824E+02   0.539E+01 -.114E+01 0.216E+01
   0.792E+02 0.105E+03 -.101E+03   -.864E+02 -.106E+03 0.104E+03   0.718E+01 0.913E+00 -.363E+01
   0.634E+02 -.232E+03 -.442E+02   -.628E+02 0.236E+03 0.466E+02   -.582E+00 -.317E+01 -.241E+01
   -.456E+02 0.241E+03 0.806E+02   0.450E+02 -.245E+03 -.832E+02   0.599E+00 0.393E+01 0.259E+01
   -.607E+02 -.178E+03 0.190E+03   0.600E+02 0.181E+03 -.191E+03   0.614E+00 -.381E+01 0.161E+01
   0.623E+02 0.158E+03 -.180E+03   -.617E+02 -.162E+03 0.181E+03   -.586E+00 0.366E+01 -.154E+01
   0.618E+02 0.761E+02 0.223E+03   -.612E+02 -.756E+02 -.227E+03   -.583E+00 -.500E+00 0.397E+01
   -.636E+02 -.902E+02 -.241E+03   0.630E+02 0.896E+02 0.245E+03   0.569E+00 0.582E+00 -.409E+01
   -.631E+02 -.771E+02 0.223E+03   0.625E+02 0.767E+02 -.227E+03   0.590E+00 0.491E+00 0.394E+01
   0.474E+02 0.506E+02 -.248E+03   -.468E+02 -.504E+02 0.253E+03   -.599E+00 -.201E+00 -.453E+01
   0.606E+02 -.256E+03 0.521E+02   -.600E+02 0.259E+03 -.546E+02   -.558E+00 -.329E+01 0.252E+01
   -.624E+02 0.234E+03 -.479E+02   0.618E+02 -.238E+03 0.503E+02   0.585E+00 0.315E+01 -.240E+01
   -.614E+02 -.155E+03 -.177E+03   0.608E+02 0.159E+03 0.178E+03   0.583E+00 -.371E+01 -.157E+01
   0.651E+02 0.163E+03 0.198E+03   -.646E+02 -.167E+03 -.199E+03   -.480E+00 0.386E+01 0.158E+01
   0.144E+03 -.175E+03 0.709E+02   -.147E+03 0.175E+03 -.722E+02   0.295E+01 -.716E+00 0.127E+01
   -.133E+03 0.199E+03 -.341E+02   0.136E+03 -.200E+03 0.355E+02   -.349E+01 0.981E+00 -.144E+01
   0.143E+03 0.301E+02 -.187E+03   -.146E+03 -.293E+02 0.188E+03   0.296E+01 -.799E+00 -.124E+01
   -.141E+03 -.451E+02 0.198E+03   0.144E+03 0.444E+02 -.200E+03   -.300E+01 0.744E+00 0.131E+01
   0.142E+03 0.146E+03 0.114E+03   -.145E+03 -.147E+03 -.114E+03   0.296E+01 0.145E+01 -.516E-01
   -.141E+03 -.159E+03 -.138E+03   0.144E+03 0.161E+03 0.138E+03   -.301E+01 -.149E+01 -.231E-01
   -.144E+03 -.148E+03 0.116E+03   0.146E+03 0.150E+03 -.116E+03   -.295E+01 -.145E+01 -.362E-01
   0.132E+03 0.127E+03 -.154E+03   -.136E+03 -.129E+03 0.154E+03   0.327E+01 0.165E+01 -.467E-01
   0.140E+03 -.196E+03 -.638E+02   -.143E+03 0.197E+03 0.651E+02   0.301E+01 -.766E+00 -.132E+01
   -.143E+03 0.177E+03 0.668E+02   0.146E+03 -.178E+03 -.681E+02   -.298E+01 0.670E+00 0.130E+01
   -.142E+03 -.255E+02 -.183E+03   0.145E+03 0.247E+02 0.184E+03   -.297E+01 0.776E+00 -.124E+01
   0.141E+03 0.404E+02 0.205E+03   -.144E+03 -.397E+02 -.207E+03   0.313E+01 -.731E+00 0.135E+01
   0.465E+02 -.393E+02 0.425E+02   -.445E+02 0.330E+02 -.451E+02   -.203E+01 0.639E+01 0.256E+01
   -.439E+02 0.612E+02 -.176E+02   0.420E+02 -.549E+02 0.202E+02   0.192E+01 -.643E+01 -.252E+01
   0.464E+02 -.107E+02 -.563E+02   -.444E+02 0.160E+02 0.520E+02   -.206E+01 -.539E+01 0.427E+01
   -.449E+02 -.396E+01 0.643E+02   0.429E+02 -.133E+01 -.601E+02   0.203E+01 0.533E+01 -.427E+01
   0.453E+02 0.516E+02 0.124E+02   -.432E+02 -.507E+02 -.574E+01   -.208E+01 -.976E+00 -.674E+01
   -.450E+02 -.625E+02 -.407E+02   0.429E+02 0.615E+02 0.341E+02   0.214E+01 0.973E+00 0.673E+01
   -.464E+02 -.567E+02 0.129E+02   0.443E+02 0.557E+02 -.615E+01   0.205E+01 0.999E+00 -.680E+01
   0.438E+02 0.444E+02 -.443E+02   -.419E+02 -.434E+02 0.375E+02   -.197E+01 -.102E+01 0.680E+01
   0.449E+02 -.590E+02 -.309E+02   -.428E+02 0.528E+02 0.335E+02   -.208E+01 0.631E+01 -.256E+01
