 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.27  18:20:20
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  5       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Fe  H  C  N Cl  O                       
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Fe  H  C  N Cl  O                       
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.499  0.193  0.306-  70 2.01  66 2.11  56 2.11  74 2.41  76 2.42
   2  0.497  0.805  0.694-  71 2.00  67 2.10  57 2.11  77 2.33  75 2.42
   3  0.193  0.193  0.386-  72 2.01  58 2.13  64 2.13  76 2.41  78 2.41
   4  0.805  0.804  0.608-  86 1.81  65 2.00  59 2.01  73 2.04  77 2.64  79 2.66
   5  0.807  0.114  0.306-  68 2.01  62 2.11  60 2.11  74 2.42  78 2.42
   6  0.198  0.890  0.694-  69 2.01  63 2.10  61 2.11  79 2.31  75 2.41
   7  0.640  0.382  0.392-  33 1.09
   8  0.348  0.621  0.608-  32 1.09
   9  0.254  0.105  0.489-  34 1.09
  10  0.759  0.891  0.512-  35 1.09
  11  0.761  0.011  0.117-  36 1.09
  12  0.237  0.987  0.879-  37 1.09
  13  0.753  0.011  0.392-  38 1.09
  14  0.260  0.987  0.608-  39 1.09
  15  0.236  0.384  0.489-  40 1.09
  16  0.752  0.621  0.513-  41 1.09
  17  0.356  0.106  0.116-  42 1.09
  18  0.642  0.892  0.879-  43 1.09
  19  0.854  0.742  0.498-  86 0.98
  20  0.164  0.683  0.605-  57 1.37  32 1.40  28 1.42
  21  0.824  0.320  0.396-  56 1.37  33 1.41  29 1.42
  22  0.432  0.102  0.423-  58 1.37  34 1.41  26 1.42
  23  0.583  0.896  0.579-  59 1.38  35 1.41  27 1.42
  24  0.006  0.076  0.179-  60 1.37  36 1.41  30 1.42
  25  0.991  0.921  0.816-  61 1.37  37 1.41  31 1.42
  26  0.572  0.076  0.396-  62 1.37  38 1.41  22 1.42
  27  0.441  0.922  0.605-  63 1.37  39 1.40  23 1.42
  28  0.996  0.684  0.579-  65 1.38  41 1.41  20 1.42
  29  0.992  0.321  0.423-  64 1.37  40 1.41  21 1.42
  30  0.173  0.103  0.179-  66 1.37  42 1.41  24 1.42
  31  0.825  0.895  0.816-  67 1.37  43 1.41  25 1.42
  32  0.220  0.622  0.589-   8 1.09  44 1.38  20 1.40
  33  0.768  0.381  0.412-   7 1.09  45 1.38  21 1.41
  34  0.361  0.086  0.468-   9 1.09  46 1.38  22 1.41
  35  0.653  0.912  0.534-  10 1.09  47 1.39  23 1.41
  36  0.890  0.031  0.118-  11 1.09  48 1.38  24 1.41
  37  0.108  0.966  0.877-  12 1.09  49 1.38  25 1.41
  38  0.645  0.031  0.412-  13 1.09  50 1.38  26 1.41
  39  0.369  0.967  0.588-  14 1.09  51 1.38  27 1.40
  40  0.107  0.382  0.468-  15 1.09  52 1.38  29 1.41
  41  0.881  0.622  0.534-  16 1.09  53 1.39  28 1.41
  42  0.228  0.087  0.118-  17 1.09  54 1.38  30 1.41
  43  0.769  0.911  0.877-  18 1.09  55 1.38  31 1.41
  44  0.105  0.562  0.544-  80 1.38  32 1.38  53 1.43
  45  0.882  0.441  0.456-  81 1.38  33 1.38  52 1.43
  46  0.435  0.042  0.483-  82 1.38  34 1.38  50 1.43
  47  0.579  0.955  0.517-  83 1.38  35 1.39  51 1.43
  48  0.945  0.015  0.058-  85 1.38  36 1.38  54 1.43
  49  0.052  0.982  0.937-  84 1.38  37 1.38  55 1.42
  50  0.575  0.015  0.456-  83 1.38  38 1.38  46 1.43
  51  0.439  0.982  0.544-  39 1.38  82 1.38  47 1.43
  52  0.049  0.442  0.483-  80 1.38  40 1.38  45 1.43
  53  0.938  0.562  0.517-  81 1.38  41 1.39  44 1.43
  54  0.113  0.043  0.058-  84 1.38  42 1.38  48 1.43
  55  0.885  0.955  0.937-  85 1.38  43 1.38  49 1.42
  56  0.745  0.254  0.355-  68 1.34  21 1.37   1 2.11
  57  0.247  0.749  0.646-  69 1.33  20 1.37   2 2.11
  58  0.391  0.144  0.398-  70 1.34  22 1.37   3 2.13
  59  0.622  0.856  0.607-  71 1.33  23 1.38   4 2.01
  60  0.992  0.102  0.246-  72 1.34  24 1.37   5 2.11
  61  0.006  0.895  0.750-  73 1.34  25 1.37   6 2.11
  62  0.611  0.102  0.355-  70 1.34  26 1.37   5 2.11
  63  0.400  0.897  0.646-  71 1.33  27 1.37   6 2.10
  64  0.007  0.254  0.398-  68 1.34  29 1.37   3 2.13
  65  0.985  0.751  0.606-  69 1.34  28 1.38   4 2.00
  66  0.254  0.144  0.246-  72 1.34  30 1.37   1 2.11
  67  0.744  0.854  0.750-  73 1.34  31 1.37   2 2.10
  68  0.858  0.216  0.358-  64 1.34  56 1.34   5 2.01
  69  0.137  0.788  0.645-  57 1.33  65 1.34   6 2.01
  70  0.500  0.142  0.358-  58 1.34  62 1.34   1 2.01
  71  0.509  0.858  0.645-  59 1.33  63 1.33   2 2.00
  72  0.142  0.142  0.283-  60 1.34  66 1.34   3 2.01
  73  0.856  0.856  0.712-  61 1.34  67 1.34   4 2.04
  74  0.608  0.108  0.216-   1 2.41   5 2.42
  75  0.392  0.892  0.784-   6 2.41   2 2.42
  76  0.391  0.284  0.392-   3 2.41   1 2.42
  77  0.608  0.713  0.622-   2 2.33   4 2.64
  78  0.001  0.108  0.392-   3 2.41   5 2.42
  79  0.017  0.911  0.624-   6 2.31   4 2.66
  80  0.161  0.502  0.527-  52 1.38  44 1.38
  81  0.827  0.501  0.472-  53 1.38  45 1.38
  82  0.367  0.025  0.527-  46 1.38  51 1.38
  83  0.645  0.971  0.472-  50 1.38  47 1.38
  84  0.165  0.026  0.998-  54 1.38  49 1.38
  85  0.832  0.972  0.998-  48 1.38  55 1.38
  86  0.763  0.765  0.516-  19 0.98   4 1.81
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000 -0.000000      2.000000
  0.500000  0.000000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030804  0.003674  0.006363      2.000000
  0.061609  0.007348  0.012726      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    246
   number of dos      NEDOS =    301   number of ions     NIONS =     86
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19341
   dimension x,y,z NGX =    60 NGY =  180 NGZ =  180
   dimension x,y,z NGXF=   120 NGYF=  360 NGZF=  360
   support grid    NGXF=   120 NGYF=  360 NGZF=  360
   ions per type =               6  13  36  18   6   7
 NGX,Y,Z   is equivalent  to a cutoff of  12.29, 13.10, 13.10 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.58, 26.20, 26.20 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    60 NGY =  170 NGZ =  170
 SYSTEM =  unknown system                          
 POSCAR =  Fe  H  C  N Cl  O                       

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  15.09 42.48 42.48*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.151E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   8.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     379.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.06       283.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.771781  1.458455  8.104260  0.595646
  Thomas-Fermi vector in A             =   1.873273
 
 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           56
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     3617.27
      direct lattice vectors                 reciprocal lattice vectors
     8.115760000  0.000000000  0.000000000     0.123217049  0.014695797  0.025451951
    -2.705670579 22.685720376  0.000000000     0.000000000  0.044080593  0.025447117
    -2.705615076-11.342019704 19.647135592     0.000000000  0.000000000  0.050898005

  length of vectors
     8.115760000 22.846500000 22.846700000     0.126673634  0.050898471  0.050898005


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3617.27
      direct lattice vectors                 reciprocal lattice vectors
     8.115760000  0.000000000  0.000000000     0.123217049  0.014695797  0.025451951
    -2.705670579 22.685720376  0.000000000     0.000000000  0.044080593  0.025447117
    -2.705615076-11.342019704 19.647135592     0.000000000  0.000000000  0.050898005

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03080426  0.00367395  0.00636299       0.500
   0.06160852  0.00734790  0.01272598       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000 -0.00000000       0.500
   0.50000000  0.00000000 -0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.49921989  0.19268368  0.30639437
   0.49658598  0.80476069  0.69378820
   0.19325918  0.19297391  0.38581604
   0.80510748  0.80431136  0.60781850
   0.80720491  0.11372474  0.30643263
   0.19847680  0.88963000  0.69413258
   0.63966022  0.38175382  0.39206945
   0.34780540  0.62133715  0.60817207
   0.25351150  0.10475837  0.48903696
   0.75921858  0.89098467  0.51225014
   0.76078456  0.01062208  0.11651730
   0.23667808  0.98705437  0.87876987
   0.75279424  0.01050769  0.39215399
   0.26014383  0.98698012  0.60794071
   0.23572421  0.38428155  0.48897371
   0.75193693  0.62080862  0.51280293
   0.35574418  0.10602856  0.11648066
   0.64189531  0.89181334  0.87887248
   0.85425612  0.74159840  0.49788146
   0.16377895  0.68298123  0.60529216
   0.82426595  0.32026883  0.39581094
   0.43152813  0.10248872  0.42315539
   0.58253836  0.89554791  0.57900694
   0.00588911  0.07608647  0.17901339
   0.99147660  0.92136897  0.81625030
   0.57182850  0.07569341  0.39588253
   0.44135506  0.92248004  0.60528682
   0.99640090  0.68358354  0.57894497
   0.99180361  0.32074160  0.42309798
   0.17317346  0.10309831  0.17900449
   0.82454934  0.89476636  0.81625650
   0.21971606  0.62212733  0.58861518
   0.76755009  0.38106646  0.41197075
   0.36148910  0.08556036  0.46777811
   0.65272357  0.91150382  0.53365192
   0.88972331  0.03148793  0.11785420
   0.10776832  0.96610624  0.87734512
   0.64478513  0.03107538  0.41204811
   0.36869695  0.96657322  0.58849453
   0.10652751  0.38228580  0.46772939
   0.88088963  0.62217474  0.53371617
   0.22813902  0.08651694  0.11783259
   0.76942273  0.91121979  0.87738260
   0.10548998  0.56236927  0.54423743
   0.88153832  0.44130984  0.45585125
   0.43476537  0.04180490  0.48345680
   0.57905324  0.95465306  0.51694661
   0.94531049  0.01542631  0.05799553
   0.05211886  0.98222560  0.93719721
   0.57474935  0.01465321  0.45591977
   0.43900494  0.98194654  0.54422266
   0.04898631  0.44172327  0.48339967
   0.93814894  0.56231031  0.51689561
   0.11266525  0.04270084  0.05798184
   0.88499659  0.95499450  0.93721090
   0.74455392  0.25350467  0.35505261
   0.24676008  0.74913809  0.64611459
   0.39056406  0.14350400  0.39765186
   0.62176848  0.85575886  0.60655568
   0.99174886  0.10181864  0.24565692
   0.00554585  0.89543499  0.74966481
   0.61070149  0.10168803  0.35510288
   0.39957144  0.89736412  0.64632081
   0.00721745  0.25422023  0.39762218
   0.98505237  0.75106254  0.60604716
   0.25398881  0.14398680  0.24564885
   0.74394138  0.85413201  0.74964805
   0.85763455  0.21623817  0.35761279
   0.13686998  0.78763158  0.64463186
   0.50013447  0.14150183  0.35763774
   0.50910265  0.85777306  0.64511724
   0.14171248  0.14171625  0.28331431
   0.85563366  0.85580091  0.71152252
   0.60774757  0.10778181  0.21552192
   0.39207559  0.89204803  0.78434526
   0.39132309  0.28374143  0.39184724
   0.60778427  0.71305219  0.62161075
   0.00074783  0.10825507  0.39178661
   0.01745716  0.91148901  0.62407688
   0.16062585  0.50240857  0.52704243
   0.82730825  0.50146847  0.47225554
   0.36682344  0.02480225  0.52706825
   0.64534548  0.97095522  0.47230120
   0.16544004  0.02594561  0.99761599
   0.83212286  0.97179233  0.99765034
   0.76308209  0.76463498  0.51608056
 
