 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.31  15:47:17
 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  0.111  0.305-  55 1.96  65 2.04  69 2.04  75 2.36  73 2.36
   2  0.193  0.890  0.695-  56 1.95  70 2.03  66 2.04  76 2.31  74 2.36
   3  0.501  0.194  0.305-  57 1.96  61 2.04  67 2.04  75 2.36  77 2.36
   4  0.499  0.803  0.697-  85 1.73  58 1.99  62 2.00  68 2.00  76 2.44  78 2.44
   5  0.195  0.195  0.389-  59 1.96  71 2.04  64 2.04  77 2.36  73 2.36
   6  0.805  0.805  0.610-  60 1.95  63 2.03  72 2.04  78 2.31  74 2.36
   7  0.639  0.380  0.393-  31 1.09
   8  0.364  0.621  0.609-  32 1.09
   9  0.247  0.107  0.488-  33 1.09
  10  0.753  0.891  0.513-  34 1.09
  11  0.758  0.013  0.120-  35 1.09
  12  0.238  0.986  0.879-  36 1.09
  13  0.362  0.107  0.119-  37 1.09
  14  0.635  0.892  0.879-  38 1.09
  15  0.754  0.012  0.393-  40 1.09
  16  0.246  0.987  0.608-  39 1.09
  17  0.243  0.380  0.487-  41 1.09
  18  0.761  0.621  0.514-  42 1.09
  19  0.825  0.317  0.395-  61 1.37  31 1.41  29 1.42
  20  0.180  0.684  0.606-  62 1.37  32 1.41  30 1.42
  21  0.570  0.894  0.579-  63 1.37  34 1.41  27 1.42
  22  0.430  0.105  0.422-  64 1.37  33 1.41  28 1.42
  23  0.007  0.078  0.183-  65 1.37  35 1.40  25 1.42
  24  0.988  0.921  0.816-  66 1.37  36 1.41  26 1.42
  25  0.176  0.105  0.183-  67 1.37  37 1.41  23 1.42
  26  0.818  0.895  0.816-  68 1.37  38 1.41  24 1.42
  27  0.429  0.921  0.606-  70 1.37  39 1.41  21 1.42
  28  0.571  0.078  0.395-  69 1.37  40 1.41  22 1.42
  29  0.994  0.317  0.422-  71 1.37  41 1.40  19 1.42
  30  0.010  0.684  0.579-  72 1.37  42 1.41  20 1.42
  31  0.769  0.379  0.412-   7 1.09  43 1.38  19 1.41
  32  0.236  0.622  0.589-   8 1.09  44 1.38  20 1.41
  33  0.357  0.088  0.467-   9 1.09  45 1.38  22 1.41
  34  0.643  0.911  0.534-  10 1.09  46 1.38  21 1.41
  35  0.889  0.033  0.121-  11 1.09  47 1.38  23 1.40
  36  0.107  0.965  0.878-  12 1.09  48 1.38  24 1.41
  37  0.232  0.088  0.121-  13 1.09  49 1.38  25 1.41
  38  0.764  0.912  0.878-  14 1.09  50 1.38  26 1.41
  39  0.356  0.966  0.589-  16 1.09  51 1.38  27 1.41
  40  0.644  0.033  0.412-  15 1.09  52 1.38  28 1.41
  41  0.112  0.379  0.466-  17 1.09  53 1.38  29 1.40
  42  0.892  0.622  0.535-  18 1.09  54 1.38  30 1.41
  43  0.886  0.439  0.456-  80 1.38  31 1.38  53 1.42
  44  0.118  0.562  0.545-  79 1.38  32 1.38  54 1.42
  45  0.429  0.044  0.484-  81 1.38  33 1.38  52 1.42
  46  0.571  0.955  0.518-  82 1.38  34 1.38  51 1.43
  47  0.945  0.017  0.061-  83 1.38  35 1.38  49 1.42
  48  0.052  0.982  0.938-  36 1.38  84 1.38  50 1.42
  49  0.115  0.043  0.060-  84 1.38  37 1.38  47 1.42
  50  0.882  0.955  0.938-  83 1.38  38 1.38  48 1.42
  51  0.429  0.982  0.545-  81 1.38  39 1.38  46 1.43
  52  0.571  0.016  0.456-  82 1.38  40 1.38  45 1.42
  53  0.055  0.439  0.483-  79 1.38  41 1.38  43 1.42
  54  0.948  0.562  0.518-  80 1.38  42 1.38  44 1.42
  55  0.856  0.212  0.356-  71 1.33  61 1.33   1 1.96
  56  0.148  0.790  0.643-  62 1.32  72 1.33   2 1.95
  57  0.501  0.144  0.356-  64 1.33  69 1.33   3 1.96
  58  0.499  0.855  0.645-  63 1.33  70 1.33   4 1.99
  59  0.145  0.144  0.288-  65 1.33  67 1.33   5 1.96
  60  0.851  0.857  0.710-  68 1.32  66 1.33   6 1.95
  61  0.743  0.249  0.353-  55 1.33  19 1.37   3 2.04
  62  0.261  0.752  0.645-  56 1.32  20 1.37   4 2.00
  63  0.609  0.852  0.605-  58 1.33  21 1.37   6 2.03
  64  0.391  0.147  0.396-  57 1.33  22 1.37   5 2.04
  65  0.994  0.104  0.251-  59 1.33  23 1.37   1 2.04
  66  0.002  0.896  0.748-  60 1.33  24 1.37   2 2.04
  67  0.258  0.147  0.250-  59 1.33  25 1.37   3 2.04
  68  0.738  0.855  0.748-  60 1.32  26 1.37   4 2.00
  69  0.611  0.104  0.353-  57 1.33  28 1.37   1 2.04
  70  0.390  0.895  0.648-  58 1.33  27 1.37   2 2.03
  71  0.007  0.249  0.396-  55 1.33  29 1.37   5 2.04
  72  0.996  0.752  0.605-  56 1.33  30 1.37   6 2.04
  73  0.001  0.109  0.391-   5 2.36   1 2.36
  74  0.999  0.891  0.609-   2 2.36   6 2.36
  75  0.610  0.109  0.218-   3 2.36   1 2.36
  76  0.389  0.897  0.783-   2 2.31   4 2.44
  77  0.392  0.282  0.391-   5 2.36   3 2.36
  78  0.610  0.717  0.604-   6 2.31   4 2.44
  79  0.171  0.500  0.527-  44 1.38  53 1.38
  80  0.832  0.501  0.474-  54 1.38  43 1.38
  81  0.358  0.026  0.527-  51 1.38  45 1.38
  82  0.642  0.973  0.474-  46 1.38  52 1.38
  83  0.829  0.973  1.000-  50 1.38  47 1.38
  84  0.168  0.026  0.999-  48 1.38  49 1.38
  85  0.499  0.759  0.742-   4 1.73
 

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 =     85
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  12  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 =     390.0000    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.               =      41.05       276.99
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.788623  1.490281  8.461820  0.621926
  Thomas-Fermi vector in A             =   1.893602
 
 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           55
 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) 
   0.80598817  0.11079837  0.30537821
   0.19346670  0.89024564  0.69506900
   0.50060864  0.19432738  0.30537048
   0.49937368  0.80336686  0.69692597
   0.19519582  0.19453992  0.38896459
   0.80535401  0.80500780  0.61000240
   0.63894759  0.38029197  0.39308518
   0.36421009  0.62082602  0.60865361
   0.24666049  0.10729340  0.48778762
   0.75320660  0.89142219  0.51333012
   0.75833545  0.01279793  0.12001250
   0.23802955  0.98590188  0.87872412
   0.36171794  0.10663374  0.11944350
   0.63512924  0.89161870  0.87943794
   0.75411547  0.01216955  0.39289964
   0.24601219  0.98672296  0.60840055
   0.24252051  0.38011129  0.48684960
   0.76108527  0.62115304  0.51446554
   0.82456957  0.31702753  0.39480661
   0.18049821  0.68427176  0.60560865
   0.57018429  0.89385684  0.57893383
   0.42968998  0.10488617  0.42230503
   0.00743441  0.07793994  0.18297892
   0.98845481  0.92103203  0.81592417
   0.17644587  0.10480716  0.18281502
   0.81849787  0.89476102  0.81588603
   0.42876743  0.92105883  0.60607509
   0.57135392  0.07771481  0.39519109
   0.99360068  0.31696014  0.42166801
   0.01049691  0.68414025  0.57935645
   0.76859119  0.37898504  0.41212958
   0.23569232  0.62220804  0.58865729
   0.35666180  0.08787169  0.46721611
   0.64323690  0.91081371  0.53395214
   0.88915530  0.03322455  0.12126955
   0.10728385  0.96548122  0.87760159
   0.23210919  0.08757784  0.12083610
   0.76361386  0.91162785  0.87797216
   0.35598743  0.96605588  0.58906651
   0.64410771  0.03279105  0.41226409
   0.11164291  0.37876800  0.46645178
   0.89189548  0.62236472  0.53485305
   0.88575995  0.43948922  0.45638868
   0.11784281  0.56174257  0.54467341
   0.42912045  0.04358026  0.48357426
   0.57093713  0.95514448  0.51762801
   0.94504048  0.01668638  0.06062343
   0.05162632  0.98213567  0.93823894
   0.11460633  0.04346579  0.06042243
   0.88178122  0.95547366  0.93834666
   0.42864852  0.98237369  0.54479246
   0.57128254  0.01643994  0.45649743
   0.05538513  0.43939470  0.48314030
   0.94793149  0.56174296  0.51804290
   0.85637165  0.21163379  0.35555303
   0.14773969  0.78976167  0.64348097
   0.50063802  0.14395813  0.35597308
   0.49936793  0.85468001  0.64539670
   0.14491388  0.14403693  0.28819131
   0.85098103  0.85690498  0.71041594
   0.74348476  0.24939098  0.35304563
   0.26102845  0.75232880  0.64540391
   0.60910099  0.85214818  0.60482680
   0.39052112  0.14668244  0.39638526
   0.99420070  0.10381156  0.25057566
   0.00249141  0.89579980  0.74845164
   0.25770090  0.14654577  0.25039063
   0.73779121  0.85497372  0.74789140
   0.61068859  0.10354963  0.35334198
   0.38969425  0.89524395  0.64783349
   0.00700743  0.24933644  0.39577555
   0.99629280  0.75163548  0.60460518
   0.00053498  0.10892653  0.39110761
   0.99946159  0.89124097  0.60872989
   0.60953185  0.10886789  0.21781298
   0.38903729  0.89675395  0.78300584
   0.39153382  0.28204521  0.39063551
   0.60991159  0.71710256  0.60373261
   0.17083596  0.50040774  0.52695358
   0.83238658  0.50080916  0.47424869
   0.35789950  0.02619675  0.52743599
   0.64209483  0.97250232  0.47387503
   0.82923451  0.97302002  0.99970865
   0.16753048  0.02578713  0.99907368
   0.49928513  0.75877329  0.74169222
 
 position of ions in cartesian coordinates  (Angst):
   5.36172000 -0.93366000  5.92512000
  -2.69798000 12.15346000 13.48612000
   2.68335000  0.93565000  5.92497000
  -0.01131000 10.18852000 13.52215000
   0.00517000  0.00610000  7.54691000
   2.67535000 11.19676000 11.83561000
   3.06033000  4.11683000  7.62686000
  -0.37049000  7.09019000 11.80944000
   0.38902000 -3.05083000  9.46433000
   2.28250000 14.21103000  9.95992000
   5.73804000 -1.05495000  2.32855000
  -3.08825000 12.24141000 17.04950000
   2.30034000  1.05128000  2.31751000
   0.35414000 10.12355000 17.06335000
   4.97606000 -4.11899000  7.62326000
  -2.30341000 15.28111000 11.80453000
  -0.37531000  3.06481000  9.44613000
   3.06949000  8.15022000  9.98195000
   4.71735000  2.68185000  7.66026000
  -2.00911000  8.54402000 11.75036000
   0.62989000 13.53228000 11.23280000
   2.04129000 -2.37282000  8.19380000
  -0.63916000 -0.30095000  3.55026000
   3.28395000 11.49164000 15.83102000
   0.64708000  0.30212000  3.54708000
   1.98905000 10.90417000 15.83028000
  -0.65215000 13.83766000 11.75941000
   3.32516000 -2.67782000  7.66772000
   6.00390000  2.38012000  8.18144000
  -3.30455000  8.83449000 11.24100000
   4.05463000  3.87473000  7.99637000
  -1.35340000  7.34461000 11.42146000
   1.38014000 -3.25553000  9.06519000
   1.29158000 14.41449000 10.36004000
   6.73092000 -0.61189000  2.35294000
  -4.08091000 11.79698000 17.02772000
   1.30642000  0.60928000  2.34453000
   1.33666000 10.58770000 17.03491000
  -1.31246000 15.03471000 11.42940000
   3.98489000 -3.87395000  7.99898000
  -1.36878000  3.26273000  9.05036000
   4.06280000  7.94947000 10.37752000
   4.71506000  4.73403000  8.85511000
  -2.02014000  6.48310000 10.56806000
   2.03771000 -4.42952000  9.38258000
   0.63509000 15.58898000 10.04331000
   7.38662000 -0.30416000  1.17625000
  -4.73507000 11.49195000 18.20424000
   0.64243000  0.29736000  1.17235000
   2.00681000 10.89410000 18.20633000
  -0.65409000 15.89471000 10.57037000
   3.32540000 -4.73424000  8.85722000
  -2.02847000  4.43292000  9.37416000
   4.72102000  6.78075000 10.05136000
   5.36125000  0.76206000  6.89864000
  -2.65726000 10.48140000 12.48518000
   2.68370000 -0.75709000  6.90679000
  -0.01153000 11.91274000 12.52235000
   0.00643000  0.00225000  5.59165000
   2.63390000 11.23583000 13.78389000
   4.35936000  1.63502000  6.84999000
  -1.65145000  9.62223000 12.52249000
   0.98550000 12.30952000 11.73519000
   1.68349000 -1.14780000  7.69089000
   7.03939000 -0.47750000  4.86181000
  -4.39020000 11.68111000 14.52188000
   1.00704000  0.48088000  4.85822000
   1.62937000 10.77376000 14.51101000
   3.68367000 -1.63195000  6.85574000
  -1.00837000 12.79325000 12.56963000
  -1.67252000  1.15622000  7.67906000
   4.36753000 10.06271000 11.73089000
  -1.33450000 -1.93372000  7.58849000
   4.00658000 13.14072000 11.81092000
   4.02251000  0.00183000  4.22613000
  -1.37919000 11.31626000 15.19232000
   1.34303000  1.94563000  7.57933000
   1.35806000  9.29968000 11.71396000
  -1.38202000  5.30859000 10.22425000
   4.07355000  5.90664000  9.20164000
   1.39488000 -5.30876000 10.23361000
   1.27719000 16.46643000  9.19439000
   1.37331000 10.60093000 19.39691000
  -1.39494000-10.58928000 19.38459000
  -0.01183000  8.69026000 14.39073000
 