   -.457E+02 0.432E+02 0.373E+02   0.437E+02 -.369E+02 -.398E+02   0.206E+01 -.640E+01 0.254E+01
   -.451E+02 0.150E+02 -.513E+02   0.430E+02 -.203E+02 0.471E+02   0.209E+01 0.532E+01 0.424E+01
   0.447E+02 0.455E+01 0.734E+02   -.426E+02 0.778E+00 -.692E+02   -.215E+01 -.536E+01 -.421E+01
   0.146E+01 -.521E+02 -.285E+02   -.158E+01 0.292E+02 0.151E+02   0.125E+00 0.230E+02 0.134E+02
   0.187E+02 0.265E+02 0.595E+02   -.191E+02 -.299E+01 -.468E+02   0.405E+00 -.237E+02 -.127E+02
   -.177E+00 0.529E+02 -.306E+02   0.173E+00 -.299E+02 0.173E+02   0.373E-02 -.231E+02 0.134E+02
   -.126E+00 -.820E+02 0.413E+02   0.190E+00 0.603E+02 -.288E+02   -.632E-01 0.217E+02 -.125E+02
   -.122E+01 0.111E+01 0.604E+02   0.130E+01 -.110E+01 -.338E+02   -.815E-01 -.107E-01 -.267E+02
   -.185E+02 -.340E+02 -.520E+02   0.191E+02 0.346E+02 0.252E+02   -.583E+00 -.637E+00 0.269E+02
   0.115E+03 -.302E+03 0.469E+02   -.139E+03 0.303E+03 -.608E+02   0.238E+02 -.136E+01 0.139E+02
   -.695E+02 0.269E+03 0.228E+02   0.909E+02 -.271E+03 -.114E+02   -.214E+02 0.171E+01 -.115E+02
   -.109E+03 -.136E+03 0.298E+03   0.133E+03 0.125E+03 -.306E+03   -.238E+02 0.113E+02 0.853E+01
   0.113E+03 0.113E+03 -.284E+03   -.137E+03 -.101E+03 0.292E+03   0.237E+02 -.115E+02 -.799E+01
   0.113E+03 0.191E+03 0.236E+03   -.136E+03 -.203E+03 -.230E+03   0.237E+02 0.126E+02 -.594E+01
   -.115E+03 -.207E+03 -.242E+03   0.139E+03 0.220E+03 0.237E+03   -.241E+02 -.123E+02 0.538E+01
   -.115E+03 -.190E+03 0.238E+03   0.139E+03 0.202E+03 -.232E+03   -.238E+02 -.127E+02 -.584E+01
   0.730E+02 0.116E+03 -.244E+03   -.950E+02 -.128E+03 0.239E+03   0.220E+02 0.113E+02 0.454E+01
   -.114E+03 0.302E+03 0.435E+02   0.137E+03 -.304E+03 -.574E+02   -.238E+02 0.123E+01 0.139E+02
   0.107E+03 -.329E+03 -.422E+02   -.130E+03 0.331E+03 0.562E+02   0.234E+02 -.155E+01 -.141E+02
   -.112E+03 -.109E+03 -.281E+03   0.136E+03 0.978E+02 0.289E+03   -.236E+02 0.115E+02 -.795E+01
   0.118E+03 0.105E+03 0.301E+03   -.143E+03 -.940E+02 -.309E+03   0.244E+02 -.110E+02 0.812E+01
   -.199E+00 0.489E+03 -.281E+03   0.206E+00 -.492E+03 0.282E+03   -.536E-02 0.274E+01 -.159E+01
   0.350E+00 -.513E+03 0.296E+03   -.336E+00 0.516E+03 -.297E+03   -.164E-01 -.274E+01 0.157E+01
   0.115E+01 -.828E+00 0.559E+03   -.114E+01 0.817E+00 -.562E+03   -.136E-02 0.161E-01 0.320E+01
   0.146E+02 -.814E+02 -.586E+03   -.142E+02 0.811E+02 0.588E+03   -.341E+00 0.281E+00 -.295E+01
   -.109E+01 -.486E+03 -.275E+03   0.107E+01 0.489E+03 0.276E+03   0.210E-01 -.277E+01 -.161E+01
   -.690E+01 0.446E+03 0.395E+03   0.644E+01 -.448E+03 -.396E+03   0.470E+00 0.278E+01 0.114E+01
   -.265E+03 0.133E+03 -.175E+03   0.307E+03 -.144E+03 0.193E+03   -.413E+02 0.107E+02 -.177E+02
   0.269E+03 -.963E+02 0.205E+03   -.311E+03 0.107E+03 -.222E+03   0.417E+02 -.104E+02 0.171E+02
   0.269E+03 -.122E+03 -.184E+03   -.311E+03 0.132E+03 0.201E+03   0.416E+02 -.102E+02 -.172E+02
   -.268E+03 0.101E+03 0.201E+03   0.309E+03 -.111E+03 -.219E+03   -.413E+02 0.101E+02 0.180E+02
   0.266E+03 0.215E+03 -.270E+02   -.307E+03 -.235E+03 0.273E+02   0.413E+02 0.205E+02 -.250E+00
   -.269E+03 -.227E+03 -.197E+02   0.311E+03 0.247E+03 0.195E+02   -.416E+02 -.200E+02 0.207E+00
   -.552E+02 0.675E+03 -.359E+03   0.916E+02 -.689E+03 0.352E+03   -.364E+02 0.139E+02 0.758E+01