 position of ions in cartesian coordinates  (Angst):
   2.70122502  0.89603712  6.01977172
  -0.02436848 10.38761652 13.63095084
   0.00245157  0.00181902  7.58018015
   2.71333460 11.35249323 11.94189258
   5.41429088 -0.89563730  6.02052346
  -2.67431123 12.30903209 13.63771696
   3.09763971  4.21350103  7.70304166
  -0.50390800  7.19758131 11.94883906
   0.45085110 -3.17014771  9.60817547
   2.36497313 14.40267785 10.06424786
   5.83035409 -1.08057190  2.28923124
  -3.12743449 12.42501430 17.26531070
   5.02004932 -4.20944366  7.70470253
  -2.20403172 15.49507946 11.94429357
  -0.44963279  3.17175436  9.60693282
   3.03538872  8.26726982 10.07510865
   2.28510417  1.08420839  2.28851132
   0.41862454 10.26323915 17.26732679
   3.57934109 11.17671268  9.78194446
  -2.15641919  8.62868557 11.89225722
   4.75209065  2.77623366  7.77655121
   2.07998238 -2.47440637  8.31379140
   0.73811402 13.74904128 11.37582783
  -0.64241168 -0.30429711  3.51710041
   3.34520611 11.64399178 16.03698033
   3.36491572 -2.77294780  7.77795766
  -0.55166851 14.06194919 11.89215215
   4.67059648  8.94117965 11.37461037
   6.03667870  2.47746864  8.31266331
   0.64216692  0.30858703  3.51692556
   2.06242563 11.04042216 16.03710204
  -1.49267492  7.43732152 11.56460234
   4.08357771  3.97218667  8.09404527
   1.43663315 -3.36455020  9.19049999
   1.38726210 14.62543009 10.48473165
   6.81671683 -0.62237832  2.31549736
  -4.11310157 11.96595030 17.23731852
   4.03399803 -3.96849034  8.09556504
  -1.21521243 15.25269309 11.56223192
  -1.43528344  3.36743282  9.18954278
   4.02165845  8.06106302 10.48599388
   1.29862553  0.62623944  2.31507291
   1.40513004 10.72038658 17.23805483
  -2.13795163  6.58500045 10.69270655
   4.72695638  4.84115765  8.95617137
   2.10729307 -4.53500218  9.49854127
   0.71782183 15.79377374 10.15652020
   7.47326096 -0.30782956  1.13944611
  -4.77028963 11.65278624 18.41324059
   3.39133764 -4.83863242  8.95751755
  -0.56642215 16.10358048 10.69241647
  -2.10548993  4.53808205  9.49741881
   4.69384466  6.89377415 10.15551821
   0.64195318  0.31106825  1.13917704
   2.06278742 11.03487373 18.41350962
   4.39608506  1.72392232  6.97576686
  -1.77241271  9.66649295 12.69430091
   1.70555676 -1.25468358  7.81272003
   1.08961599 12.53393978 11.91708177
   7.10865499 -0.47641654  4.82645485
  -4.40604777 11.81087485 14.72876611
   3.72040072 -1.72071755  6.97675438
  -0.93384114 13.02676812 12.69835255
  -1.70507367  1.25733056  7.81213681
   4.32259050 10.16459601 11.90709075
   1.00710014  0.48029031  4.82629625
   1.69839075 10.87407690 14.72843691
   5.40772433  0.84946734  7.02606699
  -2.76439332 10.55656243 12.66516959
   2.70848396 -0.84626343  7.02655718
   0.06546469 12.14226743 12.67470583
   0.00012753  0.00157877  5.56631458
   2.70349605 11.34435778 13.97937934
   4.05759203  0.00065420  4.23438831
  -1.35373312 11.34069279 15.41013766
   1.34798563  1.99253961  7.69867593
   1.32150751  9.12578111 12.21287072
  -1.34685709 -1.98780720  7.69748467
  -4.01302269 13.59949251 12.26132311
  -1.48172515  5.41977455 10.35487417
   4.07968500  6.01984194  9.27846856
   1.48390046 -5.41536156 10.35538139
   1.33251880 16.66996903  9.27936576
  -1.42669349-10.72638532 19.60029655
   1.42470172 10.73043921 19.60097151
   2.72782542 11.49289944 10.13950465
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   97393
 k-point  2 :   0.2500 0.0000-0.0000  plane waves:   97457
 k-point  3 :   0.5000 0.0000-0.0000  plane waves:   97438

 maximum and minimum number of plane-waves per node :      6107     6063

 maximum number of plane-waves:     97457
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   42   IZMAX=   42
   IXMIN=  -15   IYMIN=  -42   IZMIN=  -42

 WARNING: aliasing errors must be expected set NGX to  62 to avoid them
 NGY is ok and might be reduce to 170
 NGZ is ok and might be reduce to 170
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   178515. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      24236. kBytes
   fftplans  :      11703. kBytes
   grid      :      39559. kBytes
   one-center:        186. kBytes
   wavefun   :      72831. kBytes
 
     INWAV:  cpu time    7.9031: real time    7.9168
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 85   NGZ = 85
  (NGX  =120   NGY  =360   NGZ  =360)
  gives a total of 223975 points

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


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


 Maximum index for augmentation-charges          903 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.115
 Maximum number of real-space cells 5x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

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


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


    POTLOK:  cpu time    0.6451: real time    0.6457
    SETDIJ:  cpu time    0.0204: real time    0.0204
    TRIAL :  cpu time    9.6760: real time    9.6859
    CORREC:  cpu time    3.0936: real time    3.0948
    CHARGE:  cpu time    0.6747: real time    0.6749
    --------------------------------------------
      LOOP:  cpu time   14.1380: real time   14.1500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6275595E+03  (-0.3883105E-05)
 number of electron     378.9999991 magnetization      23.0000003
 augmentation part       31.5409793 magnetization      15.3521183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       211.68467528
  Ewald energy   TEWEN  =     42551.14713893
  -Hartree energ DENC   =    -59516.10195932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1249.83764344
  PAW double counting   =     35003.14764092   -35126.65206537
  entropy T*S    EENTRO =        -0.00029376
  eigenvalues    EBANDS =     -4272.68563577
  atomic energy  EATOM  =     19272.06335827
  ---------------------------------------------------
  free energy    TOTEN  =      -627.55950293 eV

  energy without entropy =     -627.55920917  energy(sigma->0) =     -627.55935605


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




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


    POTLOK:  cpu time    0.6337: real time    0.6340
    SETDIJ:  cpu time    0.0204: real time    0.0204
    TRIAL :  cpu time    9.6187: real time    9.6410
    CORREC:  cpu time    3.0898: real time    3.1048
    CHARGE:  cpu time    0.6711: real time    0.6765
    --------------------------------------------
      LOOP:  cpu time   14.0344: real time   14.0776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3597084E-05  (-0.2941598E-06)
 number of electron     378.9999991 magnetization      23.0000003
 augmentation part       31.5410404 magnetization      15.3521160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       211.68467528
  Ewald energy   TEWEN  =     42551.14713893
  -Hartree energ DENC   =    -59516.07622206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1249.83764563
  PAW double counting   =     35003.14578341   -35126.64994760
  entropy T*S    EENTRO =        -0.00029279
  eigenvalues    EBANDS =     -4272.71164463
  atomic energy  EATOM  =     19272.06335827
  ---------------------------------------------------
  free energy    TOTEN  =      -627.55950653 eV

  energy without entropy =     -627.55921373  energy(sigma->0) =     -627.55936013


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




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


    POTLOK:  cpu time    0.6274: real time    0.6303
    SETDIJ:  cpu time    0.0183: real time    0.0204
    TRIAL :  cpu time    9.5194: real time    9.5955
    CORREC:  cpu time    3.1126: real time    3.1287
    CHARGE:  cpu time    0.6684: real time    0.6736
    --------------------------------------------
      LOOP:  cpu time   13.9468: real time   14.0535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3022833E-06  (-0.4526066E-06)
 number of electron     378.9999991 magnetization      23.0000003
 augmentation part       31.5411860 magnetization      15.3521702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       211.68467528
  Ewald energy   TEWEN  =     42551.14713893
  -Hartree energ DENC   =    -59516.08911001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1249.83780315
  PAW double counting   =     35003.15903539   -35126.66436708
  entropy T*S    EENTRO =        -0.00028710
  eigenvalues    EBANDS =     -4272.69774796
  atomic energy  EATOM  =     19272.06335827
  ---------------------------------------------------
  free energy    TOTEN  =      -627.55950683 eV

  energy without entropy =     -627.55921973  energy(sigma->0) =     -627.55936328


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


  average scaling for gradient   0.9817


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -52.7439       2 -52.9426       3 -52.7503       4 -52.6525       5 -52.7424
       6 -52.9508       7 -41.0364       8 -40.9512       9 -41.0023      10 -40.7609
      11 -41.0207      12 -41.0070      13 -40.9946      14 -40.8579      15 -41.0384
      16 -40.9651      17 -41.0207      18 -41.0071      19 -42.2646      20 -58.5166
      21 -58.4840      22 -58.4563      23 -58.4258      24 -58.4732      25 -58.4200
      26 -58.4572      27 -58.4044      28 -58.5853      29 -58.4830      30 -58.4730
      31 -58.4229      32 -57.6998      33 -57.7520      34 -57.7102      35 -57.6217
      36 -57.7304      37 -57.7106      38 -57.7074      39 -57.5930      40 -57.7512
      41 -57.7731      42 -57.7301      43 -57.7105      44 -59.3701      45 -59.3717
      46 -59.3273      47 -59.2587      48 -59.3482      49 -59.3112      50 -59.3260
      51 -59.2744      52 -59.3714      53 -59.3806      54 -59.3482      55 -59.3117
      56 -73.2351      57 -73.2856      58 -73.2062      59 -73.4083      60 -73.2328
      61 -73.1920      62 -73.2194      63 -73.1849      64 -73.2192      65 -73.5677
      66 -73.2328      67 -73.1992      68 -73.9719      69 -74.0702      70 -73.9552
      71 -73.9772      72 -73.9699      73 -74.0713      74 -98.2468      75 -98.3151
      76 -98.2671      77 -97.9204      78 -98.2586      79 -97.9016      80 -80.8542
      81 -80.8282      82 -80.7936      83 -80.7463      84 -80.7948      85 -80.7950
      86 -78.0671
 