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


 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   186633. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37188. kBytes
   fftplans  :      11841. kBytes
   grid      :      38997. kBytes
   one-center:        279. kBytes
   wavefun   :      68328. kBytes
 
     INWAV:  cpu time    8.2273: real time    8.2730
 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          726 (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    0.0050: real time    0.0058


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


    POTLOK:  cpu time    0.6002: real time    0.6009
    SETDIJ:  cpu time    0.0329: real time    0.0400
    TRIAL :  cpu time    9.8193: real time    9.8756
    CORREC:  cpu time    3.6713: real time    3.6818
    CHARGE:  cpu time    0.8311: real time    0.8316
    --------------------------------------------
      LOOP:  cpu time   14.9847: real time   15.0601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6025650E+03  (-0.3302492E-07)
 number of electron     390.0000017 magnetization      12.0000002
 augmentation part       43.3147257 magnetization       7.2023633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.83671086
  Ewald energy   TEWEN  =     46240.88904119
  -Hartree energ DENC   =    -65803.42549381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1399.57485209
  PAW double counting   =     37527.93221912   -38008.91512141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4320.18302172
  atomic energy  EATOM  =     22159.72581958
  ---------------------------------------------------
  free energy    TOTEN  =      -602.56499410 eV

  energy without entropy =     -602.56499410  energy(sigma->0) =     -602.56499410


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




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


    POTLOK:  cpu time    0.6012: real time    0.6022
    SETDIJ:  cpu time    0.0248: real time    0.0248
    TRIAL :  cpu time    9.8577: real time    9.8610
    CORREC:  cpu time    3.6402: real time    3.6412
    CHARGE:  cpu time    0.8354: real time    0.8357
    --------------------------------------------
      LOOP:  cpu time   14.9602: real time   14.9667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4010508E-07  (-0.2141139E-07)
 number of electron     390.0000017 magnetization      12.0000002
 augmentation part       43.3147139 magnetization       7.2023604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.83671086
  Ewald energy   TEWEN  =     46240.88904119
  -Hartree energ DENC   =    -65803.42708855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1399.57489838
  PAW double counting   =     37527.94228053   -38008.92561948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4320.18103665
  atomic energy  EATOM  =     22159.72581958
  ---------------------------------------------------
  free energy    TOTEN  =      -602.56499414 eV

  energy without entropy =     -602.56499414  energy(sigma->0) =     -602.56499414


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


  average scaling for gradient   1.0616


 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 -94.9127       2 -95.0771       3 -94.9106       4 -95.8827       5 -94.9126
       6 -95.0768       7 -40.8849       8 -40.7524       9 -40.9289      10 -40.9913
      11 -40.8733      12 -40.9155      13 -40.8857      14 -40.7511      15 -40.9289
      16 -40.9917      17 -40.8743      18 -40.9163      19 -58.3454      20 -58.4588
      21 -58.4850      22 -58.3802      23 -58.3418      24 -58.4223      25 -58.3457
      26 -58.4586      27 -58.4854      28 -58.3805      29 -58.3424      30 -58.4232
      31 -57.5921      32 -57.5692      33 -57.6416      34 -57.7006      35 -57.5789
      36 -57.6022      37 -57.5931      38 -57.5693      39 -57.7011      40 -57.6420
      41 -57.5800      42 -57.6034      43 -59.1874      44 -59.1885      45 -59.2414
      46 -59.3028      47 -59.1771      48 -59.2020      49 -59.1877      50 -59.1884
      51 -59.3032      52 -59.2416      53 -59.1779      54 -59.2029      55 -74.0646
      56 -74.2413      57 -74.0896      58 -74.2683      59 -74.0643      60 -74.2407
      61 -73.2392      62 -73.5977      63 -73.4136      64 -73.2584      65 -73.2405
      66 -73.3579      67 -73.2391      68 -73.5964      69 -73.2585      70 -73.4137
      71 -73.2403      72 -73.3580      73 -98.1369      74 -98.2693      75 -98.1316
      76 -98.2895      77 -98.1317      78 -98.2892      79 -80.6279      80 -80.6548
      81 -80.7250      82 -80.7247      83 -80.6274      84 -80.6543      85 -78.1532
 
 
 