 -----------------------------------------------------------------------------------------------
   0.285E+02 -.207E+02 -.247E+01   0.142E-13 -.227E-12 -.114E-12   -.285E+02 0.207E+02 0.247E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.35868     -0.94442      5.93043        -0.000838      0.009046      0.003639
     -2.68281     12.14970     13.49869         0.000810     -0.005513     -0.009753
      2.68186      0.92461      5.92880        -0.000112     -0.005110      0.001636
      0.01011     10.19429     13.49786        -0.003515      0.007815     -0.001838
      0.00358     -0.01009      7.54443         0.002846      0.001041     -0.006643
      2.70175     11.19603     11.81822        -0.002237      0.001053      0.009281
      3.09970      4.14636      7.61554         0.006392     -0.000828      0.004434
     -0.34595      7.08128     11.85630         0.000835      0.002863     -0.001184
      0.39988     -3.05450      9.49879         0.002962      0.001171     -0.000789
      2.27036     14.18742      9.93720        -0.004622      0.000043     -0.000539
      5.74591     -1.10744      2.32075         0.001660     -0.000198      0.000706
     -3.11930     12.28853     17.04026        -0.005666     -0.003593      0.002153
      2.27075      1.07603      2.30057        -0.007769     -0.003569     -0.002242
      0.36084     10.09632     17.03696         0.001134     -0.005915     -0.003345
      4.95948     -4.15105      7.60840        -0.002390      0.001107     -0.002444
     -2.27403     15.29172     11.86171         0.009948      0.001095      0.004421
     -0.37713      3.02170      9.49204        -0.000620     -0.002568      0.001732
      3.13454      8.17905      9.94563         0.010038     -0.001509     -0.000670
     -0.80174      8.49079     14.80086        -0.025842      0.002904     -0.013230
      4.73057      2.67918      7.66993        -0.003812     -0.004638     -0.002578
     -1.96869      8.54662     11.75465         0.009276      0.006946      0.008091
      0.63956     13.52387     11.24699         0.005826     -0.003954     -0.002371
      2.03989     -2.38554      8.20385        -0.007008      0.006825     -0.000349
     -0.64417     -0.32239      3.54113        -0.007440     -0.005302      0.003590
      3.27374     11.50656     15.81770         0.008193      0.003275      0.005026
      0.63636      0.29351      3.53759         0.004623      0.001222      0.006395
      1.98748     10.90148     15.80941        -0.011755     -0.009110     -0.005609
     -0.63305     13.83398     11.79251        -0.001452      0.002058      0.001852
      3.32044     -2.69405      7.67114         0.006672      0.003173     -0.007463
      6.01077      2.36537      8.20062         0.008048     -0.010776      0.001813
     -3.25348      8.84715     11.22579        -0.004403      0.005931     -0.005498
      4.08400      3.88378      7.99788        -0.000927     -0.008131     -0.003814
     -1.31952      7.33739     11.44442         0.010030      0.008236      0.007264
      1.38423     -3.26362      9.08532        -0.002144      0.010458     -0.005072
      1.28974     14.39801     10.35825         0.011220     -0.010397     -0.001029
      6.73041     -0.64503      2.34209        -0.010743     -0.006206      0.011007