 
 
 E-fermi :  -2.6540     XC(G=0):  -3.0273     alpha+bet : -2.2433


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7644      1.00000
      2     -26.7165      1.00000
      3     -26.6948      1.00000
      4     -26.2342      1.00000
      5     -26.1254      1.00000
      6     -26.1090      1.00000
      7     -26.0437      1.00000
      8     -26.0404      1.00000
      9     -26.0295      1.00000
     10     -25.8855      1.00000
     11     -25.8414      1.00000
     12     -25.8142      1.00000
     13     -21.9427      1.00000
     14     -21.0752      1.00000
     15     -20.9760      1.00000
     16     -20.9709      1.00000
     17     -20.9590      1.00000
     18     -20.8904      1.00000
     19     -20.8763      1.00000
     20     -20.6900      1.00000
     21     -20.6526      1.00000
     22     -20.6115      1.00000
     23     -20.0854      1.00000
     24     -20.0439      1.00000
     25     -20.0008      1.00000
     26     -18.5423      1.00000
     27     -18.4900      1.00000
     28     -18.4558      1.00000
     29     -18.1539      1.00000
     30     -18.1173      1.00000
     31     -18.0783      1.00000
     32     -18.0288      1.00000
     33     -18.0120      1.00000
     34     -17.9127      1.00000
     35     -17.9004      1.00000
     36     -17.6273      1.00000
     37     -17.6057      1.00000
     38     -17.5249      1.00000
     39     -17.4489      1.00000
     40     -17.4188      1.00000
     41     -17.1801      1.00000
     42     -17.1378      1.00000
     43     -17.0959      1.00000
     44     -15.3449      1.00000
     45     -15.3045      1.00000
     46     -15.2940      1.00000
     47     -15.2538      1.00000
     48     -15.2420      1.00000
     49     -15.2217      1.00000
     50     -15.0316      1.00000
     51     -15.0009      1.00000
     52     -14.9547      1.00000
     53     -13.8635      1.00000
     54     -13.8170      1.00000
     55     -13.6986      1.00000
     56     -13.6404      1.00000
     57     -13.6114      1.00000
     58     -13.5543      1.00000
     59     -13.3918      1.00000
     60     -13.3442      1.00000
     61     -13.3089      1.00000
     62     -12.8569      1.00000
     63     -12.8130      1.00000
     64     -12.7019      1.00000
     65     -12.6425      1.00000
     66     -12.5599      1.00000
     67     -12.5273      1.00000
     68     -12.1333      1.00000
     69     -11.9017      1.00000
     70     -11.8571      1.00000
     71     -11.2568      1.00000
     72     -10.9118      1.00000
     73     -10.8754      1.00000
     74     -10.7240      1.00000
     75     -10.6551      1.00000
     76     -10.6074      1.00000
     77     -10.5626      1.00000
     78     -10.5390      1.00000
     79     -10.4999      1.00000
     80     -10.3833      1.00000
     81     -10.3606      1.00000
     82     -10.3349      1.00000
     83     -10.3227      1.00000
     84     -10.2701      1.00000
     85     -10.2341      1.00000
     86     -10.1925      1.00000
     87     -10.1092      1.00000
     88      -9.9238      1.00000
     89      -9.7390      1.00000
     90      -9.7264      1.00000
     91      -9.6839      1.00000
     92      -9.6376      1.00000
     93      -9.6324      1.00000
     94      -9.6222      1.00000
     95      -9.5919      1.00000
     96      -9.4540      1.00000
     97      -9.4443      1.00000
     98      -9.3828      1.00000
     99      -9.1235      1.00000
    100      -9.0783      1.00000
    101      -9.0290      1.00000
    102      -8.8303      1.00000
    103      -8.7829      1.00000
    104      -8.7597      1.00000
    105      -8.6799      1.00000
    106      -8.6536      1.00000
    107      -8.6246      1.00000
    108      -8.5997      1.00000
    109      -8.5757      1.00000
    110      -8.5107      1.00000
    111      -8.4541      1.00000
    112      -8.4404      1.00000
    113      -8.3675      1.00000
    114      -8.3446      1.00000
    115      -8.2673      1.00000
    116      -8.1851      1.00000
    117      -8.1253      1.00000
    118      -7.9913      1.00000
    119      -7.9511      1.00000
    120      -7.8941      1.00000
    121      -7.8228      1.00000
    122      -7.8051      1.00000
    123      -7.7608      1.00000
    124      -7.7465      1.00000
    125      -7.6873      1.00000
    126      -7.6850      1.00000
    127      -7.5378      1.00000
    128      -7.4742      1.00000
    129      -7.3919      1.00000
    130      -7.3243      1.00000
    131      -7.2146      1.00000
    132      -7.1421      1.00000
    133      -7.0683      1.00000
    134      -7.0309      1.00000
    135      -6.9965      1.00000
    136      -6.9156      1.00000
    137      -6.9069      1.00000
    138      -6.8934      1.00000
    139      -6.8255      1.00000
    140      -6.8113      1.00000
    141      -6.8017      1.00000
    142      -6.7739      1.00000
    143      -6.7604      1.00000
    144      -6.7481      1.00000
    145      -6.6686      1.00000
    146      -6.6649      1.00000
    147      -6.6601      1.00000
    148      -6.5022      1.00000
    149      -6.4813      1.00000
    150      -6.4633      1.00000
    151      -6.4252      1.00000
    152      -6.3522      1.00000
    153      -6.3218      1.00000
    154      -6.2087      1.00000
    155      -6.1806      1.00000
    156      -6.1664      1.00000
    157      -6.1001      1.00000
    158      -6.0275      1.00000
    159      -5.9378      1.00000
    160      -5.8895      1.00000
    161      -5.8275      1.00000
    162      -5.7898      1.00000
    163      -5.7699      1.00000
    164      -5.7638      1.00000
    165      -5.5880      1.00000
    166      -5.4273      1.00000
    167      -5.3570      1.00000
    168      -5.3480      1.00000
    169      -5.2087      1.00000
    170      -5.1603      1.00000
    171      -5.1086      1.00000
    172      -5.0893      1.00000
    173      -5.0848      1.00000
    174      -5.0406      1.00000
    175      -4.9932      1.00000
    176      -4.9465      1.00000
    177      -4.8342      1.00000
    178      -4.7489      1.00000
    179      -4.7390      1.00000
    180      -4.6887      1.00000
    181      -4.6300      1.00000
    182      -4.4961      1.00000
    183      -4.4643      1.00000
    184      -4.3615      1.00000
    185      -4.3222      1.00000
    186      -4.3074      1.00000
    187      -4.2293      1.00000
    188      -4.0919      1.00000
    189      -4.0544      1.00000
    190      -3.9588      1.00000
    191      -3.9244      1.00000
    192      -3.9074      1.00000
    193      -3.7173      1.00000
    194      -3.6621      1.00000
    195      -3.6143      1.00000
    196      -3.5482      1.00000
    197      -3.4951      1.00000
    198      -3.4424      1.00000
    199      -3.4326      1.00000
    200      -3.3736      1.00000
    201      -3.3114      1.00000
    202      -1.6713      0.00000
    203      -0.9947      0.00000
    204      -0.8986      0.00000
    205      -0.8620      0.00000
    206      -0.8451      0.00000
    207      -0.7563      0.00000
    208      -0.7083      0.00000
    209       0.3126      0.00000
    210       0.3820      0.00000
    211       0.4084      0.00000
    212       0.6399      0.00000
    213       0.6921      0.00000
    214       0.7145      0.00000
    215       0.7399      0.00000
    216       0.7828      0.00000
    217       0.7960      0.00000
    218       0.8322      0.00000
    219       1.0045      0.00000
    220       1.1071      0.00000
    221       1.1553      0.00000
    222       1.3260      0.00000
    223       1.4934      0.00000
    224       1.4989      0.00000
    225       1.5253      0.00000
    226       1.5919      0.00000
    227       1.6218      0.00000
    228       1.7016      0.00000
    229       1.7195      0.00000
    230       1.9914      0.00000
    231       2.0268      0.00000
    232       2.0702      0.00000
    233       2.1087      0.00000
    234       2.1328      0.00000
    235       2.1767      0.00000
    236       2.1797      0.00000
    237       2.3054      0.00000
    238       2.4402      0.00000
    239       2.6116      0.00000
    240       2.6256      0.00000
    241       2.7141      0.00000
    242       2.7355      0.00000
    243       2.7952      0.00000
    244       2.8576      0.00000
    245       2.8736      0.00000
    246       2.8857      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.7644      1.00000
      2     -26.7165      1.00000
      3     -26.6948      1.00000
      4     -26.2297      1.00000
      5     -26.1303      1.00000
      6     -26.1012      1.00000
      7     -26.0570      1.00000
      8     -26.0402      1.00000
      9     -26.0239      1.00000
     10     -25.8855      1.00000
     11     -25.8414      1.00000
     12     -25.8142      1.00000
     13     -21.9425      1.00000
     14     -21.0726      1.00000
     15     -20.9708      1.00000
     16     -20.9691      1.00000
     17     -20.9487      1.00000
     18     -20.9076      1.00000
     19     -20.8897      1.00000
     20     -20.6890      1.00000
     21     -20.6520      1.00000
     22     -20.6112      1.00000
     23     -20.0839      1.00000
     24     -20.0423      1.00000
     25     -20.0010      1.00000
     26     -18.5403      1.00000
     27     -18.4832      1.00000
     28     -18.4566      1.00000
     29     -18.1588      1.00000
     30     -18.1249      1.00000
     31     -18.0846      1.00000
     32     -18.0118      1.00000
     33     -17.9962      1.00000
     34     -17.9302      1.00000
     35     -17.8868      1.00000
     36     -17.6274      1.00000
     37     -17.6000      1.00000
     38     -17.5186      1.00000
     39     -17.4620      1.00000
     40     -17.4331      1.00000
     41     -17.1692      1.00000
     42     -17.1310      1.00000
     43     -17.0879      1.00000
     44     -15.3398      1.00000
     45     -15.3105      1.00000
     46     -15.2906      1.00000
     47     -15.2619      1.00000
     48     -15.2342      1.00000
     49     -15.2153      1.00000