 E-fermi :  -3.1906     XC(G=0):  -3.0765     alpha+bet : -2.3594


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6535      1.00000
      2     -26.5740      1.00000
      3     -26.5731      1.00000
      4     -26.4350      1.00000
      5     -26.3417      1.00000
      6     -26.2785      1.00000
      7     -26.2434      1.00000
      8     -26.1455      1.00000
      9     -26.1338      1.00000
     10     -25.7762      1.00000
     11     -25.6957      1.00000
     12     -25.6950      1.00000
     13     -21.2053      1.00000
     14     -21.1563      1.00000
     15     -21.0308      1.00000
     16     -21.0101      1.00000
     17     -20.9996      1.00000
     18     -20.8981      1.00000
     19     -20.7202      1.00000
     20     -20.6237      1.00000
     21     -20.5589      1.00000
     22     -20.5499      1.00000
     23     -20.0414      1.00000
     24     -19.9879      1.00000
     25     -19.9728      1.00000
     26     -18.5326      1.00000
     27     -18.4729      1.00000
     28     -18.4605      1.00000
     29     -18.0876      1.00000
     30     -18.0538      1.00000
     31     -18.0254      1.00000
     32     -18.0005      1.00000
     33     -17.9381      1.00000
     34     -17.9214      1.00000
     35     -17.9050      1.00000
     36     -17.7933      1.00000
     37     -17.7908      1.00000
     38     -17.5051      1.00000
     39     -17.4231      1.00000
     40     -17.4098      1.00000
     41     -17.1186      1.00000
     42     -17.0584      1.00000
     43     -17.0446      1.00000
     44     -15.2997      1.00000
     45     -15.2710      1.00000
     46     -15.2498      1.00000
     47     -15.2087      1.00000
     48     -15.2085      1.00000
     49     -15.1909      1.00000
     50     -14.9595      1.00000
     51     -14.8917      1.00000
     52     -14.8868      1.00000
     53     -13.8826      1.00000
     54     -13.8620      1.00000
     55     -13.7168      1.00000
     56     -13.5929      1.00000
     57     -13.5213      1.00000
     58     -13.5012      1.00000
     59     -13.3599      1.00000
     60     -13.3202      1.00000
     61     -13.3114      1.00000
     62     -12.8527      1.00000
     63     -12.8245      1.00000
     64     -12.6953      1.00000
     65     -12.6224      1.00000
     66     -12.5275      1.00000
     67     -12.4928      1.00000
     68     -12.1923      1.00000
     69     -11.8718      1.00000
     70     -11.8519      1.00000
     71     -11.3345      1.00000
     72     -10.9531      1.00000
     73     -10.9474      1.00000
     74     -10.7446      1.00000
     75     -10.6885      1.00000
     76     -10.6516      1.00000
     77     -10.5809      1.00000
     78     -10.5663      1.00000
     79     -10.4190      1.00000
     80     -10.3527      1.00000
     81     -10.3216      1.00000
     82     -10.3177      1.00000
     83     -10.2721      1.00000
     84     -10.2253      1.00000
     85     -10.1676      1.00000
     86     -10.1229      1.00000
     87     -10.1212      1.00000
     88      -9.8824      1.00000
     89      -9.7053      1.00000
     90      -9.6272      1.00000
     91      -9.5987      1.00000
     92      -9.5977      1.00000
     93      -9.5823      1.00000
     94      -9.5157      1.00000
     95      -9.5029      1.00000
     96      -9.4311      1.00000
     97      -9.3954      1.00000
     98      -9.0493      1.00000
     99      -8.9934      1.00000
    100      -8.9509      1.00000
    101      -8.8972      1.00000
    102      -8.8412      1.00000
    103      -8.7700      1.00000
    104      -8.7135      1.00000
    105      -8.6543      1.00000
    106      -8.6468      1.00000
    107      -8.6296      1.00000
    108      -8.6288      1.00000
    109      -8.5715      1.00000
    110      -8.5528      1.00000
    111      -8.4949      1.00000
    112      -8.4770      1.00000
    113      -8.4749      1.00000
    114      -8.4653      1.00000
    115      -8.2806      1.00000
    116      -8.2616      1.00000
    117      -7.9981      1.00000
    118      -7.9549      1.00000
    119      -7.9017      1.00000
    120      -7.8794      1.00000
    121      -7.8180      1.00000
    122      -7.8143      1.00000
    123      -7.7448      1.00000
    124      -7.6689      1.00000
    125      -7.6659      1.00000
    126      -7.6395      1.00000
    127      -7.6175      1.00000
    128      -7.5420      1.00000
    129      -7.5194      1.00000
    130      -7.4012      1.00000
    131      -7.3048      1.00000
    132      -7.2364      1.00000
    133      -7.1915      1.00000
    134      -7.0830      1.00000
    135      -7.0415      1.00000
    136      -7.0328      1.00000
    137      -6.9047      1.00000
    138      -6.8463      1.00000
    139      -6.8078      1.00000
    140      -6.7408      1.00000
    141      -6.7265      1.00000
    142      -6.6614      1.00000
    143      -6.6433      1.00000
    144      -6.6332      1.00000
    145      -6.6317      1.00000
    146      -6.5681      1.00000
    147      -6.5054      1.00000
    148      -6.4849      1.00000
    149      -6.4668      1.00000
    150      -6.3550      1.00000
    151      -6.3102      1.00000
    152      -6.2991      1.00000
    153      -6.2558      1.00000
    154      -6.2555      1.00000
    155      -6.0130      1.00000
    156      -5.9047      1.00000
    157      -5.8548      1.00000
    158      -5.8421      1.00000
    159      -5.8051      1.00000
    160      -5.6966      1.00000
    161      -5.6683      1.00000
    162      -5.6016      1.00000
    163      -5.5473      1.00000
    164      -5.5178      1.00000
    165      -5.4446      1.00000
    166      -5.4263      1.00000
    167      -5.3962      1.00000
    168      -5.3878      1.00000
    169      -5.3755      1.00000
    170      -5.2549      1.00000
    171      -5.0348      1.00000
    172      -5.0032      1.00000
    173      -4.9618      1.00000
    174      -4.8789      1.00000
    175      -4.8663      1.00000
    176      -4.8422      1.00000
    177      -4.8007      1.00000
    178      -4.7935      1.00000
    179      -4.7893      1.00000
    180      -4.7226      1.00000
    181      -4.6540      1.00000
    182      -4.6418      1.00000
    183      -4.5675      1.00000
    184      -4.5507      1.00000
    185      -4.4413      1.00000
    186      -4.4113      1.00000
    187      -4.4071      1.00000
    188      -4.1884      1.00000
    189      -4.0558      1.00000
    190      -3.9676      1.00000
    191      -3.8940      1.00000
    192      -3.8705      1.00000
    193      -3.8387      1.00000
    194      -3.6162      1.00000
    195      -3.6098      1.00000
    196      -3.5651      1.00000
    197      -3.5511      1.00000
    198      -3.5208      1.00000
    199      -3.4906      1.00000
    200      -3.4307      1.00000
    201      -3.4233      1.00000
    202      -2.6859      0.00000
    203      -0.9834      0.00000
    204      -0.8193      0.00000
    205      -0.7966      0.00000
    206      -0.7844      0.00000
    207      -0.6616      0.00000
    208      -0.6316      0.00000
    209       0.4190      0.00000
    210       0.4861      0.00000
    211       0.5102      0.00000
    212       0.7077      0.00000
    213       0.7699      0.00000
    214       0.7774      0.00000
    215       0.8314      0.00000
    216       0.8587      0.00000
    217       0.8805      0.00000
    218       0.9289      0.00000
    219       1.1256      0.00000
    220       1.2506      0.00000
    221       1.2762      0.00000
    222       1.3880      0.00000
    223       1.6095      0.00000
    224       1.6298      0.00000
    225       1.6758      0.00000
    226       1.7113      0.00000
    227       1.7347      0.00000
    228       1.8429      0.00000
    229       1.9950      0.00000
    230       2.0842      0.00000
    231       2.1609      0.00000
    232       2.1811      0.00000
    233       2.2437      0.00000
    234       2.2515      0.00000
    235       2.3431      0.00000
    236       2.3935      0.00000
    237       2.4730      0.00000
    238       2.5152      0.00000
    239       2.7654      0.00000
    240       2.7923      0.00000
    241       2.8505      0.00000
    242       2.9111      0.00000
    243       2.9145      0.00000
    244       3.0117      0.00000
    245       3.0190      0.00000
    246       3.0419      0.00000
    247       3.0727      0.00000
    248       3.0953      0.00000
    249       3.1019      0.00000
    250       3.2846      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6535      1.00000
      2     -26.5739      1.00000
      3     -26.5731      1.00000
      4     -26.4238      1.00000
      5     -26.3583      1.00000
      6     -26.2734      1.00000
      7     -26.2328      1.00000
      8     -26.1699      1.00000
      9     -26.1202      1.00000
     10     -25.7763      1.00000
     11     -25.6957      1.00000
     12     -25.6951      1.00000
     13     -21.1952      1.00000
     14     -21.1446      1.00000
     15     -21.0622      1.00000
     16     -21.0043      1.00000
     17     -20.9889      1.00000
     18     -20.9209      1.00000
     19     -20.7168      1.00000
     20     -20.6225      1.00000
     21     -20.5591      1.00000
     22     -20.5483      1.00000
     23     -20.0373      1.00000
     24     -19.9899      1.00000
     25     -19.9708      1.00000
     26     -18.5240      1.00000
     27     -18.4805      1.00000
     28     -18.4500      1.00000
     29     -18.0991      1.00000
     30     -18.0507      1.00000
     31     -18.0306      1.00000
     32     -17.9971      1.00000
     33     -17.9466      1.00000
     34     -17.8990      1.00000
     35     -17.8922      1.00000
     36     -17.8100      1.00000
     37     -17.7764      1.00000
     38     -17.4971      1.00000
     39     -17.4385      1.00000
     40     -17.4217      1.00000
     41     -17.1075      1.00000
     42     -17.0450      1.00000
     43     -17.0421      1.00000
     44     -15.3011      1.00000
     45     -15.2782      1.00000
     46     -15.2458      1.00000
     47     -15.2077      1.00000
     48     -15.1979      1.00000
     49     -15.1873      1.00000
     50     -14.9610      1.00000
     51     -14.8940      1.00000
     52     -14.8861      1.00000
     53     -13.8703      1.00000
     54     -13.8527      1.00000
     55     -13.7429      1.00000
     56     -13.6120      1.00000
     57     -13.5376      1.00000
     58     -13.5268      1.00000
     59     -13.3754      1.00000
     60     -13.3610      1.00000
     61     -13.3062      1.00000
     62     -12.8369      1.00000
     63     -12.8214      1.00000
     64     -12.7195      1.00000
     65     -12.5992      1.00000
     66     -12.5394      1.00000
     67     -12.5157      1.00000
     68     -12.1417      1.00000
     69     -11.9254      1.00000
     70     -11.8859      1.00000
     71     -11.2672      1.00000
     72     -10.9834      1.00000
     73     -10.9579      1.00000
     74     -10.7801      1.00000
     75     -10.6732      1.00000
     76     -10.6306      1.00000
     77     -10.5785      1.00000
     78     -10.5053      1.00000
     79     -10.4224      1.00000
     80     -10.3664      1.00000
     81     -10.3578      1.00000
     82     -10.3045      1.00000
     83     -10.2694      1.00000
     84     -10.2284      1.00000
     85     -10.1829      1.00000
     86     -10.1160      1.00000
     87     -10.0839      1.00000
     88      -9.9127      1.00000
     89      -9.6906      1.00000
     90      -9.5990      1.00000
     91      -9.5939      1.00000
     92      -9.5802      1.00000
     93      -9.5547      1.00000
     94      -9.4994      1.00000
     95      -9.4937      1.00000
     96      -9.4227      1.00000
     97      -9.3704      1.00000
     98      -9.0424      1.00000
     99      -8.9875      1.00000
    100      -8.9737      1.00000
    101      -8.9511      1.00000
    102      -8.8207      1.00000
    103      -8.7608      1.00000
    104      -8.7145      1.00000
    105      -8.6770      1.00000
    106      -8.6406      1.00000
    107      -8.6277      1.00000
    108      -8.6254      1.00000
    109      -8.5698      1.00000
    110      -8.5011      1.00000
    111      -8.4948      1.00000
    112      -8.4745      1.00000
    113      -8.4434      1.00000
    114      -8.4006      1.00000
    115      -8.1941      1.00000
    116      -8.1752      1.00000
    117      -8.0539      1.00000
    118      -7.9464      1.00000
    119      -7.9170      1.00000
    120      -7.8899      1.00000
    121      -7.8704      1.00000
    122      -7.8016      1.00000
    123      -7.7694      1.00000
    124      -7.7277      1.00000
    125      -7.6574      1.00000
    126      -7.6543      1.00000
    127      -7.5942      1.00000
    128      -7.5355      1.00000
    129      -7.4514      1.00000
    130      -7.3632      1.00000
    131      -7.2717      1.00000
    132      -7.2441      1.00000
    133      -7.1981      1.00000
    134      -7.1292      1.00000
    135      -7.0749      1.00000
    136      -7.0466      1.00000
    137      -7.0031      1.00000
    138      -6.9450      1.00000
    139      -6.9122      1.00000
    140      -6.8781      1.00000
    141      -6.7820      1.00000
    142      -6.7596      1.00000
    143      -6.6932      1.00000
    144      -6.5957      1.00000
    145      -6.5754      1.00000
    146      -6.5411      1.00000
    147      -6.5030      1.00000
    148      -6.4536      1.00000
    149      -6.3758      1.00000
    150      -6.3341      1.00000
    151      -6.2939      1.00000
    152      -6.2439      1.00000
    153      -6.2187      1.00000
    154      -6.1910      1.00000
    155      -5.9925      1.00000
    156      -5.9531      1.00000
    157      -5.8441      1.00000
    158      -5.7927      1.00000
    159      -5.7360      1.00000
    160      -5.6568      1.00000
    161      -5.6317      1.00000
    162      -5.5810      1.00000
    163      -5.5662      1.00000
    164      -5.5094      1.00000
    165      -5.4951      1.00000
    166      -5.4482      1.00000
    167      -5.4254      1.00000
    168      -5.3607      1.00000
    169      -5.2427      1.00000
    170      -5.2188      1.00000
    171      -5.0281      1.00000
    172      -5.0043      1.00000
    173      -4.9431      1.00000
    174      -4.9269      1.00000
    175      -4.9042      1.00000
    176      -4.8796      1.00000
    177      -4.8614      1.00000
    178      -4.8323      1.00000
    179      -4.7601      1.00000
    180      -4.7429      1.00000
    181      -4.6956      1.00000
    182      -4.6647      1.00000
    183      -4.6369      1.00000
    184      -4.4930      1.00000
    185      -4.4299      1.00000
    186      -4.4124      1.00000
    187      -4.4010      1.00000
    188      -4.1947      1.00000
    189      -4.0295      1.00000
    190      -3.9486      1.00000
    191      -3.9035      1.00000
    192      -3.8661      1.00000
    193      -3.8334      1.00000
    194      -3.6545      1.00000
    195      -3.6169      1.00000
    196      -3.5819      1.00000
    197      -3.5559      1.00000
    198      -3.5481      1.00000
    199      -3.5216      1.00000
    200      -3.4958      1.00000
    201      -3.4070      1.00000
    202      -2.6666      0.00000
    203      -0.9542      0.00000
    204      -0.8351      0.00000
    205      -0.8006      0.00000
    206      -0.7479      0.00000
    207      -0.6694      0.00000
    208      -0.6281      0.00000
    209       0.4184      0.00000
    210       0.4789      0.00000
    211       0.4994      0.00000
    212       0.6440      0.00000
    213       0.7146      0.00000
    214       0.7339      0.00000
    215       0.8146      0.00000
    216       0.8614      0.00000
    217       0.9046      0.00000
    218       1.0694      0.00000
    219       1.2214      0.00000
    220       1.3068      0.00000
    221       1.3782      0.00000
    222       1.4674      0.00000