     -4.10373     11.82651     17.01719        -0.003790     -0.003209     -0.013766
      1.28584      0.61454      2.33259         0.002284      0.001387      0.009704
      1.33735     10.57259     17.01343        -0.003747     -0.005475     -0.015393
     -1.29148     15.03550     11.47147        -0.003375     -0.005816      0.010103
      3.97492     -3.89549      7.99419         0.002709      0.009621     -0.008798
     -1.36125      3.23771      9.08196         0.008059     -0.008727      0.002390
      4.12098      7.96826     10.35240         0.000523      0.015591      0.004862
      4.74869      4.73599      8.86127        -0.002336     -0.003003     -0.002646
     -1.98441      6.47611     10.58703         0.013208      0.003364      0.009387
      2.03966     -4.44006      9.39944        -0.008551      0.011887      0.000318
      0.63291     15.57286     10.04675         0.009673     -0.003334     -0.003539
      7.37934     -0.32799      1.16278        -0.012595     -0.006049      0.006077
     -4.75504     11.50608     18.19138         0.008739      0.004122     -0.005389
      0.62351      0.29763      1.16040         0.004551      0.003458      0.002540
      1.99952     10.88200     18.18944        -0.014557     -0.008319     -0.007351
     -0.64412     15.88855     10.59691        -0.005045     -0.000232      0.006703
      3.31770     -4.75350      8.85630         0.010868      0.005124     -0.009416
     -2.00792      4.41728      9.40149         0.013257     -0.010533      0.003253
      4.77076      6.79063     10.04449        -0.002540      0.004426     -0.001145
      5.36216      0.75402      6.90875         0.000488      0.009084      0.008421
     -2.62564     10.48549     12.48859        -0.002428     -0.009597     -0.006265
      2.68080     -0.77121      6.91216        -0.000193     -0.011147      0.006260
      0.01171     11.90352     12.53999         0.000296      0.009488     -0.009127
      0.00207     -0.01337      5.58393         0.000727     -0.001590     -0.012522
      2.64920     11.22684     13.76653        -0.000384     -0.001006      0.010175
      4.36627      1.63425      6.85719         0.010967     -0.009563      0.005698
     -1.61961      9.62117     12.53914        -0.008363      0.013661      0.000739
      1.00024     12.30160     11.74329        -0.008685     -0.003308      0.005512
      1.68191     -1.16073      7.69906         0.009505      0.000398     -0.009256
      7.03665     -0.49952      4.85492         0.008886      0.004549      0.007228
     -4.38790     11.68913     14.51180        -0.010627     -0.006158     -0.009659
      0.99889      0.47228      4.84951        -0.010687     -0.008599      0.005743
      1.64152     10.75853     14.48651         0.007983      0.003125     -0.009626
      3.67929     -1.64779      6.85914        -0.009406      0.007504      0.001588
     -0.98324     12.78792     12.60404         0.011515     -0.008148     -0.004654
     -1.67206      1.13993      7.69461        -0.008509     -0.004112     -0.007480
     -3.62252     10.07287     11.71650         0.010595      0.001957      0.004949
     -1.33605     -1.95092      7.58754         0.000741      0.000190     -0.001979
     -4.00351     13.14571     11.81200        -0.002793     -0.003841      0.000386