     50     -15.0324      1.00000
     51     -15.0008      1.00000
     52     -14.9556      1.00000
     53     -13.8576      1.00000
     54     -13.8034      1.00000
     55     -13.7212      1.00000
     56     -13.6516      1.00000
     57     -13.6256      1.00000
     58     -13.5696      1.00000
     59     -13.4137      1.00000
     60     -13.3525      1.00000
     61     -13.3239      1.00000
     62     -12.8537      1.00000
     63     -12.8004      1.00000
     64     -12.7252      1.00000
     65     -12.6280      1.00000
     66     -12.5807      1.00000
     67     -12.5356      1.00000
     68     -12.0972      1.00000
     69     -11.9280      1.00000
     70     -11.8930      1.00000
     71     -11.1978      1.00000
     72     -10.9410      1.00000
     73     -10.9077      1.00000
     74     -10.6996      1.00000
     75     -10.6531      1.00000
     76     -10.6173      1.00000
     77     -10.5560      1.00000
     78     -10.5139      1.00000
     79     -10.4797      1.00000
     80     -10.4144      1.00000
     81     -10.3692      1.00000
     82     -10.3524      1.00000
     83     -10.3069      1.00000
     84     -10.2728      1.00000
     85     -10.2305      1.00000
     86     -10.1511      1.00000
     87     -10.1038      1.00000
     88      -9.9460      1.00000
     89      -9.7309      1.00000
     90      -9.7215      1.00000
     91      -9.6764      1.00000
     92      -9.6292      1.00000
     93      -9.6200      1.00000
     94      -9.5915      1.00000
     95      -9.5635      1.00000
     96      -9.4852      1.00000
     97      -9.4537      1.00000
     98      -9.3522      1.00000
     99      -9.1215      1.00000
    100      -9.0721      1.00000
    101      -9.0316      1.00000
    102      -8.8299      1.00000
    103      -8.7829      1.00000
    104      -8.7595      1.00000
    105      -8.6892      1.00000
    106      -8.6550      1.00000
    107      -8.6402      1.00000
    108      -8.6046      1.00000
    109      -8.5922      1.00000
    110      -8.5621      1.00000
    111      -8.4438      1.00000
    112      -8.4045      1.00000
    113      -8.3250      1.00000
    114      -8.2810      1.00000
    115      -8.2263      1.00000
    116      -8.0826      1.00000
    117      -8.0182      1.00000
    118      -7.9965      1.00000
    119      -7.9674      1.00000
    120      -7.9194      1.00000
    121      -7.8454      1.00000
    122      -7.8300      1.00000
    123      -7.7702      1.00000
    124      -7.7309      1.00000
    125      -7.7025      1.00000
    126      -7.6800      1.00000
    127      -7.6553      1.00000
    128      -7.3855      1.00000
    129      -7.3384      1.00000
    130      -7.2893      1.00000
    131      -7.2215      1.00000
    132      -7.1666      1.00000
    133      -7.1073      1.00000
    134      -7.0698      1.00000
    135      -7.0249      1.00000
    136      -7.0160      1.00000
    137      -7.0035      1.00000
    138      -6.9513      1.00000
    139      -6.9251      1.00000
    140      -6.8998      1.00000
    141      -6.8384      1.00000
    142      -6.8164      1.00000
    143      -6.7310      1.00000
    144      -6.7168      1.00000
    145      -6.6465      1.00000
    146      -6.6197      1.00000
    147      -6.5875      1.00000
    148      -6.5259      1.00000
    149      -6.5016      1.00000
    150      -6.4613      1.00000
    151      -6.3864      1.00000
    152      -6.3383      1.00000
    153      -6.3214      1.00000
    154      -6.2170      1.00000
    155      -6.1527      1.00000
    156      -6.0866      1.00000
    157      -6.0249      1.00000
    158      -5.9792      1.00000
    159      -5.9473      1.00000
    160      -5.8562      1.00000
    161      -5.8330      1.00000
    162      -5.7833      1.00000
    163      -5.7603      1.00000
    164      -5.7040      1.00000
    165      -5.5676      1.00000
    166      -5.4633      1.00000
    167      -5.3926      1.00000
    168      -5.2898      1.00000
    169      -5.2772      1.00000
    170      -5.1404      1.00000
    171      -5.1031      1.00000
    172      -5.0862      1.00000
    173      -5.0625      1.00000
    174      -5.0323      1.00000
    175      -4.9973      1.00000
    176      -4.9462      1.00000
    177      -4.8357      1.00000
    178      -4.7781      1.00000
    179      -4.7666      1.00000
    180      -4.7204      1.00000
    181      -4.6612      1.00000
    182      -4.5399      1.00000
    183      -4.5038      1.00000
    184      -4.3760      1.00000
    185      -4.3403      1.00000
    186      -4.2325      1.00000
    187      -4.1976      1.00000
    188      -4.0887      1.00000
    189      -4.0413      1.00000
    190      -3.9497      1.00000
    191      -3.9300      1.00000
    192      -3.8913      1.00000
    193      -3.7158      1.00000
    194      -3.6566      1.00000
    195      -3.6227      1.00000
    196      -3.5658      1.00000
    197      -3.5188      1.00000
    198      -3.4988      1.00000
    199      -3.4576      1.00000
    200      -3.4129      1.00000
    201      -3.2937      1.00000
    202      -1.6679      0.00000
    203      -0.9738      0.00000
    204      -0.9015      0.00000
    205      -0.8638      0.00000
    206      -0.8261      0.00000
    207      -0.7573      0.00000
    208      -0.7081      0.00000
    209       0.3094      0.00000
    210       0.3741      0.00000
    211       0.3974      0.00000
    212       0.5954      0.00000
    213       0.6420      0.00000
    214       0.6636      0.00000
    215       0.7161      0.00000
    216       0.7772      0.00000
    217       0.8416      0.00000
    218       0.9243      0.00000
    219       1.1106      0.00000
    220       1.1975      0.00000
    221       1.2208      0.00000
    222       1.3966      0.00000
    223       1.5167      0.00000
    224       1.5479      0.00000
    225       1.5782      0.00000
    226       1.6014      0.00000
    227       1.6314      0.00000
    228       1.6723      0.00000
    229       1.7300      0.00000
    230       1.9698      0.00000
    231       1.9936      0.00000
    232       2.0607      0.00000
    233       2.1068      0.00000
    234       2.1622      0.00000
    235       2.2118      0.00000
    236       2.2614      0.00000
    237       2.2926      0.00000
    238       2.3608      0.00000
    239       2.4064      0.00000
    240       2.5025      0.00000
    241       2.5765      0.00000
    242       2.6717      0.00000
    243       2.7511      0.00000
    244       2.7845      0.00000
    245       2.8130      0.00000
    246       2.8311      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.7644      1.00000
      2     -26.7165      1.00000
      3     -26.6947      1.00000
      4     -26.2248      1.00000
      5     -26.1356      1.00000
      6     -26.0860      1.00000
      7     -26.0752      1.00000
      8     -26.0400      1.00000
      9     -26.0209      1.00000
     10     -25.8855      1.00000
     11     -25.8414      1.00000
     12     -25.8142      1.00000
     13     -21.9423      1.00000
     14     -21.0695      1.00000
     15     -20.9635      1.00000
     16     -20.9514      1.00000
     17     -20.9482      1.00000
     18     -20.9316      1.00000
     19     -20.9049      1.00000
     20     -20.6880      1.00000
     21     -20.6513      1.00000
     22     -20.6109      1.00000
     23     -20.0823      1.00000
     24     -20.0407      1.00000
     25     -20.0012      1.00000
     26     -18.5382      1.00000
     27     -18.4758      1.00000
     28     -18.4577      1.00000
     29     -18.1646      1.00000
     30     -18.1311      1.00000
     31     -18.0895      1.00000
     32     -17.9961      1.00000
     33     -17.9678      1.00000
     34     -17.9550      1.00000
     35     -17.8790      1.00000
     36     -17.6265      1.00000
     37     -17.5950      1.00000
     38     -17.5143      1.00000
     39     -17.4674      1.00000
     40     -17.4518      1.00000
     41     -17.1616      1.00000
     42     -17.1227      1.00000
     43     -17.0797      1.00000
     44     -15.3361      1.00000
     45     -15.3148      1.00000
     46     -15.2878      1.00000
     47     -15.2661      1.00000
     48     -15.2284      1.00000
     49     -15.2103      1.00000
     50     -15.0333      1.00000
     51     -15.0006      1.00000
     52     -14.9566      1.00000
     53     -13.8514      1.00000
     54     -13.7735      1.00000
     55     -13.7598      1.00000
     56     -13.6664      1.00000
     57     -13.6349      1.00000
     58     -13.5859      1.00000
     59     -13.4461      1.00000
     60     -13.3497      1.00000
     61     -13.3389      1.00000
     62     -12.8504      1.00000
     63     -12.7713      1.00000
     64     -12.7611      1.00000
     65     -12.6475      1.00000
     66     -12.5598      1.00000
     67     -12.5540      1.00000
     68     -12.0477      1.00000
     69     -11.9587      1.00000
     70     -11.9381      1.00000
     71     -11.1071      1.00000
     72     -10.9902      1.00000
     73     -10.9404      1.00000
     74     -10.7253      1.00000
     75     -10.6312      1.00000
     76     -10.5645      1.00000
     77     -10.5510      1.00000
     78     -10.5282      1.00000
     79     -10.4636      1.00000
     80     -10.4212      1.00000
     81     -10.4011      1.00000
     82     -10.3472      1.00000
     83     -10.3065      1.00000
     84     -10.2774      1.00000
     85     -10.2288      1.00000
     86     -10.1264      1.00000
     87     -10.0469      1.00000
     88     -10.0011      1.00000
     89      -9.7287      1.00000
     90      -9.7149      1.00000
     91      -9.6701      1.00000
     92      -9.6268      1.00000
     93      -9.6083      1.00000
     94      -9.5738      1.00000
     95      -9.5472      1.00000
     96      -9.4828      1.00000
     97      -9.4482      1.00000
     98      -9.4170      1.00000
     99      -9.1195      1.00000
    100      -9.0657      1.00000