    223       1.6368      0.00000
    224       1.6743      0.00000
    225       1.7055      0.00000
    226       1.7192      0.00000
    227       1.7609      0.00000
    228       1.8014      0.00000
    229       1.9537      0.00000
    230       2.1337      0.00000
    231       2.1651      0.00000
    232       2.1778      0.00000
    233       2.2345      0.00000
    234       2.2617      0.00000
    235       2.3742      0.00000
    236       2.4182      0.00000
    237       2.4452      0.00000
    238       2.5018      0.00000
    239       2.5250      0.00000
    240       2.6948      0.00000
    241       2.7489      0.00000
    242       2.8669      0.00000
    243       2.8759      0.00000
    244       2.9229      0.00000
    245       2.9943      0.00000
    246       3.0118      0.00000
    247       3.0896      0.00000
    248       3.1541      0.00000
    249       3.2442      0.00000
    250       3.3345      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6535      1.00000
      2     -26.5739      1.00000
      3     -26.5731      1.00000
      4     -26.4014      1.00000
      5     -26.3849      1.00000
      6     -26.2694      1.00000
      7     -26.2104      1.00000
      8     -26.1985      1.00000
      9     -26.1141      1.00000
     10     -25.7763      1.00000
     11     -25.6958      1.00000
     12     -25.6951      1.00000
     13     -21.1720      1.00000
     14     -21.1355      1.00000
     15     -21.1032      1.00000
     16     -20.9871      1.00000
     17     -20.9699      1.00000
     18     -20.9633      1.00000
     19     -20.7141      1.00000
     20     -20.6213      1.00000
     21     -20.5592      1.00000
     22     -20.5468      1.00000
     23     -20.0327      1.00000
     24     -19.9925      1.00000
     25     -19.9687      1.00000
     26     -18.5085      1.00000
     27     -18.4947      1.00000
     28     -18.4392      1.00000
     29     -18.1092      1.00000
     30     -18.0636      1.00000
     31     -18.0235      1.00000
     32     -17.9873      1.00000
     33     -17.9524      1.00000
     34     -17.8977      1.00000
     35     -17.8458      1.00000
     36     -17.8391      1.00000
     37     -17.7698      1.00000
     38     -17.4867      1.00000
     39     -17.4536      1.00000
     40     -17.4346      1.00000
     41     -17.0973      1.00000
     42     -17.0434      1.00000
     43     -17.0284      1.00000
     44     -15.3001      1.00000
     45     -15.2903      1.00000
     46     -15.2364      1.00000
     47     -15.2074      1.00000
     48     -15.1884      1.00000
     49     -15.1844      1.00000
     50     -14.9626      1.00000
     51     -14.8965      1.00000
     52     -14.8854      1.00000
     53     -13.8582      1.00000
     54     -13.8305      1.00000
     55     -13.7805      1.00000
     56     -13.6352      1.00000
     57     -13.5636      1.00000
     58     -13.5352      1.00000
     59     -13.4108      1.00000
     60     -13.3900      1.00000
     61     -13.2945      1.00000
     62     -12.8188      1.00000
     63     -12.8127      1.00000
     64     -12.7478      1.00000
     65     -12.5909      1.00000
     66     -12.5772      1.00000
     67     -12.4980      1.00000
     68     -12.0444      1.00000
     69     -12.0266      1.00000
     70     -11.9199      1.00000
     71     -11.1492      1.00000
     72     -11.0727      1.00000
     73     -10.9561      1.00000
     74     -10.8173      1.00000
     75     -10.6662      1.00000
     76     -10.5650      1.00000
     77     -10.5517      1.00000
     78     -10.5097      1.00000
     79     -10.4261      1.00000
     80     -10.3968      1.00000
     81     -10.3400      1.00000
     82     -10.3075      1.00000
     83     -10.2685      1.00000
     84     -10.2491      1.00000
     85     -10.2232      1.00000
     86     -10.0767      1.00000
     87     -10.0274      1.00000
     88      -9.9735      1.00000
     89      -9.6818      1.00000
     90      -9.5925      1.00000
     91      -9.5871      1.00000
     92      -9.5569      1.00000
     93      -9.5208      1.00000
     94      -9.5164      1.00000
     95      -9.4783      1.00000
     96      -9.4669      1.00000
     97      -9.3929      1.00000
     98      -9.0384      1.00000
     99      -8.9853      1.00000
    100      -8.9566      1.00000
    101      -8.8206      1.00000
    102      -8.7262      1.00000
    103      -8.7141      1.00000
    104      -8.6709      1.00000
    105      -8.6284      1.00000
    106      -8.6276      1.00000
    107      -8.6140      1.00000
    108      -8.5811      1.00000
    109      -8.5345      1.00000
    110      -8.5172      1.00000
    111      -8.4891      1.00000
    112      -8.4868      1.00000
    113      -8.4467      1.00000
    114      -8.4152      1.00000
    115      -8.3413      1.00000
    116      -8.3327      1.00000
    117      -8.0019      1.00000
    118      -7.9032      1.00000
    119      -7.8936      1.00000
    120      -7.8593      1.00000
    121      -7.8388      1.00000
    122      -7.8169      1.00000
    123      -7.7879      1.00000
    124      -7.7432      1.00000
    125      -7.6460      1.00000
    126      -7.6137      1.00000
    127      -7.5812      1.00000
    128      -7.5797      1.00000
    129      -7.4459      1.00000
    130      -7.3419      1.00000
    131      -7.2508      1.00000
    132      -7.2379      1.00000
    133      -7.1965      1.00000
    134      -7.1647      1.00000
    135      -7.1171      1.00000
    136      -7.0845      1.00000
    137      -7.0842      1.00000
    138      -7.0133      1.00000
    139      -6.9701      1.00000
    140      -6.9497      1.00000
    141      -6.8443      1.00000
    142      -6.7500      1.00000
    143      -6.6735      1.00000
    144      -6.6564      1.00000
    145      -6.5997      1.00000
    146      -6.5216      1.00000
    147      -6.5095      1.00000
    148      -6.4589      1.00000
    149      -6.3661      1.00000
    150      -6.3376      1.00000
    151      -6.2441      1.00000
    152      -6.2201      1.00000
    153      -6.1728      1.00000
    154      -6.0671      1.00000
    155      -6.0426      1.00000
    156      -5.8936      1.00000
    157      -5.8928      1.00000
    158      -5.7967      1.00000
    159      -5.7303      1.00000
    160      -5.6571      1.00000
    161      -5.6481      1.00000
    162      -5.5332      1.00000
    163      -5.5106      1.00000
    164      -5.5071      1.00000
    165      -5.4387      1.00000
    166      -5.4299      1.00000
    167      -5.3981      1.00000
    168      -5.3085      1.00000
    169      -5.1662      1.00000
    170      -5.1624      1.00000
    171      -5.0206      1.00000
    172      -5.0129      1.00000
    173      -5.0058      1.00000
    174      -4.9540      1.00000
    175      -4.9354      1.00000
    176      -4.9075      1.00000
    177      -4.8758      1.00000
    178      -4.8239      1.00000
    179      -4.7935      1.00000
    180      -4.7783      1.00000
    181      -4.7754      1.00000
    182      -4.7108      1.00000
    183      -4.6102      1.00000
    184      -4.5181      1.00000
    185      -4.4248      1.00000
    186      -4.4171      1.00000
    187      -4.3039      1.00000
    188      -4.2862      1.00000
    189      -4.0085      1.00000
    190      -3.9260      1.00000
    191      -3.9198      1.00000
    192      -3.8523      1.00000
    193      -3.8217      1.00000
    194      -3.7078      1.00000
    195      -3.6621      1.00000
    196      -3.6187      1.00000
    197      -3.5574      1.00000
    198      -3.5310      1.00000
    199      -3.5103      1.00000
    200      -3.4907      1.00000
    201      -3.4812      1.00000
    202      -2.6476      0.00000
    203      -0.9064      0.00000
    204      -0.8657      0.00000
    205      -0.7989      0.00000
    206      -0.7043      0.00000
    207      -0.6947      0.00000
    208      -0.6248      0.00000
    209       0.4154      0.00000
    210       0.4686      0.00000
    211       0.4891      0.00000
    212       0.5926      0.00000
    213       0.6563      0.00000
    214       0.6877      0.00000
    215       0.7657      0.00000
    216       0.8924      0.00000
    217       0.9404      0.00000
    218       1.3433      0.00000
    219       1.3785      0.00000
    220       1.4580      0.00000
    221       1.4640      0.00000
    222       1.5006      0.00000
    223       1.5252      0.00000
    224       1.6550      0.00000
    225       1.7045      0.00000
    226       1.7067      0.00000
    227       1.7335      0.00000
    228       1.9070      0.00000
    229       1.9404      0.00000
    230       2.0176      0.00000
    231       2.1065      0.00000
    232       2.1943      0.00000
    233       2.1990      0.00000
    234       2.2463      0.00000
    235       2.3229      0.00000
    236       2.4231      0.00000
    237       2.4246      0.00000
    238       2.5068      0.00000
    239       2.5478      0.00000
    240       2.5895      0.00000
    241       2.7412      0.00000
    242       2.8313      0.00000
    243       2.8589      0.00000
    244       2.8661      0.00000
    245       2.9012      0.00000
    246       2.9334      0.00000
    247       2.9436      0.00000
    248       3.0141      0.00000
    249       3.0178      0.00000
    250       3.0587      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6535      1.00000
      2     -26.5743      1.00000
      3     -26.5736      1.00000
      4     -26.3621      1.00000
      5     -26.2586      1.00000
      6     -26.2294      1.00000
      7     -26.1510      1.00000
      8     -26.0536      1.00000
      9     -26.0414      1.00000
     10     -25.7762      1.00000
     11     -25.6964      1.00000
     12     -25.6957      1.00000
     13     -21.1010      1.00000
     14     -21.0865      1.00000
     15     -20.9641      1.00000
     16     -20.9233      1.00000
     17     -20.9119      1.00000
     18     -20.8134      1.00000
     19     -20.6155      1.00000
     20     -20.5469      1.00000
     21     -20.5358      1.00000
     22     -20.0219      1.00000
     23     -19.9626      1.00000
     24     -19.9441      1.00000
     25     -19.4582      1.00000
     26     -18.4920      1.00000
     27     -18.4197      1.00000
     28     -18.4021      1.00000
     29     -18.0729      1.00000
     30     -18.0032      1.00000
     31     -17.9897      1.00000
     32     -17.7971      1.00000
     33     -17.7006      1.00000
     34     -17.6716      1.00000
     35     -17.6710      1.00000
     36     -17.5809      1.00000
     37     -17.5734      1.00000
     38     -17.4355      1.00000
     39     -17.3468      1.00000
     40     -17.3267      1.00000
     41     -17.1018      1.00000
     42     -17.0388      1.00000
     43     -17.0283      1.00000
     44     -15.2780      1.00000
     45     -15.2402      1.00000
     46     -15.2169      1.00000
     47     -15.1786      1.00000
     48     -15.1538      1.00000
     49     -15.1415      1.00000
     50     -14.9448      1.00000
     51     -14.8731      1.00000
     52     -14.8684      1.00000
     53     -13.8371      1.00000
     54     -13.8079      1.00000
     55     -13.6680      1.00000
     56     -13.5617      1.00000
     57     -13.4907      1.00000
     58     -13.4776      1.00000
     59     -13.2921      1.00000
     60     -13.2470      1.00000
     61     -13.2391      1.00000
     62     -12.8109      1.00000
     63     -12.7773      1.00000
     64     -12.6498      1.00000
     65     -12.5385      1.00000
     66     -12.4737      1.00000
     67     -12.4422      1.00000
     68     -12.0973      1.00000
     69     -11.8054      1.00000
     70     -11.7673      1.00000
     71     -11.2319      1.00000
     72     -10.8565      1.00000
     73     -10.8509      1.00000
     74     -10.6697      1.00000
     75     -10.6123      1.00000
     76     -10.5787      1.00000
     77     -10.5134      1.00000
     78     -10.5021      1.00000
     79     -10.4028      1.00000
     80     -10.2936      1.00000
     81     -10.2503      1.00000
     82     -10.2425      1.00000
     83     -10.2105      1.00000
     84     -10.1993      1.00000
     85     -10.1411      1.00000
     86     -10.1000      1.00000
     87     -10.0704      1.00000
     88      -9.8345      1.00000
     89      -9.6876      1.00000
     90      -9.5992      1.00000
     91      -9.5822      1.00000
     92      -9.5648      1.00000
     93      -9.5336      1.00000
     94      -9.4866      1.00000
     95      -9.4843      1.00000
     96      -9.3508      1.00000
     97      -9.3015      1.00000
     98      -9.0297      1.00000
     99      -8.9711      1.00000
    100      -8.9339      1.00000
    101      -8.7301      1.00000
    102      -8.7132      1.00000
    103      -8.6525      1.00000
    104      -8.6312      1.00000
    105      -8.6305      1.00000
    106      -8.5726      1.00000
    107      -8.5398      1.00000
    108      -8.4975      1.00000
    109      -8.4969      1.00000
    110      -8.4005      1.00000
    111      -8.3954      1.00000
    112      -8.2797      1.00000
    113      -8.0757      1.00000
    114      -7.9825      1.00000
    115      -7.8855      1.00000
    116      -7.8445      1.00000
    117      -7.7921      1.00000
    118      -7.7631      1.00000
    119      -7.7530      1.00000
    120      -7.5118      1.00000
    121      -7.4520      1.00000
    122      -7.2760      1.00000
    123      -7.2381      1.00000
    124      -7.1814      1.00000
    125      -7.1249      1.00000
    126      -7.0707      1.00000
    127      -7.0520      1.00000
    128      -7.0211      1.00000
    129      -6.9802      1.00000
    130      -6.9205      1.00000
    131      -6.9040      1.00000
    132      -6.8860      1.00000
    133      -6.8261      1.00000
    134      -6.7287      1.00000
    135      -6.6907      1.00000
    136      -6.6538      1.00000
    137      -6.6375      1.00000
    138      -6.5921      1.00000
    139      -6.5841      1.00000
    140      -6.5129      1.00000
    141      -6.5074      1.00000
    142      -6.5010      1.00000
    143      -6.4237      1.00000
    144      -6.4012      1.00000
    145      -6.4008      1.00000
    146      -6.3002      1.00000
    147      -6.1776      1.00000
    148      -6.1595      1.00000
    149      -6.1291      1.00000
    150      -6.0541      1.00000
    151      -6.0514      1.00000
    152      -6.0092      1.00000
    153      -6.0073      1.00000
    154      -5.7953      1.00000
    155      -5.6331      1.00000
    156      -5.6292      1.00000
    157      -5.5367      1.00000
    158      -5.5283      1.00000
    159      -5.4468      1.00000
    160      -5.3091      1.00000
    161      -5.2877      1.00000
    162      -5.2025      1.00000
    163      -5.1317      1.00000
    164      -4.8833      1.00000
    165      -4.8741      1.00000
    166      -4.7826      1.00000
    167      -4.7685      1.00000
    168      -4.6002      1.00000
    169      -4.5289      1.00000
    170      -4.4584      1.00000
    171      -4.4409      1.00000
    172      -4.4080      1.00000
    173      -4.4074      1.00000
    174      -4.3322      1.00000
    175      -4.2486      1.00000
    176      -4.2125      1.00000
    177      -4.1395      1.00000
    178      -4.1265      1.00000
    179      -4.0530      1.00000
    180      -3.9368      1.00000
    181      -3.9351      1.00000
    182      -3.9087      1.00000
    183      -3.8947      1.00000
    184      -3.7110      1.00000
    185      -3.7050      1.00000
    186      -3.5773      1.00000
    187      -3.4831      1.00000
    188      -3.4451      1.00000
    189      -3.2562      1.00000
    190      -2.9250      0.00000
    191      -2.8771      0.00000
    192      -2.7536      0.00000
    193      -2.6965      0.00000
    194      -2.6939      0.00000
    195      -2.6524      0.00000
    196      -2.3708      0.00000