      4.01734     -0.01199      4.23167         0.000360      0.004737      0.001610
     -1.38139     11.26793     15.20910        -0.000376      0.014844     -0.000177
      1.34464      1.93092      7.58096        -0.000824      0.000909     -0.005324
      1.38084      9.32271     11.63046         0.004313     -0.001595      0.007445
     -1.36529      5.28318     10.26695         0.014612     -0.003141      0.007007
      4.12268      5.92054      9.19130        -0.002289      0.001850     -0.001901
      1.40513     -5.31255     10.26414        -0.006435      0.003035      0.008647
      1.26265     16.43988      9.17806         0.011206     -0.002803     -0.003792
      1.37478     10.56343     19.38044        -0.016135     -0.008120     -0.003146
     -1.42147    -10.56891     19.37377         0.000317      0.004182     -0.001007
      0.07152      8.58445     14.37217        -0.018929      0.009984      0.020032
 -----------------------------------------------------------------------------------
    total drift:                                0.003446      0.000149     -0.004314


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -614.61978176 eV

  energy  without entropy=     -614.61978176  energy(sigma->0) =     -614.61978176
 


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


    POTLOK:  cpu time    0.6528: real time    0.6538


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


 stress matrix after NEB project (eV)
     -1.91578     -0.80647     -1.40106
     -0.80647     -5.01111     -0.41467
     -1.40106     -0.41467     -5.79226
  FORCES: max atom, RMS     0.029313    0.012151
  FORCE total and by dimension    0.112684    0.025842
  Stress total and by dimension    8.240287    5.792262
 writing wavefunctions
     LOOP+:  cpu time   96.5943: real time   97.0900
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.376   0.465   8.204   9.045
  2        0.384   0.482   8.209   9.076
  3        0.375   0.462   8.203   9.040
  4        0.429   0.605   8.186   9.219
  5        0.377   0.466   8.204   9.047
  6        0.383   0.482   8.208   9.073
  7        0.632   0.048   0.000   0.680
  8        0.629   0.049   0.000   0.677
  9        0.632   0.048   0.000   0.680
 10        0.632   0.048   0.000   0.680
 11        0.632   0.048   0.000   0.680
 12        0.632   0.048   0.000   0.680
 13        0.632   0.048   0.000   0.680
 14        0.632   0.048   0.000   0.680
 15        0.632   0.048   0.000   0.680
 16        0.632   0.048   0.000   0.680
 17        0.632   0.048   0.000   0.680
 18        0.631   0.048   0.000   0.680
 19        0.626   0.118   0.000   0.744
 20        0.864   1.791   0.000   2.655
 21        0.862   1.786   0.000   2.648
 22        0.866   1.796   0.000   2.662
 23        0.865   1.792   0.000   2.656
 24        0.865   1.791   0.000   2.656
 25        0.865   1.793   0.000   2.659
 26        0.864   1.791   0.000   2.656
 27        0.862   1.786   0.000   2.648
 28        0.865   1.794   0.000   2.659
 29        0.865   1.792   0.000   2.657
 30        0.865   1.792   0.000   2.657
 31        0.866   1.793   0.000   2.659
 32        0.862   1.796   0.000   2.658
 33        0.862   1.792   0.000   2.654
 34        0.862   1.796   0.000   2.658
 35        0.863   1.798   0.000   2.661