    101      -9.0350      1.00000
    102      -8.8292      1.00000
    103      -8.7824      1.00000
    104      -8.7585      1.00000
    105      -8.6665      1.00000
    106      -8.6404      1.00000
    107      -8.6141      1.00000
    108      -8.5850      1.00000
    109      -8.5458      1.00000
    110      -8.5023      1.00000
    111      -8.3817      1.00000
    112      -8.3634      1.00000
    113      -8.2885      1.00000
    114      -8.2687      1.00000
    115      -8.1923      1.00000
    116      -8.1636      1.00000
    117      -8.1460      1.00000
    118      -7.9780      1.00000
    119      -7.9276      1.00000
    120      -7.8807      1.00000
    121      -7.8653      1.00000
    122      -7.8459      1.00000
    123      -7.7604      1.00000
    124      -7.7263      1.00000
    125      -7.6812      1.00000
    126      -7.6693      1.00000
    127      -7.6592      1.00000
    128      -7.3640      1.00000
    129      -7.2908      1.00000
    130      -7.2782      1.00000
    131      -7.2392      1.00000
    132      -7.1946      1.00000
    133      -7.1910      1.00000
    134      -7.1300      1.00000
    135      -7.1235      1.00000
    136      -7.0735      1.00000
    137      -7.0176      1.00000
    138      -6.9974      1.00000
    139      -6.9715      1.00000
    140      -6.9122      1.00000
    141      -6.8959      1.00000
    142      -6.8131      1.00000
    143      -6.7267      1.00000
    144      -6.6763      1.00000
    145      -6.6359      1.00000
    146      -6.6133      1.00000
    147      -6.5895      1.00000
    148      -6.5273      1.00000
    149      -6.5174      1.00000
    150      -6.4377      1.00000
    151      -6.3517      1.00000
    152      -6.3427      1.00000
    153      -6.2671      1.00000
    154      -6.1917      1.00000
    155      -6.1807      1.00000
    156      -6.1135      1.00000
    157      -6.0774      1.00000
    158      -5.9151      1.00000
    159      -5.8610      1.00000
    160      -5.8398      1.00000
    161      -5.8153      1.00000
    162      -5.7648      1.00000
    163      -5.7068      1.00000
    164      -5.6529      1.00000
    165      -5.5998      1.00000
    166      -5.4391      1.00000
    167      -5.3552      1.00000
    168      -5.3187      1.00000
    169      -5.3071      1.00000
    170      -5.1537      1.00000
    171      -5.1226      1.00000
    172      -5.1097      1.00000
    173      -5.0676      1.00000
    174      -4.9513      1.00000
    175      -4.9233      1.00000
    176      -4.9114      1.00000
    177      -4.8874      1.00000
    178      -4.8196      1.00000
    179      -4.8049      1.00000
    180      -4.7640      1.00000
    181      -4.6906      1.00000
    182      -4.5657      1.00000
    183      -4.5273      1.00000
    184      -4.4019      1.00000
    185      -4.3531      1.00000
    186      -4.1928      1.00000
    187      -4.1268      1.00000
    188      -4.1143      1.00000
    189      -4.0359      1.00000
    190      -3.9629      1.00000
    191      -3.9208      1.00000
    192      -3.8731      1.00000
    193      -3.7116      1.00000
    194      -3.6600      1.00000
    195      -3.6421      1.00000
    196      -3.6348      1.00000
    197      -3.5508      1.00000
    198      -3.4722      1.00000
    199      -3.4704      1.00000
    200      -3.4625      1.00000
    201      -3.2952      1.00000
    202      -1.6635      0.00000
    203      -0.9473      0.00000
    204      -0.8961      0.00000
    205      -0.8769      0.00000
    206      -0.8086      0.00000
    207      -0.7582      0.00000
    208      -0.7092      0.00000
    209       0.3037      0.00000
    210       0.3654      0.00000
    211       0.3860      0.00000
    212       0.5468      0.00000
    213       0.5975      0.00000
    214       0.6246      0.00000
    215       0.6671      0.00000
    216       0.7763      0.00000
    217       0.8639      0.00000
    218       1.2263      0.00000
    219       1.2523      0.00000
    220       1.2946      0.00000
    221       1.3316      0.00000
    222       1.3613      0.00000
    223       1.4381      0.00000
    224       1.5331      0.00000
    225       1.5986      0.00000
    226       1.6099      0.00000
    227       1.6173      0.00000
    228       1.7487      0.00000
    229       1.8118      0.00000
    230       1.8480      0.00000
    231       1.9805      0.00000
    232       2.0497      0.00000
    233       2.0812      0.00000
    234       2.1130      0.00000
    235       2.1822      0.00000
    236       2.2148      0.00000
    237       2.3068      0.00000
    238       2.3255      0.00000
    239       2.3398      0.00000
    240       2.3881      0.00000
    241       2.5650      0.00000
    242       2.6328      0.00000
    243       2.6890      0.00000
    244       2.7078      0.00000
    245       2.7182      0.00000
    246       2.7752      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7542      1.00000
      2     -26.7110      1.00000
      3     -26.6829      1.00000
      4     -26.1879      1.00000
      5     -26.0757      1.00000
      6     -26.0454      1.00000
      7     -26.0011      1.00000
      8     -25.9811      1.00000
      9     -25.9662      1.00000
     10     -25.8747      1.00000
     11     -25.8353      1.00000
     12     -25.8018      1.00000
     13     -21.7820      1.00000
     14     -21.0360      1.00000
     15     -20.9285      1.00000
     16     -20.9058      1.00000
     17     -20.8937      1.00000
     18     -20.8291      1.00000
     19     -20.8206      1.00000
     20     -20.6755      1.00000
     21     -20.6418      1.00000
     22     -20.5955      1.00000
     23     -20.0637      1.00000
     24     -20.0268      1.00000
     25     -19.9775      1.00000
     26     -18.5059      1.00000
     27     -18.4580      1.00000
     28     -18.4144      1.00000
     29     -18.1424      1.00000
     30     -18.1069      1.00000
     31     -18.0642      1.00000
     32     -17.8271      1.00000
     33     -17.8143      1.00000
     34     -17.7300      1.00000
     35     -17.7154      1.00000
     36     -17.5138      1.00000
     37     -17.4729      1.00000
     38     -17.4205      1.00000
     39     -17.3356      1.00000
     40     -17.3105      1.00000
     41     -17.1654      1.00000
     42     -17.1217      1.00000
     43     -17.0812      1.00000
     44     -15.3237      1.00000
     45     -15.2731      1.00000
     46     -15.2679      1.00000
     47     -15.2275      1.00000
     48     -15.2199      1.00000
     49     -15.1841      1.00000
     50     -15.0149      1.00000
     51     -14.9896      1.00000
     52     -14.9367      1.00000
     53     -13.8217      1.00000
     54     -13.7738      1.00000
     55     -13.6619      1.00000
     56     -13.6202      1.00000
     57     -13.5906      1.00000
     58     -13.5337      1.00000
     59     -13.3410      1.00000
     60     -13.2851      1.00000
     61     -13.2551      1.00000
     62     -12.8191      1.00000
     63     -12.7741      1.00000
     64     -12.6684      1.00000
     65     -12.5794      1.00000
     66     -12.5060      1.00000
     67     -12.4844      1.00000
     68     -12.0477      1.00000
     69     -11.8446      1.00000
     70     -11.8003      1.00000
     71     -11.1450      1.00000
     72     -10.8164      1.00000
     73     -10.7893      1.00000
     74     -10.6286      1.00000
     75     -10.5944      1.00000
     76     -10.5515      1.00000
     77     -10.5002      1.00000
     78     -10.4725      1.00000
     79     -10.4717      1.00000
     80     -10.3480      1.00000
     81     -10.2999      1.00000
     82     -10.2669      1.00000
     83     -10.2489      1.00000
     84     -10.2341      1.00000
     85     -10.1806      1.00000
     86     -10.1384      1.00000
     87     -10.0608      1.00000
     88      -9.8770      1.00000
     89      -9.7240      1.00000
     90      -9.7129      1.00000
     91      -9.6647      1.00000
     92      -9.6183      1.00000
     93      -9.6109      1.00000
     94      -9.5626      1.00000
     95      -9.5218      1.00000
     96      -9.3736      1.00000
     97      -9.3536      1.00000
     98      -9.2290      1.00000
     99      -9.1021      1.00000
    100      -9.0568      1.00000
    101      -9.0108      1.00000
    102      -8.8075      1.00000
    103      -8.7693      1.00000
    104      -8.7333      1.00000
    105      -8.6605      1.00000
    106      -8.6379      1.00000
    107      -8.5831      1.00000
    108      -8.3921      1.00000
    109      -8.3163      1.00000
    110      -8.2412      1.00000
    111      -8.1849      1.00000
    112      -8.1628      1.00000
    113      -8.0546      1.00000
    114      -7.9402      1.00000
    115      -7.9117      1.00000
    116      -7.8655      1.00000
    117      -7.8241      1.00000
    118      -7.7751      1.00000
    119      -7.7029      1.00000
    120      -7.6566      1.00000
    121      -7.2882      1.00000
    122      -7.2493      1.00000
    123      -7.2122      1.00000
    124      -7.1440      1.00000
    125      -7.1085      1.00000
    126      -7.0177      1.00000
    127      -6.9499      1.00000
    128      -6.9147      1.00000
    129      -6.8901      1.00000
    130      -6.8707      1.00000
    131      -6.8530      1.00000
    132      -6.8242      1.00000
    133      -6.7237      1.00000
    134      -6.6890      1.00000
    135      -6.6515      1.00000
    136      -6.5907      1.00000
    137      -6.5875      1.00000
    138      -6.5554      1.00000
    139      -6.5246      1.00000
    140      -6.4916      1.00000
    141      -6.3981      1.00000
    142      -6.3979      1.00000
    143      -6.3378      1.00000
    144      -6.3135      1.00000
    145      -6.2958      1.00000
    146      -6.1632      1.00000
    147      -6.1550      1.00000
    148      -6.1476      1.00000
    149      -6.1024      1.00000
    150      -6.0007      1.00000
    151      -5.9455      1.00000
    152      -5.8777      1.00000