    197      -2.0623      0.00000
    198      -2.0098      0.00000
    199      -1.9585      0.00000
    200      -1.9571      0.00000
    201      -1.8974      0.00000
    202      -1.8897      0.00000
    203      -0.8847      0.00000
    204      -0.7316      0.00000
    205      -0.6916      0.00000
    206      -0.6850      0.00000
    207      -0.5794      0.00000
    208      -0.5495      0.00000
    209       0.4373      0.00000
    210       0.4987      0.00000
    211       0.5232      0.00000
    212       0.7769      0.00000
    213       0.8698      0.00000
    214       0.8823      0.00000
    215       0.9202      0.00000
    216       0.9758      0.00000
    217       0.9772      0.00000
    218       1.0348      0.00000
    219       1.2249      0.00000
    220       1.2850      0.00000
    221       1.3213      0.00000
    222       1.5613      0.00000
    223       1.6491      0.00000
    224       1.6597      0.00000
    225       1.7014      0.00000
    226       1.7287      0.00000
    227       1.7798      0.00000
    228       1.9275      0.00000
    229       2.0382      0.00000
    230       2.1939      0.00000
    231       2.2345      0.00000
    232       2.2502      0.00000
    233       2.3050      0.00000
    234       2.3399      0.00000
    235       2.4175      0.00000
    236       2.4239      0.00000
    237       2.5142      0.00000
    238       2.6423      0.00000
    239       2.9046      0.00000
    240       2.9220      0.00000
    241       2.9567      0.00000
    242       2.9751      0.00000
    243       3.0106      0.00000
    244       3.0438      0.00000
    245       3.0934      0.00000
    246       3.1182      0.00000
    247       3.1375      0.00000
    248       3.1609      0.00000
    249       3.1713      0.00000
    250       3.3212      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6535      1.00000
      2     -26.5743      1.00000
      3     -26.5736      1.00000
      4     -26.3503      1.00000
      5     -26.2820      1.00000
      6     -26.2181      1.00000
      7     -26.1406      1.00000
      8     -26.0779      1.00000
      9     -26.0277      1.00000
     10     -25.7762      1.00000
     11     -25.6964      1.00000
     12     -25.6957      1.00000
     13     -21.0914      1.00000
     14     -21.0762      1.00000
     15     -20.9903      1.00000
     16     -20.9170      1.00000
     17     -20.9025      1.00000
     18     -20.8352      1.00000
     19     -20.6142      1.00000
     20     -20.5459      1.00000
     21     -20.5359      1.00000
     22     -20.0186      1.00000
     23     -19.9631      1.00000
     24     -19.9435      1.00000
     25     -19.4565      1.00000
     26     -18.4838      1.00000
     27     -18.4274      1.00000
     28     -18.3943      1.00000
     29     -18.0778      1.00000
     30     -18.0110      1.00000
     31     -17.9925      1.00000
     32     -17.7801      1.00000
     33     -17.6862      1.00000
     34     -17.6734      1.00000
     35     -17.6561      1.00000
     36     -17.5975      1.00000
     37     -17.5659      1.00000
     38     -17.4289      1.00000
     39     -17.3644      1.00000
     40     -17.3453      1.00000
     41     -17.0876      1.00000
     42     -17.0272      1.00000
     43     -17.0181      1.00000
     44     -15.2773      1.00000
     45     -15.2459      1.00000
     46     -15.2178      1.00000
     47     -15.1688      1.00000
     48     -15.1455      1.00000
     49     -15.1425      1.00000
     50     -14.9462      1.00000
     51     -14.8756      1.00000
     52     -14.8676      1.00000
     53     -13.8241      1.00000
     54     -13.8000      1.00000
     55     -13.6926      1.00000
     56     -13.5801      1.00000
     57     -13.5058      1.00000
     58     -13.4990      1.00000
     59     -13.3088      1.00000
     60     -13.2935      1.00000
     61     -13.2332      1.00000
     62     -12.7953      1.00000
     63     -12.7741      1.00000
     64     -12.6717      1.00000
     65     -12.5287      1.00000
     66     -12.4835      1.00000
     67     -12.4616      1.00000
     68     -12.0551      1.00000
     69     -11.8581      1.00000
     70     -11.7971      1.00000
     71     -11.1635      1.00000
     72     -10.8831      1.00000
     73     -10.8474      1.00000
     74     -10.7152      1.00000
     75     -10.6008      1.00000
     76     -10.5515      1.00000
     77     -10.5018      1.00000
     78     -10.4321      1.00000
     79     -10.4029      1.00000
     80     -10.3085      1.00000
     81     -10.2813      1.00000
     82     -10.2641      1.00000
     83     -10.2325      1.00000
     84     -10.2013      1.00000
     85     -10.1395      1.00000
     86     -10.0773      1.00000
     87     -10.0454      1.00000
     88      -9.8651      1.00000
     89      -9.6762      1.00000
     90      -9.5825      1.00000
     91      -9.5771      1.00000
     92      -9.5573      1.00000
     93      -9.5003      1.00000
     94      -9.4765      1.00000
     95      -9.4627      1.00000
     96      -9.3486      1.00000
     97      -9.3103      1.00000
     98      -9.0242      1.00000
     99      -8.9676      1.00000
    100      -8.9354      1.00000
    101      -8.7683      1.00000
    102      -8.7130      1.00000
    103      -8.6320      1.00000
    104      -8.6307      1.00000
    105      -8.5966      1.00000
    106      -8.5761      1.00000
    107      -8.5447      1.00000
    108      -8.4966      1.00000
    109      -8.4815      1.00000
    110      -8.3942      1.00000
    111      -8.2429      1.00000
    112      -8.1573      1.00000
    113      -8.0962      1.00000
    114      -7.9245      1.00000
    115      -7.8679      1.00000
    116      -7.8401      1.00000
    117      -7.7889      1.00000
    118      -7.7574      1.00000
    119      -7.7342      1.00000
    120      -7.6450      1.00000
    121      -7.4161      1.00000
    122      -7.3738      1.00000
    123      -7.2308      1.00000
    124      -7.1912      1.00000
    125      -7.1055      1.00000
    126      -7.0614      1.00000
    127      -7.0363      1.00000
    128      -7.0221      1.00000
    129      -6.9887      1.00000
    130      -6.9308      1.00000
    131      -6.9003      1.00000
    132      -6.8812      1.00000
    133      -6.8173      1.00000
    134      -6.8031      1.00000
    135      -6.7758      1.00000
    136      -6.7365      1.00000
    137      -6.6942      1.00000
    138      -6.6430      1.00000
    139      -6.6156      1.00000
    140      -6.6063      1.00000
    141      -6.5669      1.00000
    142      -6.5473      1.00000
    143      -6.4703      1.00000
    144      -6.4065      1.00000
    145      -6.3322      1.00000
    146      -6.3084      1.00000
    147      -6.2346      1.00000
    148      -6.1699      1.00000
    149      -6.0289      1.00000
    150      -6.0203      1.00000
    151      -6.0013      1.00000
    152      -5.9341      1.00000
    153      -5.8866      1.00000
    154      -5.8601      1.00000
    155      -5.6154      1.00000
    156      -5.6006      1.00000
    157      -5.5211      1.00000
    158      -5.4352      1.00000
    159      -5.3784      1.00000
    160      -5.2954      1.00000
    161      -5.2713      1.00000
    162      -5.2280      1.00000
    163      -5.0866      1.00000
    164      -4.9929      1.00000
    165      -4.8377      1.00000
    166      -4.8141      1.00000
    167      -4.7508      1.00000
    168      -4.5840      1.00000
    169      -4.5571      1.00000
    170      -4.4982      1.00000
    171      -4.4659      1.00000
    172      -4.4199      1.00000
    173      -4.3243      1.00000
    174      -4.3157      1.00000
    175      -4.2410      1.00000
    176      -4.1778      1.00000
    177      -4.1705      1.00000
    178      -4.1387      1.00000
    179      -4.0521      1.00000
    180      -4.0061      1.00000
    181      -3.9646      1.00000
    182      -3.9409      1.00000
    183      -3.8468      1.00000
    184      -3.7479      1.00000
    185      -3.7276      1.00000
    186      -3.5819      1.00000
    187      -3.4822      1.00000
    188      -3.4500      1.00000
    189      -3.2549      1.00000
    190      -2.9325      0.00000
    191      -2.8546      0.00000
    192      -2.7724      0.00000
    193      -2.7155      0.00000
    194      -2.6490      0.00000
    195      -2.6249      0.00000
    196      -2.4141      0.00000
    197      -2.1674      0.00000
    198      -1.9930      0.00000
    199      -1.9877      0.00000
    200      -1.9366      0.00000
    201      -1.9041      0.00000
    202      -1.8635      0.00000
    203      -0.8533      0.00000
    204      -0.7320      0.00000
    205      -0.6891      0.00000
    206      -0.6537      0.00000
    207      -0.5803      0.00000
    208      -0.5488      0.00000
    209       0.4356      0.00000
    210       0.4913      0.00000
    211       0.5122      0.00000
    212       0.7258      0.00000
    213       0.8008      0.00000
    214       0.8459      0.00000
    215       0.8962      0.00000
    216       0.9464      0.00000
    217       0.9921      0.00000
    218       1.1331      0.00000
    219       1.2914      0.00000
    220       1.3404      0.00000
    221       1.4906      0.00000
    222       1.6204      0.00000
    223       1.6663      0.00000
    224       1.7074      0.00000
    225       1.7257      0.00000
    226       1.7853      0.00000
    227       1.8270      0.00000
    228       1.8912      0.00000
    229       2.0077      0.00000
    230       2.2124      0.00000
    231       2.2574      0.00000
    232       2.2770      0.00000
    233       2.3212      0.00000
    234       2.3458      0.00000
    235       2.4219      0.00000
    236       2.5027      0.00000
    237       2.5361      0.00000
    238       2.5635      0.00000
    239       2.6055      0.00000
    240       2.7554      0.00000
    241       2.8036      0.00000
    242       2.9120      0.00000
    243       2.9685      0.00000
    244       2.9852      0.00000
    245       3.0425      0.00000
    246       3.0575      0.00000
    247       3.1531      0.00000
    248       3.2214      0.00000
    249       3.2893      0.00000
    250       3.4012      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6535      1.00000
      2     -26.5743      1.00000
      3     -26.5736      1.00000
      4     -26.3207      1.00000
      5     -26.3182      1.00000
      6     -26.2117      1.00000
      7     -26.1186      1.00000
      8     -26.1060      1.00000
      9     -26.0216      1.00000
     10     -25.7763      1.00000
     11     -25.6965      1.00000
     12     -25.6958      1.00000
     13     -21.0686      1.00000
     14     -21.0619      1.00000
     15     -21.0336      1.00000
     16     -20.9024      1.00000
     17     -20.8829      1.00000
     18     -20.8755      1.00000
     19     -20.6131      1.00000
     20     -20.5450      1.00000
     21     -20.5360      1.00000
     22     -20.0151      1.00000
     23     -19.9637      1.00000
     24     -19.9429      1.00000
     25     -19.4548      1.00000
     26     -18.4718      1.00000
     27     -18.4388      1.00000
     28     -18.3865      1.00000
     29     -18.0824      1.00000
     30     -18.0190      1.00000
     31     -17.9951      1.00000
     32     -17.7606      1.00000
     33     -17.6856      1.00000
     34     -17.6582      1.00000
     35     -17.6315      1.00000
     36     -17.6242      1.00000
     37     -17.5634      1.00000
     38     -17.4251      1.00000
     39     -17.3738      1.00000
     40     -17.3666      1.00000
     41     -17.0749      1.00000
     42     -17.0249      1.00000
     43     -17.0003      1.00000
     44     -15.2744      1.00000
     45     -15.2590      1.00000
     46     -15.2090      1.00000
     47     -15.1624      1.00000
     48     -15.1436      1.00000
     49     -15.1379      1.00000
     50     -14.9478      1.00000
     51     -14.8782      1.00000
     52     -14.8667      1.00000
     53     -13.8085      1.00000
     54     -13.7843      1.00000
     55     -13.7266      1.00000
     56     -13.6005      1.00000
     57     -13.5287      1.00000
     58     -13.5100      1.00000
     59     -13.3390      1.00000
     60     -13.3257      1.00000
     61     -13.2278      1.00000
     62     -12.7723      1.00000
     63     -12.7710      1.00000
     64     -12.6988      1.00000
     65     -12.5318      1.00000
     66     -12.5164      1.00000
     67     -12.4450      1.00000
     68     -11.9642      1.00000
     69     -11.9593      1.00000
     70     -11.8255      1.00000
     71     -11.0366      1.00000
     72     -10.9805      1.00000
     73     -10.8247      1.00000
     74     -10.7629      1.00000
     75     -10.6025      1.00000
     76     -10.4875      1.00000
     77     -10.4664      1.00000
     78     -10.4006      1.00000
     79     -10.3685      1.00000
     80     -10.3626      1.00000
     81     -10.3119      1.00000
     82     -10.2821      1.00000
     83     -10.2407      1.00000
     84     -10.2095      1.00000
     85     -10.1738      1.00000
     86     -10.0478      1.00000
     87      -9.9782      1.00000
     88      -9.9277      1.00000
     89      -9.6681      1.00000
     90      -9.5762      1.00000
     91      -9.5732      1.00000
     92      -9.5443      1.00000
     93      -9.4836      1.00000
     94      -9.4619      1.00000
     95      -9.4348      1.00000
     96      -9.4054      1.00000
     97      -9.3293      1.00000
     98      -9.0204      1.00000
     99      -8.9660      1.00000
    100      -8.9370      1.00000
    101      -8.7129      1.00000
    102      -8.6410      1.00000
    103      -8.6304      1.00000
    104      -8.6282      1.00000
    105      -8.5765      1.00000
    106      -8.5523      1.00000
    107      -8.4865      1.00000
    108      -8.4854      1.00000
    109      -8.4222      1.00000
    110      -8.3558      1.00000
    111      -8.2886      1.00000
    112      -8.1339      1.00000
    113      -8.0341      1.00000
    114      -7.8944      1.00000
    115      -7.8440      1.00000
    116      -7.7897      1.00000
    117      -7.7881      1.00000
    118      -7.7493      1.00000
    119      -7.6756      1.00000
    120      -7.6314      1.00000
    121      -7.6281      1.00000
    122      -7.3329      1.00000
    123      -7.2874      1.00000
    124      -7.2048      1.00000
    125      -7.1267      1.00000
    126      -7.1059      1.00000
    127      -7.0511      1.00000
    128      -7.0393      1.00000
    129      -6.9968      1.00000
    130      -6.9654      1.00000
    131      -6.9382      1.00000
    132      -6.9158      1.00000
    133      -6.9010      1.00000
    134      -6.8199      1.00000
    135      -6.8084      1.00000
    136      -6.7382      1.00000
    137      -6.7249      1.00000
    138      -6.6549      1.00000
    139      -6.6445      1.00000
    140      -6.6219      1.00000
    141      -6.6215      1.00000
    142      -6.4888      1.00000
    143      -6.4269      1.00000
    144      -6.4218      1.00000
    145      -6.4014      1.00000
    146      -6.3275      1.00000
    147      -6.2324      1.00000
    148      -6.1849      1.00000
    149      -5.9994      1.00000
    150      -5.9903      1.00000
    151      -5.9484      1.00000
    152      -5.9449      1.00000
    153      -5.9253      1.00000
    154      -5.7164      1.00000
    155      -5.6352      1.00000
    156      -5.4888      1.00000
    157      -5.4695      1.00000
    158      -5.4256      1.00000
    159      -5.3377      1.00000
    160      -5.2913      1.00000
    161      -5.2813      1.00000
    162      -5.2331      1.00000
    163      -5.1478      1.00000
    164      -5.0203      1.00000
    165      -4.8263      1.00000
    166      -4.8137      1.00000
    167      -4.7403      1.00000
    168      -4.5327      1.00000
    169      -4.4999      1.00000
    170      -4.4771      1.00000