 36        0.862   1.796   0.000   2.658
 37        0.863   1.800   0.000   2.664
 38        0.862   1.796   0.000   2.658
 39        0.862   1.792   0.000   2.654
 40        0.862   1.796   0.000   2.658
 41        0.863   1.797   0.000   2.659
 42        0.862   1.796   0.000   2.659
 43        0.864   1.801   0.000   2.665
 44        0.851   1.738   0.000   2.589
 45        0.850   1.734   0.000   2.584
 46        0.851   1.737   0.000   2.588
 47        0.851   1.738   0.000   2.589
 48        0.851   1.737   0.000   2.587
 49        0.852   1.739   0.000   2.591
 50        0.851   1.738   0.000   2.589
 51        0.850   1.735   0.000   2.585
 52        0.851   1.736   0.000   2.587
 53        0.851   1.738   0.000   2.589
 54        0.851   1.737   0.000   2.587
 55        0.852   1.739   0.000   2.591
 56        1.251   2.582   0.000   3.833
 57        1.250   2.591   0.000   3.841
 58        1.251   2.581   0.000   3.832
 59        1.243   2.584   0.000   3.828
 60        1.251   2.581   0.000   3.832
 61        1.250   2.591   0.000   3.841
 62        1.245   2.607   0.000   3.853
 63        1.239   2.614   0.000   3.853
 64        1.245   2.614   0.000   3.858
 65        1.245   2.609   0.000   3.855
 66        1.245   2.609   0.000   3.855
 67        1.245   2.613   0.000   3.858
 68        1.245   2.608   0.000   3.853
 69        1.241   2.612   0.000   3.853
 70        1.245   2.609   0.000   3.855
 71        1.244   2.612   0.000   3.856
 72        1.245   2.610   0.000   3.856
 73        1.247   2.610   0.000   3.857
 74        1.599   3.519   0.000   5.118
 75        1.599   3.520   0.000   5.119
 76        1.599   3.519   0.000   5.118
 77        1.602   3.509   0.000   5.111
 78        1.599   3.519   0.000   5.118
 79        1.602   3.508   0.000   5.109
 80        1.559   3.581   0.000   5.141
 81        1.560   3.585   0.000   5.145
 82        1.560   3.583   0.000   5.142
 83        1.560   3.584   0.000   5.144
 84        1.559   3.582   0.000   5.141
 85        1.560   3.584   0.000   5.144
 86        1.577   3.457   0.000   5.033
------------------------------------------------
tot       84.429 160.447  49.214 294.090
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.024   1.427   1.456
  2        0.005   0.024   1.417   1.446
  3        0.005   0.023   1.429   1.457
  4        0.007  -0.001   0.674   0.680
  5        0.005   0.024   1.426   1.455
  6        0.004   0.023   1.422   1.449
  7        0.000   0.000   0.000   0.001
  8        0.000   0.000   0.000   0.001
  9        0.000   0.000   0.000   0.001
 10        0.000   0.000   0.000   0.001
 11        0.000   0.000   0.000   0.001
 12        0.000   0.000   0.000   0.001
 13        0.000   0.000   0.000   0.001
 14        0.000   0.000   0.000   0.001
 15        0.000   0.000   0.000   0.001
 16        0.000   0.000   0.000   0.001
 17        0.000   0.000   0.000   0.001
 18        0.000   0.000   0.000   0.001
 19        0.000  -0.000   0.000   0.000
 20        0.003   0.007   0.000   0.010
 21        0.001   0.003   0.000   0.005
 22        0.002   0.004   0.000   0.006
 23        0.003   0.007   0.000   0.010
 24        0.003   0.007   0.000   0.010
 25        0.002   0.006   0.000   0.008
 26        0.003   0.007   0.000   0.010
 27        0.002   0.003   0.000   0.005