    153      -5.7612      1.00000
    154      -5.6374      1.00000
    155      -5.6165      1.00000
    156      -5.5946      1.00000
    157      -5.5282      1.00000
    158      -5.3353      1.00000
    159      -5.3030      1.00000
    160      -5.2341      1.00000
    161      -5.2135      1.00000
    162      -4.9598      1.00000
    163      -4.8494      1.00000
    164      -4.8441      1.00000
    165      -4.7486      1.00000
    166      -4.7024      1.00000
    167      -4.1777      1.00000
    168      -4.0987      1.00000
    169      -4.0674      1.00000
    170      -3.8003      1.00000
    171      -3.7619      1.00000
    172      -3.7305      1.00000
    173      -2.9676      1.00000
    174      -2.8893      1.00000
    175      -2.8169      1.00000
    176      -2.8102      1.00000
    177      -2.7804      1.00000
    178      -2.6661      0.96281
    179      -2.6404      0.03719
    180      -2.5366      0.00000
    181      -2.4265      0.00000
    182      -2.3369      0.00000
    183      -2.3301      0.00000
    184      -2.2993      0.00000
    185      -2.2880      0.00000
    186      -2.1685      0.00000
    187      -2.1616      0.00000
    188      -2.1106      0.00000
    189      -2.1026      0.00000
    190      -1.8723      0.00000
    191      -1.3796      0.00000
    192      -1.3552      0.00000
    193      -1.2464      0.00000
    194      -1.2457      0.00000
    195      -1.0715      0.00000
    196      -1.0671      0.00000
    197      -0.8565      0.00000
    198      -0.8492      0.00000
    199      -0.8141      0.00000
    200      -0.7785      0.00000
    201      -0.7576      0.00000
    202      -0.6931      0.00000
    203      -0.6766      0.00000
    204      -0.6094      0.00000
    205      -0.5924      0.00000
    206      -0.5744      0.00000
    207      -0.5133      0.00000
    208      -0.2965      0.00000
    209       0.3714      0.00000
    210       0.4330      0.00000
    211       0.4636      0.00000
    212       0.7915      0.00000
    213       0.8614      0.00000
    214       0.8979      0.00000
    215       0.9148      0.00000
    216       0.9305      0.00000
    217       0.9538      0.00000
    218       1.0051      0.00000
    219       1.1239      0.00000
    220       1.1713      0.00000
    221       1.2769      0.00000
    222       1.5608      0.00000
    223       1.5747      0.00000
    224       1.5842      0.00000
    225       1.6077      0.00000
    226       1.6490      0.00000
    227       1.6763      0.00000
    228       1.7990      0.00000
    229       1.8382      0.00000
    230       2.0833      0.00000
    231       2.1221      0.00000
    232       2.1589      0.00000
    233       2.2135      0.00000
    234       2.2248      0.00000
    235       2.2880      0.00000
    236       2.3455      0.00000
    237       2.4687      0.00000
    238       2.7417      0.00000
    239       2.7729      0.00000
    240       2.7774      0.00000
    241       2.8254      0.00000
    242       2.8571      0.00000
    243       2.8982      0.00000
    244       2.9089      0.00000
    245       2.9527      0.00000
    246       3.0437      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.7542      1.00000
      2     -26.7110      1.00000
      3     -26.6829      1.00000
      4     -26.1835      1.00000
      5     -26.0808      1.00000
      6     -26.0379      1.00000
      7     -26.0005      1.00000
      8     -25.9943      1.00000
      9     -25.9605      1.00000
     10     -25.8747      1.00000
     11     -25.8353      1.00000
     12     -25.8019      1.00000
     13     -21.7817      1.00000
     14     -21.0343      1.00000
     15     -20.9245      1.00000
     16     -20.9033      1.00000
     17     -20.8857      1.00000
     18     -20.8447      1.00000
     19     -20.8314      1.00000
     20     -20.6744      1.00000
     21     -20.6413      1.00000
     22     -20.5952      1.00000
     23     -20.0622      1.00000
     24     -20.0255      1.00000
     25     -19.9776      1.00000
     26     -18.5039      1.00000
     27     -18.4526      1.00000
     28     -18.4156      1.00000
     29     -18.1454      1.00000
     30     -18.1104      1.00000
     31     -18.0676      1.00000
     32     -17.8174      1.00000
     33     -17.7986      1.00000
     34     -17.7418      1.00000
     35     -17.7061      1.00000
     36     -17.5109      1.00000
     37     -17.4686      1.00000
     38     -17.4196      1.00000
     39     -17.3598      1.00000
     40     -17.3236      1.00000
     41     -17.1490      1.00000
     42     -17.1124      1.00000
     43     -17.0675      1.00000
     44     -15.3186      1.00000
     45     -15.2785      1.00000
     46     -15.2670      1.00000
     47     -15.2342      1.00000
     48     -15.2096      1.00000
     49     -15.1791      1.00000
     50     -15.0159      1.00000
     51     -14.9895      1.00000
     52     -14.9376      1.00000
     53     -13.8166      1.00000
     54     -13.7606      1.00000
     55     -13.6821      1.00000
     56     -13.6322      1.00000
     57     -13.6029      1.00000
     58     -13.5470      1.00000
     59     -13.3631      1.00000
     60     -13.2938      1.00000
     61     -13.2705      1.00000
     62     -12.8162      1.00000
     63     -12.7614      1.00000
     64     -12.6880      1.00000
     65     -12.5796      1.00000
     66     -12.5176      1.00000
     67     -12.4925      1.00000
     68     -12.0225      1.00000
     69     -11.8651      1.00000
     70     -11.8344      1.00000
     71     -11.0928      1.00000
     72     -10.8350      1.00000
     73     -10.8101      1.00000
     74     -10.6411      1.00000
     75     -10.5772      1.00000
     76     -10.5455      1.00000
     77     -10.5136      1.00000
     78     -10.4436      1.00000
     79     -10.4188      1.00000
     80     -10.3585      1.00000
     81     -10.3082      1.00000
     82     -10.2983      1.00000
     83     -10.2631      1.00000
     84     -10.2410      1.00000
     85     -10.1766      1.00000
     86     -10.0919      1.00000
     87     -10.0517      1.00000
     88      -9.8994      1.00000
     89      -9.7180      1.00000
     90      -9.7091      1.00000
     91      -9.6600      1.00000
     92      -9.6092      1.00000
     93      -9.6061      1.00000
     94      -9.5335      1.00000
     95      -9.4916      1.00000
     96      -9.3996      1.00000
     97      -9.3600      1.00000
     98      -9.2282      1.00000
     99      -9.1011      1.00000
    100      -9.0517      1.00000
    101      -9.0127      1.00000
    102      -8.8070      1.00000
    103      -8.7691      1.00000
    104      -8.7328      1.00000
    105      -8.6569      1.00000
    106      -8.6345      1.00000
    107      -8.5814      1.00000
    108      -8.4113      1.00000
    109      -8.3728      1.00000
    110      -8.3292      1.00000
    111      -8.1222      1.00000
    112      -8.0142      1.00000
    113      -7.9655      1.00000
    114      -7.9203      1.00000
    115      -7.8832      1.00000
    116      -7.8379      1.00000
    117      -7.7847      1.00000
    118      -7.7504      1.00000
    119      -7.6882      1.00000
    120      -7.6046      1.00000
    121      -7.3829      1.00000
    122      -7.2812      1.00000
    123      -7.1709      1.00000
    124      -7.1456      1.00000
    125      -7.0959      1.00000
    126      -7.0235      1.00000
    127      -6.9555      1.00000
    128      -6.9246      1.00000
    129      -6.8845      1.00000
    130      -6.8346      1.00000
    131      -6.8289      1.00000
    132      -6.8065      1.00000
    133      -6.7613      1.00000
    134      -6.7261      1.00000
    135      -6.7066      1.00000
    136      -6.6588      1.00000
    137      -6.6217      1.00000
    138      -6.5977      1.00000
    139      -6.5683      1.00000
    140      -6.5457      1.00000
    141      -6.5183      1.00000
    142      -6.4622      1.00000
    143      -6.4385      1.00000
    144      -6.3874      1.00000
    145      -6.3485      1.00000
    146      -6.1134      1.00000
    147      -6.0972      1.00000
    148      -6.0807      1.00000
    149      -6.0205      1.00000
    150      -5.9632      1.00000
    151      -5.9469      1.00000
    152      -5.8608      1.00000
    153      -5.7638      1.00000
    154      -5.6131      1.00000
    155      -5.5574      1.00000
    156      -5.4993      1.00000
    157      -5.4788      1.00000
    158      -5.3534      1.00000
    159      -5.2763      1.00000
    160      -5.2145      1.00000
    161      -5.1971      1.00000
    162      -5.0102      1.00000
    163      -4.8930      1.00000
    164      -4.8233      1.00000
    165      -4.7402      1.00000
    166      -4.7044      1.00000
    167      -4.1805      1.00000
    168      -4.1099      1.00000
    169      -4.0892      1.00000
    170      -3.8053      1.00000
    171      -3.7657      1.00000
    172      -3.7290      1.00000
    173      -3.0366      1.00000
    174      -2.9482      1.00000
    175      -2.9162      1.00000
    176      -2.8383      1.00000
    177      -2.7996      1.00000
    178      -2.6979      1.00000
    179      -2.5378      0.00000
    180      -2.4746      0.00000
    181      -2.4354      0.00000
    182      -2.3618      0.00000
    183      -2.3386      0.00000
    184      -2.3096      0.00000
    185      -2.2136      0.00000
    186      -2.1986      0.00000
    187      -2.1584      0.00000
    188      -2.1146      0.00000
    189      -1.9871      0.00000
    190      -1.8817      0.00000
    191      -1.4291      0.00000
    192      -1.2979      0.00000
    193      -1.2757      0.00000
    194      -1.1936      0.00000
    195      -1.0964      0.00000
    196      -1.0841      0.00000
    197      -0.8750      0.00000
    198      -0.8601      0.00000
    199      -0.8176      0.00000
    200      -0.7868      0.00000
    201      -0.7701      0.00000
    202      -0.7226      0.00000
    203      -0.6769      0.00000
    204      -0.6033      0.00000