    171      -4.4611      1.00000
    172      -4.3991      1.00000
    173      -4.3760      1.00000
    174      -4.3025      1.00000
    175      -4.2742      1.00000
    176      -4.2152      1.00000
    177      -4.1532      1.00000
    178      -4.1106      1.00000
    179      -4.0499      1.00000
    180      -4.0463      1.00000
    181      -4.0349      1.00000
    182      -3.9965      1.00000
    183      -3.8043      1.00000
    184      -3.7806      1.00000
    185      -3.7568      1.00000
    186      -3.5823      1.00000
    187      -3.4813      1.00000
    188      -3.4558      1.00000
    189      -3.2526      1.00000
    190      -2.9353      0.00000
    191      -2.8184      0.00000
    192      -2.8174      0.00000
    193      -2.7145      0.00000
    194      -2.6434      0.00000
    195      -2.5196      0.00000
    196      -2.5156      0.00000
    197      -2.2470      0.00000
    198      -2.0475      0.00000
    199      -1.9562      0.00000
    200      -1.8969      0.00000
    201      -1.8933      0.00000
    202      -1.8892      0.00000
    203      -0.8137      0.00000
    204      -0.7390      0.00000
    205      -0.6832      0.00000
    206      -0.6206      0.00000
    207      -0.5835      0.00000
    208      -0.5533      0.00000
    209       0.4322      0.00000
    210       0.4809      0.00000
    211       0.5014      0.00000
    212       0.6785      0.00000
    213       0.7392      0.00000
    214       0.7958      0.00000
    215       0.8553      0.00000
    216       0.9472      0.00000
    217       1.0003      0.00000
    218       1.3537      0.00000
    219       1.4183      0.00000
    220       1.4766      0.00000
    221       1.5679      0.00000
    222       1.6233      0.00000
    223       1.6759      0.00000
    224       1.6916      0.00000
    225       1.7211      0.00000
    226       1.7313      0.00000
    227       1.9351      0.00000
    228       2.0110      0.00000
    229       2.0746      0.00000
    230       2.1234      0.00000
    231       2.1557      0.00000
    232       2.2326      0.00000
    233       2.2560      0.00000
    234       2.2736      0.00000
    235       2.3460      0.00000
    236       2.4748      0.00000
    237       2.6071      0.00000
    238       2.6153      0.00000
    239       2.6413      0.00000
    240       2.6701      0.00000
    241       2.7626      0.00000
    242       2.8468      0.00000
    243       2.8726      0.00000
    244       2.8766      0.00000
    245       2.9238      0.00000
    246       2.9967      0.00000
    247       3.0423      0.00000
    248       3.0565      0.00000
    249       3.0714      0.00000
    250       3.1405      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
-10.021  -0.027   0.076   0.208  -0.070 -10.299  -0.026   0.072
 -0.027 -10.360   0.079   0.063   0.338  -0.026 -10.624   0.076
  0.076   0.079  -9.954  -0.110  -0.089   0.072   0.076 -10.235
  0.208   0.063  -0.110 -10.261   0.133   0.199   0.060  -0.105
 -0.070   0.338  -0.089   0.133 -10.192  -0.067   0.324  -0.085
-10.299  -0.026   0.072   0.199  -0.067 -10.522  -0.025   0.069
 -0.026 -10.624   0.076   0.060   0.324  -0.025 -10.833   0.072
  0.072   0.076 -10.235  -0.105  -0.085   0.069   0.072 -10.461
  0.199   0.060  -0.105 -10.528   0.127   0.190   0.058  -0.101
 -0.067   0.324  -0.085   0.127 -10.463  -0.064   0.310  -0.082
  0.006   0.005   0.004  -0.010  -0.012   0.006   0.005   0.003
  0.011   0.008   0.006  -0.018  -0.021   0.010   0.008   0.006
 -0.000   0.003   0.003   0.000   0.003  -0.000   0.003   0.003
  0.000  -0.004  -0.007  -0.000  -0.004   0.000  -0.004  -0.006
 -0.007   0.000   0.000  -0.004  -0.000  -0.006   0.000   0.000
 -0.000   0.008   0.002   0.000  -0.003  -0.000   0.008   0.001
  0.000  -0.000  -0.006   0.000  -0.006   0.000  -0.000  -0.006
 -0.006   0.000   0.000  -0.003   0.000  -0.005   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -8.942   0.031  -0.041  -0.192   0.049  -9.273   0.030  -0.040
  0.031  -8.836  -0.081  -0.047  -0.164   0.030  -9.170  -0.078
 -0.041  -0.081  -9.019   0.082  -0.042  -0.040  -0.078  -9.347
 -0.192  -0.047   0.082  -8.719  -0.077  -0.186  -0.046   0.079
  0.049  -0.164  -0.042  -0.077  -8.834   0.047  -0.159  -0.040
 -9.273   0.030  -0.040  -0.186   0.047  -9.546   0.028  -0.038
  0.030  -9.170  -0.078  -0.046  -0.159   0.028  -9.446  -0.075
 -0.040  -0.078  -9.347   0.079  -0.040  -0.038  -0.075  -9.618
 -0.186  -0.046   0.079  -9.057  -0.075  -0.179  -0.044   0.076
  0.047  -0.159  -0.040  -0.075  -9.168   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   0.011  -0.001   0.026   0.001  -0.018   0.010
 -0.001  -0.022  -0.010  -0.001   0.005  -0.000  -0.021  -0.009
 -0.014  -0.001  -0.001  -0.008  -0.001  -0.014  -0.000  -0.001
  0.001  -0.023   0.012  -0.001   0.029   0.001  -0.021   0.011
 -0.001  -0.025  -0.010  -0.001   0.007  -0.001  -0.024  -0.010
 -0.016  -0.001  -0.001  -0.009  -0.001  -0.016  -0.001  -0.001
 total augmentation occupancy for first ion, spin component:           1
  4.772   0.004  -0.379  -1.385   0.521  -2.502  -0.043   0.507   1.809  -0.653  -0.263   0.016   0.069  -0.020   0.135  -0.005
  0.004   5.165  -0.193  -0.073  -0.965  -0.045  -3.391   0.358   0.169   1.548   0.003   0.048  -0.542  -0.275  -0.036   0.043
 -0.379  -0.193   4.216   0.566  -0.061   0.507   0.367  -1.782  -0.756   0.009   0.119  -0.022   0.025   0.067  -0.053   0.004
 -1.385  -0.073   0.566   6.366  -0.960   1.809   0.166  -0.756  -4.587   1.204   0.454  -0.028  -0.057  -0.069   0.084   0.001
  0.521  -0.965  -0.061  -0.960   5.286  -0.651   1.533   0.019   1.202  -3.352  -0.199  -0.018   0.516   0.331  -0.037  -0.025
 -2.502  -0.045   0.507   1.809  -0.651   2.088   0.056  -0.560  -1.988   0.713   0.269  -0.036  -0.066   0.016  -0.098   0.006
 -0.043  -3.391   0.367   0.166   1.533   0.056   3.176  -0.434  -0.198  -1.792  -0.026  -0.029   0.599   0.326   0.032  -0.071
  0.507   0.358  -1.782  -0.756   0.019  -0.560  -0.434   1.286   0.835  -0.003  -0.119   0.025  -0.054  -0.058   0.047   0.007
  1.809   0.169  -0.756  -4.587   1.202  -1.988  -0.198   0.835   4.381  -1.315  -0.465   0.062   0.058   0.067  -0.064  -0.002
 -0.653   1.548   0.009   1.204  -3.352   0.713  -1.792  -0.003  -1.315   3.086   0.226  -0.008  -0.568  -0.346   0.035   0.061
 -0.263   0.003   0.119   0.454  -0.199   0.269  -0.026  -0.119  -0.465   0.226   2.036  -0.368   0.217   0.123   0.002  -0.049
  0.016   0.048  -0.022  -0.028  -0.018  -0.036  -0.029   0.025   0.062  -0.008  -0.368   0.082  -0.050  -0.029  -0.000   0.010
  0.069  -0.542   0.025  -0.057   0.516  -0.066   0.599  -0.054   0.058  -0.568   0.217  -0.050   0.284  -0.018   0.029  -0.041
 -0.020  -0.275   0.067  -0.069   0.331   0.016   0.326  -0.058   0.067  -0.346   0.123  -0.029  -0.018   0.304  -0.050   0.003
  0.135  -0.036  -0.053   0.084  -0.037  -0.098   0.032   0.047  -0.064   0.035   0.002  -0.000   0.029  -0.050   0.355  -0.005
 -0.005   0.043   0.004   0.001  -0.025   0.006  -0.071   0.007  -0.002   0.061  -0.049   0.010  -0.041   0.003  -0.005   0.009
  0.005   0.009  -0.021   0.004  -0.028  -0.005  -0.036   0.011  -0.006   0.040  -0.028   0.006   0.003  -0.044   0.009   0.000
 -0.023   0.004   0.006  -0.014   0.004   0.012  -0.005  -0.007   0.008  -0.005  -0.000   0.000  -0.005   0.009  -0.054   0.001
 total augmentation occupancy for first ion, spin component:           2
  1.751   0.245  -0.571  -2.055   0.642  -1.110  -0.150   0.366   1.333  -0.424  -0.043  -0.027   0.031   0.017   0.003   0.003
  0.245   3.005  -0.615  -0.462  -1.694  -0.148  -1.743   0.363   0.279   0.947   0.033   0.038  -0.215  -0.123   0.001  -0.026
 -0.571  -0.615   1.011   0.949   0.067   0.366   0.354  -0.621  -0.612  -0.011   0.014   0.007   0.032   0.021   0.001   0.005
 -2.055  -0.462   0.949   4.125  -1.130   1.334   0.281  -0.611  -2.650   0.744   0.075   0.046  -0.052  -0.031   0.005  -0.003
  0.642  -1.694   0.067  -1.130   2.489  -0.427   0.964  -0.021   0.748  -1.472  -0.062  -0.055   0.191   0.112  -0.001   0.026
 -1.110  -0.148   0.366   1.334  -0.427   0.627   0.094  -0.236  -0.869   0.283   0.029   0.021  -0.023  -0.012  -0.005  -0.002
 -0.150  -1.743   0.354   0.281   0.964   0.094   0.934  -0.208  -0.173  -0.541  -0.016  -0.023   0.123   0.068  -0.000   0.018
  0.366   0.363  -0.621  -0.611  -0.021  -0.236  -0.208   0.302   0.398  -0.002  -0.010  -0.005  -0.016  -0.013  -0.000  -0.003
  1.333   0.279  -0.612  -2.650   0.748  -0.869  -0.173   0.398   1.630  -0.493  -0.050  -0.036   0.037   0.023  -0.005   0.002
 -0.424   0.947  -0.011   0.744  -1.472   0.283  -0.541  -0.002  -0.493   0.793   0.037   0.035  -0.110  -0.066   0.001  -0.018
 -0.043   0.033   0.014   0.075  -0.062   0.029  -0.016  -0.010  -0.050   0.037  -0.149   0.063  -0.024  -0.014  -0.000   0.004
 -0.027   0.038   0.007   0.046  -0.055   0.021  -0.023  -0.005  -0.036   0.035   0.063  -0.014   0.003   0.001   0.000  -0.002
  0.031  -0.215   0.032  -0.052   0.191  -0.023   0.123  -0.016   0.037  -0.110  -0.024   0.003   0.017   0.016  -0.001   0.005
  0.017  -0.123   0.021  -0.031   0.112  -0.012   0.068  -0.013   0.023  -0.066  -0.014   0.001   0.016  -0.002   0.001  -0.000
  0.003   0.001   0.001   0.005  -0.001  -0.005  -0.000  -0.000  -0.005   0.001  -0.000   0.000  -0.001   0.001  -0.010   0.000
  0.003  -0.026   0.005  -0.003   0.026  -0.002   0.018  -0.003   0.002  -0.018   0.004  -0.002   0.005  -0.000   0.000  -0.000
 -0.000  -0.018  -0.001  -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   0.000   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        0.378   0.468   8.206   9.051
  2        0.385   0.484   8.209   9.077
  3        0.378   0.469   8.206   9.053
  4        0.444   0.639   8.189   9.272
  5        0.378   0.468   8.206   9.052
  6        0.385   0.484   8.209   9.078
  7        0.632   0.048   0.000   0.680
  8        0.631   0.048   0.000   0.679
  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   0.681
 12        0.632   0.048   0.000   0.680
 13        0.632   0.048   0.000   0.680
 14        0.631   0.048   0.000   0.679
 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   0.681
 18        0.632   0.048   0.000   0.680
 19        0.865   1.793   0.000   2.658
 20        0.862   1.787   0.000   2.650
 21        0.865   1.795   0.000   2.660
 22        0.865   1.793   0.000   2.658
 23        0.865   1.794   0.000   2.660
 24        0.865   1.792   0.000   2.657
 25        0.865   1.793   0.000   2.658
 26        0.862   1.787   0.000   2.650
 27        0.865   1.795   0.000   2.660
 28        0.865   1.793   0.000   2.658
 29        0.865   1.794   0.000   2.659
 30        0.865   1.792   0.000   2.657
 31        0.862   1.797   0.000   2.659
 32        0.862   1.794   0.000   2.657
 33        0.863   1.797   0.000   2.659
 34        0.862   1.797   0.000   2.660
 35        0.863   1.799   0.000   2.662
 36        0.863   1.800   0.000   2.663
 37        0.862   1.797   0.000   2.659
 38        0.862   1.794   0.000   2.656
 39        0.862   1.797   0.000   2.660
 40        0.863   1.797   0.000   2.659
 41        0.863   1.798   0.000   2.662
 42        0.863   1.800   0.000   2.663
 43        0.851   1.738   0.000   2.589
 44        0.851   1.736   0.000   2.587
 45        0.851   1.738   0.000   2.589
 46        0.851   1.737   0.000   2.588
 47        0.851   1.738   0.000   2.590
 48        0.852   1.739   0.000   2.591
 49        0.851   1.738   0.000   2.589
 50        0.851   1.736   0.000   2.587
 51        0.851   1.737   0.000   2.588
 52        0.851   1.738   0.000   2.589
 53        0.851   1.738   0.000   2.590
 54        0.852   1.739   0.000   2.591
 55        1.251   2.583   0.000   3.835
 56        1.249   2.593   0.000   3.842
 57        1.251   2.582   0.000   3.834
 58        1.246   2.584   0.000   3.830
 59        1.251   2.583   0.000   3.835
 60        1.249   2.593   0.000   3.842
 61        1.245   2.611   0.000   3.856
 62        1.241   2.612   0.000   3.853
 63        1.244   2.614   0.000   3.858
 64        1.245   2.610   0.000   3.855
 65        1.245   2.612   0.000   3.857
 66        1.246   2.611   0.000   3.857
 67        1.245   2.611   0.000   3.856
 68        1.241   2.612   0.000   3.853
 69        1.245   2.610   0.000   3.855
 70        1.244   2.614   0.000   3.858
 71        1.245   2.612   0.000   3.857
 72        1.246   2.611   0.000   3.857
 73        1.599   3.520   0.000   5.118
 74        1.599   3.520   0.000   5.119
 75        1.599   3.520   0.000   5.118
 76        1.603   3.502   0.000   5.104
 77        1.599   3.520   0.000   5.119
 78        1.603   3.502   0.000   5.104
 79        1.560   3.584   0.000   5.144
 80        1.560   3.584   0.000   5.144
 81        1.560   3.584   0.000   5.144
 82        1.560   3.584   0.000   5.144
 83        1.560   3.584   0.000   5.144
 84        1.560   3.584   0.000   5.144
 85        1.602   3.188   0.000   4.790
------------------------------------------------
tot       83.865 160.149  49.224 293.238
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.024   1.425   1.454
  2        0.004   0.023   1.420   1.448
  3        0.005   0.024   1.425   1.454
  4        0.004  -0.001   0.771   0.774
  5        0.005   0.024   1.425   1.454
  6        0.004   0.023   1.420   1.448
  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        0.003   0.007   0.000   0.010
 20        0.002   0.004   0.000   0.005
 21        0.002   0.004   0.000   0.006
 22        0.003   0.007   0.000   0.010
 23        0.003   0.007   0.000   0.010
 24        0.002   0.006   0.000   0.008
 25        0.003   0.007   0.000   0.010
 26        0.002   0.004   0.000   0.005
 27        0.002   0.004   0.000   0.006
 28        0.003   0.007   0.000   0.010
 29        0.003   0.007   0.000   0.010
 30        0.002   0.006   0.000   0.008
 31        0.001   0.003   0.000   0.004
 32        0.001   0.003   0.000   0.004
 33        0.001   0.003   0.000   0.004
 34        0.000   0.003   0.000   0.003
 35        0.001   0.003   0.000   0.004
 36        0.001   0.004   0.000   0.005
 37        0.001   0.003   0.000   0.004
 38        0.001   0.003   0.000   0.004
 39        0.000   0.003   0.000   0.003
 40        0.001   0.003   0.000   0.004
 41        0.001   0.003   0.000   0.004
 42        0.001   0.004   0.000   0.005
 43        0.000  -0.001   0.000  -0.001
 44        0.000  -0.001   0.000  -0.001
 45        0.000  -0.001   0.000  -0.001
 46        0.000   0.000   0.000   0.000
 47        0.000  -0.001   0.000  -0.001
 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   0.000   0.000   0.000
 52        0.000  -0.001   0.000  -0.001
 53        0.000  -0.001   0.000  -0.001
 54        0.000  -0.001   0.000  -0.001
 55        0.024   0.067   0.000   0.091
 56        0.024   0.068   0.000   0.092
 57        0.024   0.067   0.000   0.090
 58       -0.003  -0.010   0.000  -0.013
 59        0.024   0.067   0.000   0.091
 60        0.024   0.068   0.000   0.092
 61        0.014   0.041   0.000   0.055
 62        0.008   0.023   0.000   0.031
 63        0.012   0.043   0.000   0.056
 64        0.014   0.041   0.000   0.054
 65        0.014   0.041   0.000   0.055
 66        0.014   0.037   0.000   0.051
 67        0.014   0.041   0.000   0.055
 68        0.008   0.023   0.000   0.031
 69        0.014   0.041   0.000   0.054
 70        0.012   0.043   0.000   0.056
 71        0.014   0.042   0.000   0.055
 72        0.014   0.037   0.000   0.051
 73        0.008   0.168   0.000   0.176
 74        0.008   0.164   0.000   0.172
 75        0.008   0.169   0.000   0.177
 76        0.010   0.222   0.000   0.231
 77        0.008   0.169   0.000   0.177
 78        0.010   0.221   0.000   0.231
 79        0.000  -0.001   0.000  -0.001
 80        0.000  -0.001   0.000  -0.001
 81        0.000  -0.000   0.000  -0.000
 82        0.000  -0.000   0.000  -0.000
 83        0.000  -0.001   0.000  -0.001
 84        0.000  -0.001   0.000  -0.001
 85        0.008   0.631   0.000   0.639
------------------------------------------------
tot        0.396   2.737   7.887  11.020
 