 28        0.002   0.004   0.000   0.006
 29        0.003   0.007   0.000   0.010
 30        0.003   0.007   0.000   0.010
 31        0.002   0.006   0.000   0.008
 32        0.001   0.003   0.000   0.004
 33        0.001   0.003   0.000   0.003
 34        0.001   0.003   0.000   0.004
 35        0.001   0.003   0.000   0.003
 36        0.001   0.003   0.000   0.004
 37        0.001   0.003   0.000   0.004
 38        0.001   0.003   0.000   0.004
 39        0.001   0.003   0.000   0.004
 40        0.000   0.003   0.000   0.003
 41        0.001   0.003   0.000   0.004
 42        0.001   0.003   0.000   0.004
 43        0.001   0.003   0.000   0.004
 44        0.000  -0.001   0.000  -0.001
 45        0.000  -0.001   0.000  -0.001
 46        0.000  -0.001   0.000  -0.001
 47        0.000   0.000   0.000   0.000
 48        0.000  -0.001   0.000  -0.001
 49        0.000  -0.001   0.000  -0.001
 50        0.000  -0.001   0.000  -0.001
 51        0.000  -0.001   0.000  -0.001
 52        0.000   0.000   0.000   0.000
 53        0.000  -0.001   0.000  -0.001
 54        0.000  -0.001   0.000  -0.001
 55        0.000  -0.001   0.000  -0.001
 56        0.023   0.067   0.000   0.090
 57        0.024   0.068   0.000   0.092
 58        0.023   0.066   0.000   0.090
 59       -0.000  -0.002   0.000  -0.002
 60        0.023   0.066   0.000   0.090
 61        0.024   0.068   0.000   0.091
 62        0.014   0.042   0.000   0.055
 63        0.006   0.018   0.000   0.023
 64        0.013   0.045   0.000   0.058
 65        0.013   0.040   0.000   0.054
 66        0.014   0.041   0.000   0.055
 67        0.014   0.036   0.000   0.049
 68        0.014   0.042   0.000   0.055
 69        0.006   0.019   0.000   0.025
 70        0.013   0.041   0.000   0.054
 71        0.012   0.042   0.000   0.054
 72        0.013   0.041   0.000   0.055
 73        0.014   0.036   0.000   0.050
 74        0.008   0.168   0.000   0.176
 75        0.008   0.161   0.000   0.169
 76        0.008   0.168   0.000   0.176
 77        0.009   0.198   0.000   0.207
 78        0.008   0.168   0.000   0.177
 79        0.009   0.203   0.000   0.211
 80        0.000  -0.001   0.000  -0.001
 81        0.000  -0.001   0.000  -0.001
 82        0.000  -0.000   0.000  -0.000
 83        0.000  -0.000   0.000  -0.000
 84        0.000  -0.001   0.000  -0.001
 85        0.000  -0.001   0.000  -0.001
 86        0.000  -0.023   0.000  -0.023
------------------------------------------------
tot        0.387   2.027   7.795  10.209
 

 total amount of memory used by VASP on root node   186783. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37338. kBytes
   fftplans  :      11841. kBytes
   grid      :      38997. kBytes
   one-center:        279. kBytes
   wavefun   :      68328. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      186.109
                            User time (sec):      182.031
                          System time (sec):        4.078
                         Elapsed time (sec):      188.973
  
                   Maximum memory used (kb):      327612.
                   Average memory used (kb):           0.
  
                          Minor page faults:        95476
                          Major page faults:            6
                 Voluntary context switches:        28432