    205      -0.5507      0.00000
    206      -0.5277      0.00000
    207      -0.4930      0.00000
    208      -0.2838      0.00000
    209       0.3672      0.00000
    210       0.4275      0.00000
    211       0.4560      0.00000
    212       0.7513      0.00000
    213       0.8140      0.00000
    214       0.8554      0.00000
    215       0.8733      0.00000
    216       0.9101      0.00000
    217       0.9701      0.00000
    218       1.0338      0.00000
    219       1.1862      0.00000
    220       1.2324      0.00000
    221       1.4363      0.00000
    222       1.5762      0.00000
    223       1.6228      0.00000
    224       1.6607      0.00000
    225       1.6709      0.00000
    226       1.6807      0.00000
    227       1.7116      0.00000
    228       1.7672      0.00000
    229       1.8271      0.00000
    230       2.0846      0.00000
    231       2.0984      0.00000
    232       2.1863      0.00000
    233       2.2216      0.00000
    234       2.3093      0.00000
    235       2.3235      0.00000
    236       2.3966      0.00000
    237       2.4183      0.00000
    238       2.5233      0.00000
    239       2.5845      0.00000
    240       2.6234      0.00000
    241       2.6848      0.00000
    242       2.7134      0.00000
    243       2.8432      0.00000
    244       2.8588      0.00000
    245       2.8979      0.00000
    246       2.9248      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.7542      1.00000
      2     -26.7109      1.00000
      3     -26.6829      1.00000
      4     -26.1788      1.00000
      5     -26.0863      1.00000
      6     -26.0233      1.00000
      7     -26.0120      1.00000
      8     -25.9999      1.00000
      9     -25.9574      1.00000
     10     -25.8748      1.00000
     11     -25.8353      1.00000
     12     -25.8019      1.00000
     13     -21.7813      1.00000
     14     -21.0323      1.00000
     15     -20.9198      1.00000
     16     -20.8867      1.00000
     17     -20.8852      1.00000
     18     -20.8670      1.00000
     19     -20.8431      1.00000
     20     -20.6733      1.00000
     21     -20.6407      1.00000
     22     -20.5949      1.00000
     23     -20.0607      1.00000
     24     -20.0241      1.00000
     25     -19.9778      1.00000
     26     -18.5018      1.00000
     27     -18.4468      1.00000
     28     -18.4170      1.00000
     29     -18.1487      1.00000
     30     -18.1137      1.00000
     31     -18.0709      1.00000
     32     -17.8069      1.00000
     33     -17.7732      1.00000
     34     -17.7610      1.00000
     35     -17.6999      1.00000
     36     -17.5057      1.00000
     37     -17.4681      1.00000
     38     -17.4202      1.00000
     39     -17.3746      1.00000
     40     -17.3385      1.00000
     41     -17.1393      1.00000
     42     -17.1008      1.00000
     43     -17.0544      1.00000
     44     -15.3147      1.00000
     45     -15.2830      1.00000
     46     -15.2655      1.00000
     47     -15.2368      1.00000
     48     -15.2028      1.00000
     49     -15.1747      1.00000
     50     -15.0170      1.00000
     51     -14.9893      1.00000
     52     -14.9386      1.00000
     53     -13.8112      1.00000
     54     -13.7312      1.00000
     55     -13.7183      1.00000
     56     -13.6454      1.00000
     57     -13.6137      1.00000
     58     -13.5610      1.00000
     59     -13.3903      1.00000
     60     -13.2968      1.00000
     61     -13.2861      1.00000
     62     -12.8132      1.00000
     63     -12.7323      1.00000
     64     -12.7224      1.00000
     65     -12.5945      1.00000
     66     -12.5093      1.00000
     67     -12.5065      1.00000
     68     -11.9879      1.00000
     69     -11.8900      1.00000
     70     -11.8726      1.00000
     71     -11.0149      1.00000
     72     -10.8821      1.00000
     73     -10.8265      1.00000
     74     -10.6672      1.00000
     75     -10.5691      1.00000
     76     -10.5208      1.00000
     77     -10.4875      1.00000
     78     -10.4115      1.00000
     79     -10.3795      1.00000
     80     -10.3672      1.00000
     81     -10.3530      1.00000
     82     -10.3086      1.00000
     83     -10.2792      1.00000
     84     -10.2493      1.00000
     85     -10.1725      1.00000
     86     -10.0724      1.00000
     87      -9.9910      1.00000
     88      -9.9533      1.00000
     89      -9.7156      1.00000
     90      -9.7045      1.00000
     91      -9.6562      1.00000
     92      -9.6043      1.00000
     93      -9.5969      1.00000
     94      -9.5122      1.00000
     95      -9.4612      1.00000
     96      -9.4149      1.00000
     97      -9.3777      1.00000
     98      -9.2529      1.00000
     99      -9.1006      1.00000
    100      -9.0469      1.00000
    101      -9.0150      1.00000
    102      -8.8063      1.00000
    103      -8.7687      1.00000
    104      -8.7321      1.00000
    105      -8.6543      1.00000
    106      -8.6318      1.00000
    107      -8.5807      1.00000
    108      -8.4120      1.00000
    109      -8.3416      1.00000
    110      -8.2899      1.00000
    111      -8.1812      1.00000
    112      -7.9601      1.00000
    113      -7.9235      1.00000
    114      -7.8655      1.00000
    115      -7.8372      1.00000
    116      -7.8072      1.00000
    117      -7.7736      1.00000
    118      -7.6800      1.00000
    119      -7.6015      1.00000
    120      -7.4773      1.00000
    121      -7.4482      1.00000
    122      -7.4259      1.00000
    123      -7.1484      1.00000
    124      -7.1062      1.00000
    125      -7.0540      1.00000
    126      -7.0377      1.00000
    127      -6.9934      1.00000
    128      -6.9721      1.00000
    129      -6.9335      1.00000
    130      -6.9212      1.00000
    131      -6.8656      1.00000
    132      -6.8271      1.00000
    133      -6.7744      1.00000
    134      -6.7669      1.00000
    135      -6.7055      1.00000
    136      -6.6783      1.00000
    137      -6.6577      1.00000
    138      -6.6472      1.00000
    139      -6.5975      1.00000
    140      -6.5773      1.00000
    141      -6.5404      1.00000
    142      -6.4947      1.00000
    143      -6.4763      1.00000
    144      -6.4244      1.00000
    145      -6.3871      1.00000
    146      -6.1179      1.00000
    147      -6.0648      1.00000
    148      -6.0464      1.00000
    149      -5.9742      1.00000
    150      -5.9569      1.00000
    151      -5.9243      1.00000
    152      -5.8592      1.00000
    153      -5.7760      1.00000
    154      -5.4988      1.00000
    155      -5.4961      1.00000
    156      -5.4619      1.00000
    157      -5.4174      1.00000
    158      -5.3471      1.00000
    159      -5.2658      1.00000
    160      -5.2049      1.00000
    161      -5.1617      1.00000
    162      -5.1206      1.00000
    163      -4.9329      1.00000
    164      -4.8079      1.00000
    165      -4.7252      1.00000
    166      -4.7059      1.00000
    167      -4.1863      1.00000
    168      -4.1255      1.00000
    169      -4.1076      1.00000
    170      -3.8107      1.00000
    171      -3.7610      1.00000
    172      -3.7283      1.00000
    173      -3.0129      1.00000
    174      -3.0009      1.00000
    175      -2.9474      1.00000
    176      -2.9400      1.00000
    177      -2.8149      1.00000
    178      -2.8040      1.00000
    179      -2.4753      0.00000
    180      -2.4266      0.00000
    181      -2.3918      0.00000
    182      -2.3583      0.00000
    183      -2.3557      0.00000
    184      -2.2895      0.00000
    185      -2.1997      0.00000
    186      -2.1877      0.00000
    187      -2.1824      0.00000
    188      -2.0801      0.00000
    189      -1.9326      0.00000
    190      -1.8932      0.00000
    191      -1.4419      0.00000
    192      -1.3124      0.00000
    193      -1.2265      0.00000
    194      -1.1508      0.00000
    195      -1.1463      0.00000
    196      -1.1056      0.00000
    197      -0.9010      0.00000
    198      -0.8741      0.00000
    199      -0.8047      0.00000
    200      -0.8014      0.00000
    201      -0.7810      0.00000
    202      -0.7494      0.00000
    203      -0.7021      0.00000
    204      -0.5688      0.00000
    205      -0.5191      0.00000
    206      -0.4916      0.00000
    207      -0.4616      0.00000
    208      -0.2704      0.00000
    209       0.3605      0.00000
    210       0.4199      0.00000
    211       0.4465      0.00000
    212       0.7083      0.00000
    213       0.7703      0.00000
    214       0.8155      0.00000
    215       0.8285      0.00000
    216       0.8702      0.00000
    217       0.9429      0.00000
    218       1.2547      0.00000
    219       1.3146      0.00000
    220       1.3412      0.00000
    221       1.5020      0.00000
    222       1.5632      0.00000
    223       1.5885      0.00000
    224       1.6268      0.00000
    225       1.6549      0.00000
    226       1.6749      0.00000
    227       1.8403      0.00000
    228       1.8746      0.00000
    229       1.9907      0.00000
    230       2.0593      0.00000
    231       2.0758      0.00000
    232       2.1140      0.00000
    233       2.1545      0.00000
    234       2.1942      0.00000
    235       2.2259      0.00000
    236       2.3485      0.00000
    237       2.3721      0.00000
    238       2.4232      0.00000
    239       2.5575      0.00000
    240       2.6629      0.00000
    241       2.6694      0.00000
    242       2.7099      0.00000
    243       2.7267      0.00000
    244       2.7471      0.00000
    245       2.7877      0.00000
    246       2.8117      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-11.785  -0.038   0.041  -0.204   0.022 -12.145  -0.037   0.040
 -0.038 -12.193  -0.026   0.012   0.037  -0.037 -12.542  -0.025
  0.041  -0.026 -12.173  -0.025  -0.053   0.040  -0.025 -12.523
 -0.204   0.012  -0.025 -12.019  -0.029  -0.198   0.012  -0.025
  0.022   0.037  -0.053  -0.029 -12.051   0.021   0.035  -0.052