    FORLOC:  cpu time    0.0630: real time    0.0630
    FORNL :  cpu time    9.0103: real time    9.0143
    STRESS:  cpu time   11.4215: real time   11.4308
    FORCOR:  cpu time    0.6008: real time    0.6025
    OFIELD:  cpu time    0.0018: real time    0.0039

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

         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)   -6.27025

 E6    (eV) :    -4.2428
 E8    (eV) :    -2.0275
 % E8        : 32.33
    FORVDW:  cpu time    0.3583: real time    0.5428

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   201.83671   201.83671   201.83671
  Ewald   52971.00291 -3642.77037 -3087.41499   116.55197   400.15988   203.46675
  Hartree 57470.92266  3855.84916  4476.65417   100.29832   465.03262   174.62227
  E(xc)   -1654.55244 -1660.82345 -1661.07163     0.08963    -0.23976     0.15683
  Local  ************ -5886.63008 -7068.99035  -220.37338  -871.15917  -384.05689
  n-local  -114.07692   -95.52416   -98.84409    -0.77085    -2.91480    -1.32104
  augment  1004.60989   992.18035   995.87228     0.22148     3.23375     0.37221
  Kinetic  6161.38895  6234.48779  6240.33520     3.24999     5.68258     5.45923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.56307    -2.52241    -2.52612    -0.01158    -0.00199    -0.01965
  -------------------------------------------------------------------------------------
  Total      -1.16343    -3.91646    -4.14881    -0.74442    -0.20689    -1.32030
  in kB      -0.53428    -1.79856    -1.90526    -0.34186    -0.09501    -0.60632
  external pressure =       -1.41 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
 -----------------------------------------------------------------------------------------------
   0.804E+00 0.540E+03 0.306E+03   -.767E+00 -.536E+03 -.304E+03   -.404E-01 -.386E+01 -.216E+01
   0.227E+02 -.586E+03 -.305E+03   -.224E+02 0.583E+03 0.303E+03   -.306E+00 0.385E+01 0.194E+01
   0.592E-01 -.534E+03 0.310E+03   -.564E-01 0.531E+03 -.308E+03   -.360E-02 0.376E+01 -.218E+01
   -.172E+00 0.331E+03 -.192E+03   0.171E+00 -.333E+03 0.193E+03   0.235E-02 0.165E+01 -.959E+00
   -.593E+00 0.274E+01 -.620E+03   0.561E+00 -.271E+01 0.616E+03   0.337E-01 -.347E-01 0.443E+01
   -.228E+02 -.273E+02 0.659E+03   0.225E+02 0.271E+02 -.655E+03   0.312E+00 0.231E+00 -.430E+01
   0.642E+02 -.642E+02 0.365E+02   -.696E+02 0.656E+02 -.385E+02   0.541E+01 -.128E+01 0.198E+01
   -.629E+02 0.719E+02 -.290E+02   0.683E+02 -.732E+02 0.312E+02   -.539E+01 0.136E+01 -.217E+01
   0.641E+02 0.852E+00 -.742E+02   -.695E+02 0.246E+00 0.764E+02   0.540E+01 -.111E+01 -.212E+01
   -.638E+02 -.377E+01 0.768E+02   0.692E+02 0.268E+01 -.790E+02   -.540E+01 0.110E+01 0.213E+01
   0.642E+02 0.632E+02 0.366E+02   -.696E+02 -.656E+02 -.368E+02   0.542E+01 0.237E+01 0.120E+00
   -.630E+02 -.657E+02 -.420E+02   0.684E+02 0.681E+02 0.421E+02   -.541E+01 -.237E+01 -.110E+00
   -.642E+02 -.637E+02 0.374E+02   0.696E+02 0.660E+02 -.376E+02   -.541E+01 -.236E+01 0.126E+00
   0.629E+02 0.610E+02 -.478E+02   -.683E+02 -.635E+02 0.479E+02   0.538E+01 0.256E+01 -.103E+00
   -.642E+02 0.647E+02 0.362E+02   0.696E+02 -.661E+02 -.382E+02   -.540E+01 0.129E+01 0.202E+01
   0.638E+02 -.685E+02 -.349E+02   -.692E+02 0.698E+02 0.370E+02   0.540E+01 -.131E+01 -.201E+01
   -.643E+02 -.384E+00 -.727E+02   0.697E+02 -.692E+00 0.748E+02   -.542E+01 0.107E+01 -.211E+01
   0.631E+02 0.378E+01 0.776E+02   -.685E+02 -.270E+01 -.797E+02   0.541E+01 -.108E+01 0.211E+01
   0.624E+02 -.234E+03 -.458E+02   -.618E+02 0.237E+03 0.482E+02   -.580E+00 -.321E+01 -.241E+01
   -.478E+02 0.241E+03 0.752E+02   0.471E+02 -.245E+03 -.776E+02   0.675E+00 0.396E+01 0.240E+01
   -.612E+02 -.174E+03 0.189E+03   0.606E+02 0.178E+03 -.191E+03   0.592E+00 -.380E+01 0.162E+01
   0.622E+02 0.160E+03 -.180E+03   -.616E+02 -.163E+03 0.181E+03   -.591E+00 0.365E+01 -.156E+01
   0.616E+02 0.744E+02 0.225E+03   -.610E+02 -.739E+02 -.229E+03   -.590E+00 -.474E+00 0.399E+01
   -.655E+02 -.828E+02 -.239E+03   0.650E+02 0.822E+02 0.243E+03   0.506E+00 0.621E+00 -.413E+01
   -.627E+02 -.761E+02 0.225E+03   0.620E+02 0.756E+02 -.229E+03   0.585E+00 0.480E+00 0.399E+01
   0.480E+02 0.542E+02 -.246E+03   -.473E+02 -.541E+02 0.251E+03   -.682E+00 -.102E+00 -.463E+01
   0.614E+02 -.251E+03 0.568E+02   -.608E+02 0.254E+03 -.593E+02   -.593E+00 -.330E+01 0.249E+01
   -.623E+02 0.235E+03 -.490E+02   0.617E+02 -.239E+03 0.514E+02   0.593E+00 0.317E+01 -.239E+01
   -.619E+02 -.158E+03 -.176E+03   0.613E+02 0.162E+03 0.177E+03   0.599E+00 -.369E+01 -.159E+01
   0.659E+02 0.166E+03 0.190E+03   -.653E+02 -.170E+03 -.192E+03   -.513E+00 0.388E+01 0.153E+01
   0.144E+03 -.175E+03 0.667E+02   -.147E+03 0.176E+03 -.679E+02   0.302E+01 -.684E+00 0.126E+01
   -.135E+03 0.194E+03 -.358E+02   0.138E+03 -.195E+03 0.372E+02   -.339E+01 0.908E+00 -.138E+01
   0.143E+03 0.330E+02 -.186E+03   -.146E+03 -.322E+02 0.187E+03   0.300E+01 -.782E+00 -.122E+01
   -.142E+03 -.447E+02 0.194E+03   0.145E+03 0.440E+02 -.196E+03   -.303E+01 0.718E+00 0.128E+01
   0.143E+03 0.142E+03 0.116E+03   -.146E+03 -.143E+03 -.116E+03   0.301E+01 0.145E+01 -.476E-01
   -.143E+03 -.149E+03 -.135E+03   0.146E+03 0.151E+03 0.135E+03   -.307E+01 -.141E+01 -.259E-01
   -.144E+03 -.145E+03 0.119E+03   0.147E+03 0.146E+03 -.119E+03   -.301E+01 -.143E+01 -.296E-01
   0.135E+03 0.127E+03 -.150E+03   -.139E+03 -.129E+03 0.150E+03   0.338E+01 0.165E+01 -.102E+00
   0.142E+03 -.191E+03 -.578E+02   -.145E+03 0.191E+03 0.590E+02   0.303E+01 -.756E+00 -.126E+01
   -.144E+03 0.177E+03 0.635E+02   0.147E+03 -.178E+03 -.648E+02   -.300E+01 0.668E+00 0.128E+01
   -.144E+03 -.306E+02 -.180E+03   0.147E+03 0.299E+02 0.181E+03   -.301E+01 0.753E+00 -.123E+01
   0.143E+03 0.433E+02 0.196E+03   -.146E+03 -.426E+02 -.197E+03   0.307E+01 -.673E+00 0.123E+01
   0.467E+02 -.415E+02 0.399E+02   -.446E+02 0.352E+02 -.425E+02   -.208E+01 0.634E+01 0.262E+01
   -.432E+02 0.577E+02 -.193E+02   0.412E+02 -.513E+02 0.219E+02   0.201E+01 -.636E+01 -.263E+01
   0.462E+02 -.862E+01 -.558E+02   -.441E+02 0.140E+02 0.516E+02   -.209E+01 -.543E+01 0.423E+01
   -.453E+02 -.247E+01 0.624E+02   0.432E+02 -.287E+01 -.583E+02   0.208E+01 0.536E+01 -.418E+01
   0.448E+02 0.494E+02 0.152E+02   -.427E+02 -.485E+02 -.851E+01   -.211E+01 -.932E+00 -.676E+01
   -.462E+02 -.570E+02 -.376E+02   0.440E+02 0.560E+02 0.309E+02   0.216E+01 0.968E+00 0.672E+01
   -.470E+02 -.549E+02 0.159E+02   0.449E+02 0.540E+02 -.915E+01   0.205E+01 0.921E+00 -.680E+01
   0.435E+02 0.451E+02 -.403E+02   -.416E+02 -.442E+02 0.335E+02   -.199E+01 -.922E+00 0.683E+01
   0.455E+02 -.552E+02 -.288E+02   -.434E+02 0.489E+02 0.314E+02   -.207E+01 0.630E+01 -.256E+01
   -.464E+02 0.439E+02 0.351E+02   0.443E+02 -.376E+02 -.377E+02   0.208E+01 -.638E+01 0.259E+01
   -.451E+02 0.112E+02 -.498E+02   0.431E+02 -.166E+02 0.456E+02   0.209E+01 0.539E+01 0.420E+01
   0.466E+02 0.434E+01 0.675E+02   -.444E+02 0.975E+00 -.634E+02   -.214E+01 -.533E+01 -.421E+01
   0.101E+00 -.526E+02 -.290E+02   -.114E+00 0.297E+02 0.158E+02   0.106E-01 0.231E+02 0.133E+02
   0.151E+02 0.294E+02 0.577E+02   -.155E+02 -.582E+01 -.452E+02   0.414E+00 -.237E+02 -.126E+02
   -.730E-01 0.546E+02 -.317E+02   0.790E-01 -.316E+02 0.184E+02   -.659E-02 -.231E+02 0.134E+02
   0.417E-01 -.726E+02 0.421E+02   -.467E-01 0.502E+02 -.291E+02   0.512E-02 0.225E+02 -.130E+02
   -.591E+00 0.810E+00 0.603E+02   0.651E+00 -.788E+00 -.338E+02   -.581E-01 -.253E-01 -.266E+02
   -.146E+02 -.371E+02 -.545E+02   0.150E+02 0.380E+02 0.278E+02   -.365E+00 -.949E+00 0.268E+02
   0.113E+03 -.301E+03 0.445E+02   -.137E+03 0.302E+03 -.582E+02   0.238E+02 -.116E+01 0.137E+02
   -.793E+02 0.269E+03 0.228E+02   0.102E+03 -.271E+03 -.114E+02   -.223E+02 0.159E+01 -.113E+02
   -.109E+03 -.132E+03 0.296E+03   0.133E+03 0.121E+03 -.304E+03   -.237E+02 0.111E+02 0.812E+01
   0.113E+03 0.114E+03 -.284E+03   -.137E+03 -.103E+03 0.292E+03   0.238E+02 -.114E+02 -.792E+01
   0.113E+03 0.188E+03 0.237E+03   -.137E+03 -.200E+03 -.231E+03   0.238E+02 0.125E+02 -.589E+01
   -.117E+03 -.201E+03 -.242E+03   0.141E+03 0.213E+03 0.237E+03   -.242E+02 -.120E+02 0.550E+01
   -.114E+03 -.187E+03 0.239E+03   0.137E+03 0.200E+03 -.233E+03   -.238E+02 -.125E+02 -.582E+01
   0.796E+02 0.114E+03 -.245E+03   -.102E+03 -.124E+03 0.241E+03   0.223E+02 0.106E+02 0.426E+01
   -.113E+03 0.303E+03 0.422E+02   0.137E+03 -.304E+03 -.560E+02   -.238E+02 0.119E+01 0.138E+02
   0.109E+03 -.322E+03 -.325E+02   -.133E+03 0.324E+03 0.462E+02   0.237E+02 -.150E+01 -.137E+02
   -.113E+03 -.113E+03 -.280E+03   0.137E+03 0.101E+03 0.287E+03   -.238E+02 0.113E+02 -.784E+01
   0.117E+03 0.111E+03 0.293E+03   -.141E+03 -.100E+03 -.301E+03   0.243E+02 -.107E+02 0.764E+01
   0.115E+00 0.489E+03 -.283E+03   -.116E+00 -.492E+03 0.285E+03   0.131E-02 0.273E+01 -.159E+01
   -.906E-01 -.510E+03 0.295E+03   0.914E-01 0.512E+03 -.297E+03   -.657E-03 -.273E+01 0.158E+01
   0.627E+00 -.723E+00 0.560E+03   -.627E+00 0.725E+00 -.563E+03   -.250E-02 -.977E-02 0.319E+01
   0.102E+02 -.916E+02 -.583E+03   -.101E+02 0.914E+02 0.586E+03   -.149E+00 0.166E+00 -.320E+01
   -.833E-01 -.486E+03 -.276E+03   0.825E-01 0.489E+03 0.278E+03   0.229E-02 -.278E+01 -.158E+01
   -.108E+02 0.461E+03 0.368E+03   0.107E+02 -.463E+03 -.369E+03   0.149E+00 0.286E+01 0.144E+01
   -.270E+03 0.121E+03 -.166E+03   0.312E+03 -.131E+03 0.182E+03   -.421E+02 0.985E+01 -.165E+02
   0.272E+03 -.946E+02 0.194E+03   -.314E+03 0.104E+03 -.211E+03   0.421E+02 -.970E+01 0.164E+02
   0.271E+03 -.116E+03 -.178E+03   -.313E+03 0.125E+03 0.195E+03   0.419E+02 -.994E+01 -.166E+02
   -.271E+03 0.972E+02 0.189E+03   0.313E+03 -.107E+03 -.206E+03   -.419E+02 0.952E+01 0.169E+02
   0.270E+03 0.205E+03 -.220E+02   -.312E+03 -.224E+03 0.224E+02   0.421E+02 0.193E+02 -.386E+00
   -.272E+03 -.216E+03 -.149E+02   0.314E+03 0.235E+03 0.146E+02   -.421E+02 -.191E+02 0.294E+00
   0.187E+00 0.700E+03 -.405E+03   -.195E+00 -.719E+03 0.417E+03   0.889E-02 0.191E+02 -.111E+02
 -----------------------------------------------------------------------------------------------
   -.221E-01 -.233E+02 0.135E+02   0.441E-12 0.114E-12 -.455E-12   0.225E-01 0.233E+02 -.135E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36172     -0.93366      5.92512        -0.000191      0.008788      0.010197
     -2.69798     12.15346     13.48612        -0.007958     -0.001529     -0.006107
      2.68335      0.93565      5.92497        -0.000473     -0.003784      0.002361
     -0.01131     10.18852     13.52215         0.000414      0.004937     -0.002383
      0.00517      0.00610      7.54691         0.000063     -0.003685     -0.012458
      2.67535     11.19676     11.83561         0.008142      0.005071      0.002275
      3.06033      4.11683      7.62686         0.015038      0.017438      0.003470
     -0.37049      7.09019     11.80944         0.006739      0.007951      0.012867
      0.38902     -3.05083      9.46433         0.007517     -0.009949      0.013141
      2.28250     14.21103      9.95992        -0.014047      0.006984     -0.014151
      5.73804     -1.05495      2.32855        -0.000024     -0.015306      0.003470
     -3.08825     12.24141     17.04950        -0.016820      0.002522     -0.006977
      2.30034      1.05128      2.31751        -0.016742      0.004831     -0.016824
      0.35414     10.12355     17.06335        -0.004479     -0.006284     -0.013951
      4.97606     -4.11899      7.62326        -0.008677     -0.016017      0.002059
     -2.30341     15.28111     11.80453         0.013913      0.015780      0.001583
     -0.37531      3.06481      9.44613        -0.000805     -0.011067      0.012137
      3.06949      8.15022      9.98195         0.017437      0.007855      0.000962
      4.71735      2.68185      7.66026        -0.002761     -0.000543     -0.001404
     -2.00911      8.54402     11.75036         0.015414      0.005905      0.011515
      0.62989     13.53228     11.23280         0.000148     -0.002344     -0.002815
      2.04129     -2.37282      8.19380        -0.005411      0.005288     -0.000091
     -0.63916     -0.30095      3.55026        -0.010123     -0.007069     -0.005348
      3.28395     11.49164     15.83102        -0.001854      0.014422     -0.014307
      0.64708      0.30212      3.54708        -0.001658     -0.000326      0.002152
      1.98905     10.90417     15.83028        -0.015963     -0.007962     -0.009283
     -0.65215     13.83766     11.75941         0.002204     -0.001644      0.004130
      3.32516     -2.67782      7.66772         0.004836      0.000536     -0.003258
      6.00390      2.38012      8.18144         0.013001     -0.002762      0.008001
     -3.30455      8.83449     11.24100         0.003188      0.019642     -0.004433
      4.05463      3.87473      7.99637         0.003221      0.007131      0.000656
     -1.35340      7.34461     11.42146         0.006755      0.010340      0.015029
      1.38014     -3.25553      9.06519        -0.003683      0.010656     -0.000344
      1.29158     14.41449     10.36004         0.001769     -0.014715     -0.001640
      6.73092     -0.61189      2.35294        -0.011634     -0.011724     -0.009198
     -4.08091     11.79698     17.02772        -0.012110      0.013155     -0.016806
      1.30642      0.60928      2.34453        -0.000702      0.004300     -0.005458
      1.33666     10.58770     17.03491        -0.010516     -0.009814     -0.017356
     -1.31246     15.03471     11.42940        -0.001146     -0.003640      0.012251
      3.98489     -3.87395      7.99898         0.004204      0.003847     -0.009242
     -1.36878      3.26273      9.05036         0.011369     -0.001043      0.012947
      4.06280      7.94947     10.37752         0.013057      0.020459     -0.003626
      4.71506      4.73403      8.85511         0.003506      0.003391      0.001241
     -2.02014      6.48310     10.56806         0.022686      0.005384      0.016095
      2.03771     -4.42952      9.38258        -0.007373      0.011000      0.002811
      0.63509     15.58898     10.04331         0.011084     -0.013915     -0.003238
      7.38662     -0.30416      1.17625        -0.012399     -0.013294     -0.006279
     -4.73507     11.49195     18.20424        -0.003321      0.009540     -0.011322
      0.64243      0.29736      1.17235        -0.004539      0.000007     -0.005711
      2.00681     10.89410     18.20633        -0.021129     -0.010306     -0.011510
     -0.65409     15.89471     10.57037        -0.010442     -0.005670      0.014788
      3.32540     -4.73424      8.85722         0.007891      0.002803     -0.011627
     -2.02847      4.43292      9.37416         0.011771     -0.001240      0.015398
      4.72102      6.78075     10.05136         0.003995      0.016758     -0.001760
      5.36125      0.76206      6.89864        -0.002608      0.005205      0.007681
     -2.65726     10.48140     12.48518         0.002974     -0.006793      0.001336
      2.68370     -0.75709      6.90679        -0.000642     -0.014110      0.008641
     -0.01153     11.91274     12.52235         0.000040     -0.001770      0.001096
      0.00643      0.00225      5.59165         0.002597     -0.003123     -0.007720
      2.63390     11.23583     13.78389        -0.001911     -0.004128      0.004370
      4.35936      1.63502      6.84999         0.010457     -0.010085      0.007025
     -1.65145      9.62223     12.52249        -0.009309      0.006012      0.017366
      0.98550     12.30952     11.73519        -0.020389     -0.006834      0.013892
      1.68349     -1.14780      7.69089         0.008007     -0.003871     -0.006287
      7.03939     -0.47750      4.86181         0.008591      0.003350      0.011366
     -4.39020     11.68111     14.52188        -0.015954      0.005551     -0.013962
      1.00704      0.48088      4.85822        -0.010467     -0.010434      0.006001
      1.62937     10.77376     14.51101         0.010332     -0.012390     -0.014708
      3.68367     -1.63195      6.85574        -0.009149      0.004435      0.005465
     -1.00837     12.79325     12.56963         0.020322     -0.015569      0.000906
     -1.67252      1.15622      7.67906        -0.009503     -0.006244     -0.006984
      4.36753     10.06271     11.73089         0.016833      0.015307      0.001440
     -1.33450     -1.93372      7.58849        -0.000203     -0.002247      0.001375
      4.00658     13.14072     11.81092         0.000123      0.003188     -0.001761
      4.02251      0.00183      4.22613        -0.002051     -0.007464      0.008363
     -1.37919     11.31626     15.19232         0.001971      0.016023     -0.003959
      1.34303      1.94563      7.57933         0.001362     -0.010700      0.002750
      1.35806      9.29968     11.71396        -0.001575      0.011338     -0.012080
     -1.38202      5.30859     10.22425         0.009984     -0.008693      0.024807
      4.07355      5.90664      9.20164         0.007130      0.004313     -0.000646
      1.39488     -5.30876     10.23361        -0.008967      0.009135      0.013268
      1.27719     16.46643      9.19439         0.007734     -0.006145     -0.014315
      1.37331     10.60093     19.39691        -0.010679     -0.025813     -0.004537
     -1.39494    -10.58928     19.38459        -0.008018      0.002050     -0.002976
     -0.01183      8.69026     14.39073         0.000587     -0.000579      0.000163
 -----------------------------------------------------------------------------------
    total drift:                                0.000383      0.000202     -0.000312


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -608.83524537 eV

  energy  without entropy=     -608.83524537  energy(sigma->0) =     -608.83524537
 


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


    POTLOK:  cpu time    0.6667: real time    0.6680


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


 stress matrix after NEB project (eV)
     -1.16343     -0.74442     -1.32030
     -0.74442     -3.91646     -0.20689
     -1.32030     -0.20689     -4.14881
  FORCES: max atom, RMS     0.028331    0.016370
  FORCE total and by dimension    0.150922    0.025813
  Stress total and by dimension    6.211700    4.148814
 writing wavefunctions
     LOOP+:  cpu time   95.2952: real time   95.7258
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.378   0.468   8.206   9.051
  2        0.385   0.484   8.209   9.077
  3        0.378   0.469   8.206   9.053
  4        0.444   0.639   8.189   9.272
  5        0.378   0.468   8.206   9.052
  6        0.385   0.484   8.209   9.078
  7        0.632   0.048   0.000   0.680
  8        0.631   0.048   0.000   0.679
  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   0.681
 12        0.632   0.048   0.000   0.680
 13        0.632   0.048   0.000   0.680
 14        0.631   0.048   0.000   0.679
 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   0.681
 18        0.632   0.048   0.000   0.680
 19        0.865   1.793   0.000   2.658
 20        0.862   1.787   0.000   2.650
 21        0.865   1.795   0.000   2.660
 22        0.865   1.793   0.000   2.658
 23        0.865   1.794   0.000   2.660
 24        0.865   1.792   0.000   2.657
 25        0.865   1.793   0.000   2.658
 26        0.862   1.787   0.000   2.650
 27        0.865   1.795   0.000   2.660
 28        0.865   1.793   0.000   2.658
 29        0.865   1.794   0.000   2.659
 30        0.865   1.792   0.000   2.657
 31        0.862   1.797   0.000   2.659
 32        0.862   1.794   0.000   2.657
 33        0.863   1.797   0.000   2.659
 34        0.862   1.797   0.000   2.660
 35        0.863   1.799   0.000   2.662
 36        0.863   1.800   0.000   2.663
 37        0.862   1.797   0.000   2.659
 38        0.862   1.794   0.000   2.656
 39        0.862   1.797   0.000   2.660
 40        0.863   1.797   0.000   2.659
 41        0.863   1.798   0.000   2.662
 42        0.863   1.800   0.000   2.663
 43        0.851   1.738   0.000   2.589
 44        0.851   1.736   0.000   2.587
 45        0.851   1.738   0.000   2.589
 46        0.851   1.737   0.000   2.588
 47        0.851   1.738   0.000   2.590
 48        0.852   1.739   0.000   2.591
 49        0.851   1.738   0.000   2.589
 50        0.851   1.736   0.000   2.587
 51        0.851   1.737   0.000   2.588
 52        0.851   1.738   0.000   2.589
 53        0.851   1.738   0.000   2.590
 54        0.852   1.739   0.000   2.591
 55        1.251   2.583   0.000   3.835
 56        1.249   2.593   0.000   3.842
 57        1.251   2.582   0.000   3.834
 58        1.246   2.584   0.000   3.830
 59        1.251   2.583   0.000   3.835
 60        1.249   2.593   0.000   3.842
 61        1.245   2.611   0.000   3.856
 62        1.241   2.612   0.000   3.853
 63        1.244   2.614   0.000   3.858
 64        1.245   2.610   0.000   3.855
 65        1.245   2.612   0.000   3.857
 66        1.246   2.611   0.000   3.857
 67        1.245   2.611   0.000   3.856
 68        1.241   2.612   0.000   3.853
 69        1.245   2.610   0.000   3.855
 70        1.244   2.614   0.000   3.858
 71        1.245   2.612   0.000   3.857
 72        1.246   2.611   0.000   3.857
 73        1.599   3.520   0.000   5.118
 74        1.599   3.520   0.000   5.119
 75        1.599   3.520   0.000   5.118
 76        1.603   3.502   0.000   5.104
 77        1.599   3.520   0.000   5.119
 78        1.603   3.502   0.000   5.104
 79        1.560   3.584   0.000   5.144
 80        1.560   3.584   0.000   5.144
 81        1.560   3.584   0.000   5.144
 82        1.560   3.584   0.000   5.144
 83        1.560   3.584   0.000   5.144
 84        1.560   3.584   0.000   5.144
 85        1.602   3.188   0.000   4.790
------------------------------------------------
tot       83.865 160.149  49.224 293.238
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.024   1.425   1.454
  2        0.004   0.023   1.420   1.448
  3        0.005   0.024   1.425   1.454
  4        0.004  -0.001   0.771   0.774
  5        0.005   0.024   1.425   1.454
  6        0.004   0.023   1.420   1.448
  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        0.003   0.007   0.000   0.010
 20        0.002   0.004   0.000   0.005
 21        0.002   0.004   0.000   0.006
 22        0.003   0.007   0.000   0.010
 23        0.003   0.007   0.000   0.010
 24        0.002   0.006   0.000   0.008
 25        0.003   0.007   0.000   0.010
 26        0.002   0.004   0.000   0.005
 27        0.002   0.004   0.000   0.006
 28        0.003   0.007   0.000   0.010
 29        0.003   0.007   0.000   0.010
 30        0.002   0.006   0.000   0.008
 31        0.001   0.003   0.000   0.004
 32        0.001   0.003   0.000   0.004
 33        0.001   0.003   0.000   0.004
 34        0.000   0.003   0.000   0.003
 35        0.001   0.003   0.000   0.004
 36        0.001   0.004   0.000   0.005
 37        0.001   0.003   0.000   0.004
 38        0.001   0.003   0.000   0.004
 39        0.000   0.003   0.000   0.003
 40        0.001   0.003   0.000   0.004
 41        0.001   0.003   0.000   0.004
 42        0.001   0.004   0.000   0.005
 43        0.000  -0.001   0.000  -0.001
 44        0.000  -0.001   0.000  -0.001
 45        0.000  -0.001   0.000  -0.001
 46        0.000   0.000   0.000   0.000
 47        0.000  -0.001   0.000  -0.001
 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   0.000   0.000   0.000
 52        0.000  -0.001   0.000  -0.001
 53        0.000  -0.001   0.000  -0.001
 54        0.000  -0.001   0.000  -0.001
 55        0.024   0.067   0.000   0.091
 56        0.024   0.068   0.000   0.092
 57        0.024   0.067   0.000   0.090
 58       -0.003  -0.010   0.000  -0.013
 59        0.024   0.067   0.000   0.091
 60        0.024   0.068   0.000   0.092
 61        0.014   0.041   0.000   0.055
 62        0.008   0.023   0.000   0.031
 63        0.012   0.043   0.000   0.056
 64        0.014   0.041   0.000   0.054
 65        0.014   0.041   0.000   0.055
 66        0.014   0.037   0.000   0.051
 67        0.014   0.041   0.000   0.055
 68        0.008   0.023   0.000   0.031
 69        0.014   0.041   0.000   0.054
 70        0.012   0.043   0.000   0.056
 71        0.014   0.042   0.000   0.055
 72        0.014   0.037   0.000   0.051
 73        0.008   0.168   0.000   0.176
 74        0.008   0.164   0.000   0.172
 75        0.008   0.169   0.000   0.177
 76        0.010   0.222   0.000   0.231
 77        0.008   0.169   0.000   0.177
 78        0.010   0.221   0.000   0.231
 79        0.000  -0.001   0.000  -0.001
 80        0.000  -0.001   0.000  -0.001
 81        0.000  -0.000   0.000  -0.000
 82        0.000  -0.000   0.000  -0.000
 83        0.000  -0.001   0.000  -0.001
 84        0.000  -0.001   0.000  -0.001
 85        0.008   0.631   0.000   0.639
------------------------------------------------
tot        0.396   2.737   7.887  11.020
 

 total amount of memory used by VASP on root node   186633. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37188. 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):      185.176
                            User time (sec):      181.497
                          System time (sec):        3.678
                         Elapsed time (sec):      188.068
  
                   Maximum memory used (kb):      327336.
                   Average memory used (kb):           0.
  
                          Minor page faults:        92248
                          Major page faults:            9
                 Voluntary context switches:        26868