-12.145  -0.037   0.040  -0.198   0.021 -12.468  -0.036   0.039
 -0.037 -12.542  -0.025   0.012   0.035  -0.036 -12.854  -0.025
  0.040  -0.025 -12.523  -0.025  -0.052   0.039  -0.025 -12.835
 -0.198   0.012  -0.025 -12.373  -0.028  -0.192   0.012  -0.024
  0.021   0.035  -0.052  -0.028 -12.404   0.021   0.034  -0.050
  0.007   0.039   0.037   0.016  -0.018   0.007   0.039   0.036
  0.014   0.074   0.069   0.030  -0.034   0.014   0.073   0.068
 -0.001  -0.003  -0.008  -0.000  -0.012  -0.001  -0.003  -0.008
 -0.000   0.013  -0.011  -0.000  -0.002  -0.000   0.013  -0.011
  0.014  -0.000   0.001  -0.008  -0.000   0.014  -0.000   0.001
 -0.001   0.001  -0.007   0.000  -0.009  -0.001   0.000  -0.007
  0.000   0.011  -0.012  -0.000  -0.004   0.000   0.010  -0.011
  0.014   0.000   0.000  -0.008  -0.000   0.014   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -9.691  -0.000  -0.027   0.087  -0.020 -10.121  -0.000  -0.026
 -0.000  -9.616  -0.046  -0.028   0.102  -0.000 -10.047  -0.045
 -0.027  -0.046  -9.632   0.001  -0.059  -0.026  -0.045 -10.062
  0.087  -0.028   0.001  -9.591  -0.005   0.085  -0.028   0.001
 -0.020   0.102  -0.059  -0.005  -9.416  -0.020   0.100  -0.058
-10.121  -0.000  -0.026   0.085  -0.020 -10.511   0.000  -0.026
 -0.000 -10.047  -0.045  -0.028   0.100   0.000 -10.438  -0.044
 -0.026  -0.045 -10.062   0.001  -0.058  -0.026  -0.044 -10.453
  0.085  -0.028   0.001 -10.023  -0.005   0.083  -0.027   0.001
 -0.020   0.100  -0.058  -0.005  -9.852  -0.020   0.098  -0.056
 -0.001  -0.004   0.002  -0.001  -0.008  -0.001  -0.004   0.001
 -0.002  -0.009   0.002  -0.003  -0.014  -0.002  -0.010   0.000
 -0.002  -0.028  -0.015  -0.001  -0.038  -0.002  -0.027  -0.014
 -0.001   0.032  -0.014   0.001   0.009  -0.001   0.031  -0.013
  0.019  -0.001   0.002  -0.010   0.000   0.019  -0.001   0.002
 -0.002  -0.033  -0.016  -0.001  -0.043  -0.002  -0.031  -0.016
 -0.001   0.036  -0.015   0.001   0.010  -0.001   0.034  -0.014
  0.021  -0.001   0.002  -0.012   0.000   0.021  -0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  5.060  -0.110  -0.552   2.141   0.654  -2.990   0.072   0.592  -2.296  -0.633  -0.237   0.010  -0.098  -0.040  -0.169   0.004
 -0.110   5.985   0.553  -0.304   1.590   0.069  -4.270  -0.538   0.312  -1.738  -0.135   0.008  -0.563   0.267  -0.036   0.024
 -0.552   0.553   4.074  -0.834   0.121   0.599  -0.541  -2.240   0.806  -0.130  -0.034   0.022  -0.027   0.106   0.056  -0.007
  2.141  -0.304  -0.834   7.544   1.182  -2.295   0.309   0.808  -5.653  -1.208  -0.423   0.022  -0.067   0.091   0.102  -0.000
  0.654   1.590   0.121   1.182   5.388  -0.630  -1.734  -0.128  -1.210  -3.723  -0.105  -0.029  -0.482   0.331   0.033   0.008
 -2.990   0.069   0.599  -2.295  -0.630   2.483  -0.067  -0.597   2.272   0.644   0.232  -0.022   0.087   0.028   0.132  -0.007
  0.072  -4.270  -0.541   0.309  -1.734  -0.067   3.780   0.544  -0.301   1.849   0.100   0.000   0.589  -0.293   0.039  -0.050
  0.592  -0.538  -2.240   0.808  -0.128  -0.597   0.544   1.644  -0.813   0.136   0.004  -0.005   0.040  -0.098  -0.060  -0.001
 -2.296   0.312   0.806  -5.653  -1.210   2.272  -0.301  -0.813   5.120   1.225   0.413  -0.040   0.067  -0.080  -0.082  -0.002
 -0.633  -1.738  -0.130  -1.208  -3.723   0.644   1.849   0.136   1.225   3.249   0.117   0.008   0.512  -0.340  -0.035  -0.039
 -0.237  -0.135  -0.034  -0.423  -0.105   0.232   0.100   0.004   0.413   0.117   1.838  -0.275  -0.160   0.091   0.001   0.031
  0.010   0.008   0.022   0.022  -0.029  -0.022   0.000  -0.005  -0.040   0.008  -0.275   0.052   0.031  -0.018  -0.000  -0.005
 -0.098  -0.563  -0.027  -0.067  -0.482   0.087   0.589   0.040   0.067   0.512  -0.160   0.031   0.226   0.009   0.019  -0.026
 -0.040   0.267   0.106   0.091   0.331   0.028  -0.293  -0.098  -0.080  -0.340   0.091  -0.018   0.009   0.237   0.033  -0.001
 -0.169  -0.036   0.056   0.102   0.033   0.132   0.039  -0.060  -0.082  -0.035   0.001  -0.000   0.019   0.033   0.253  -0.003
  0.004   0.024  -0.007  -0.000   0.008  -0.007  -0.050  -0.001  -0.002  -0.039   0.031  -0.005  -0.026  -0.001  -0.003   0.005
  0.004   0.002  -0.018  -0.004  -0.018  -0.005   0.020   0.013   0.006   0.030  -0.018   0.003  -0.001  -0.028  -0.005  -0.000
  0.024   0.003  -0.004  -0.014  -0.003  -0.014  -0.004   0.007   0.009   0.004  -0.000   0.000  -0.003  -0.005  -0.031   0.000
 total augmentation occupancy for first ion, spin component:           2
  3.424  -0.078  -0.483   1.895   0.336  -1.938   0.086   0.333  -1.296  -0.289  -0.065  -0.025  -0.025   0.021  -0.039  -0.004
 -0.078   4.516   0.366  -0.362   0.768   0.087  -2.452  -0.286   0.254  -0.540  -0.129   0.009  -0.191   0.083  -0.012  -0.038
 -0.483   0.366   3.500  -0.545   0.070   0.330  -0.281  -1.713   0.445  -0.046  -0.073   0.033  -0.002   0.043   0.018  -0.012
  1.895  -0.362  -0.545   5.621   0.757  -1.296   0.256   0.442  -3.442  -0.575  -0.119  -0.041  -0.050   0.024   0.024  -0.005
  0.336   0.768   0.070   0.757   4.051  -0.291  -0.547  -0.051  -0.576  -2.088  -0.024  -0.047  -0.161   0.117   0.011  -0.044
 -1.938   0.087   0.330  -1.296  -0.291   0.983  -0.071  -0.226   0.906   0.214   0.036   0.021   0.021  -0.010   0.027   0.004
  0.086  -2.452  -0.281   0.256  -0.547  -0.071   1.261   0.190  -0.180   0.346   0.072   0.001   0.106  -0.046   0.005   0.029
  0.333  -0.286  -1.713   0.442  -0.051  -0.226   0.190   0.786  -0.325   0.026   0.037  -0.015   0.002  -0.024  -0.007   0.007
 -1.296   0.254   0.445  -3.442  -0.576   0.906  -0.180  -0.325   2.034   0.408   0.066   0.035   0.034  -0.020  -0.017   0.004
 -0.289  -0.540  -0.046  -0.575  -2.088   0.214   0.346   0.026   0.408   1.023   0.018   0.028   0.088  -0.063  -0.005   0.030
 -0.065  -0.129  -0.073  -0.119  -0.024   0.036   0.072   0.037   0.066   0.018  -0.183   0.091   0.024  -0.014  -0.000  -0.002
 -0.025   0.009   0.033  -0.041  -0.047   0.021   0.001  -0.015   0.035   0.028   0.091  -0.020  -0.005   0.003   0.000   0.002
 -0.025  -0.191  -0.002  -0.050  -0.161   0.021   0.106   0.002   0.034   0.088   0.024  -0.005   0.015  -0.010  -0.000   0.006
  0.021   0.083   0.043   0.024   0.117  -0.010  -0.046  -0.024  -0.020  -0.063  -0.014   0.003  -0.010   0.004  -0.001  -0.001
 -0.039  -0.012   0.018   0.024   0.011   0.027   0.005  -0.007  -0.017  -0.005  -0.000   0.000  -0.000  -0.001  -0.003   0.000
 -0.004  -0.038  -0.012  -0.005  -0.044   0.004   0.029   0.007   0.004   0.030  -0.002   0.002   0.006  -0.001   0.000  -0.001
 -0.000   0.033  -0.008   0.004   0.016  -0.000  -0.022   0.003  -0.003  -0.013   0.001  -0.001  -0.001   0.006   0.000  -0.000
  0.006  -0.001   0.001  -0.003   0.000  -0.002   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001   0.006  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.326   0.410   6.045   6.781
  2        0.341   0.439   6.023   6.802
  3        0.323   0.405   6.043   6.771
  4        0.384   0.545   6.141   7.070
  5        0.326   0.410   6.045   6.781
  6        0.342   0.441   6.021   6.803
  7        0.633   0.048   0.000   0.681
  8        0.630   0.049   0.000   0.679
  9        0.632   0.048   0.000   0.680
 10        0.630   0.048   0.000   0.678
 11        0.632   0.048   0.000   0.680
 12        0.633   0.048   0.000   0.681
 13        0.633   0.048   0.000   0.681
 14        0.630   0.049   0.000   0.679
 15        0.632   0.048   0.000   0.680
 16        0.630   0.048   0.000   0.678
 17        0.632   0.048   0.000   0.680
 18        0.633   0.048   0.000   0.681
 19        0.626   0.118   0.000   0.744
 20        0.868   1.794   0.000   2.662
 21        0.866   1.790   0.000   2.656
 22        0.865   1.790   0.000   2.655
 23        0.862   1.784   0.000   2.646
 24        0.866   1.791   0.000   2.656
 25        0.866   1.797   0.000   2.663
 26        0.866   1.790   0.000   2.656
 27        0.868   1.794   0.000   2.662
 28        0.862   1.783   0.000   2.644
 29        0.865   1.790   0.000   2.655
 30        0.866   1.791   0.000   2.656
 31        0.866   1.796   0.000   2.662
 32        0.865   1.802   0.000   2.667
 33        0.862   1.796   0.000   2.659
 34        0.862   1.797   0.000   2.659
 35        0.862   1.789   0.000   2.651
 36        0.862   1.797   0.000   2.659
 37        0.863   1.796   0.000   2.659
 38        0.862   1.796   0.000   2.659
 39        0.865   1.803   0.000   2.669
 40        0.862   1.796   0.000   2.659
 41        0.861   1.790   0.000   2.651
 42        0.862   1.797   0.000   2.659
 43        0.862   1.796   0.000   2.659
 44        0.852   1.739   0.000   2.592
 45        0.851   1.735   0.000   2.586
 46        0.852   1.737   0.000   2.589
 47        0.850   1.733   0.000   2.582
 48        0.851   1.736   0.000   2.587
 49        0.851   1.737   0.000   2.588
 50        0.851   1.735   0.000   2.586
 51        0.853   1.739   0.000   2.592
 52        0.851   1.737   0.000   2.589
 53        0.850   1.732   0.000   2.582
 54        0.851   1.736   0.000   2.587
 55        0.851   1.737   0.000   2.588
 56        1.248   2.607   0.000   3.855
 57        1.249   2.615   0.000   3.864
 58        1.248   2.603   0.000   3.851
 59        1.245   2.606   0.000   3.851
 60        1.248   2.606   0.000   3.854
 61        1.247   2.611   0.000   3.858
 62        1.248   2.607   0.000   3.855
 63        1.248   2.616   0.000   3.864
 64        1.248   2.603   0.000   3.851
 65        1.242   2.607   0.000   3.849
 66        1.248   2.606   0.000   3.854
 67        1.247   2.612   0.000   3.859
 68        1.256   2.572   0.000   3.828
 69        1.255   2.582   0.000   3.837
 70        1.255   2.573   0.000   3.828
 71        1.255   2.586   0.000   3.841
 72        1.256   2.573   0.000   3.828
 73        1.249   2.568   0.000   3.817
 74        1.598   3.533   0.000   5.131
 75        1.598   3.533   0.000   5.131
 76        1.597   3.533   0.000   5.131
 77        1.599   3.529   0.000   5.128
 78        1.598   3.533   0.000   5.131
 79        1.600   3.527   0.000   5.127
 80        1.560   3.584   0.000   5.145
 81        1.559   3.580   0.000   5.140
 82        1.560   3.585   0.000   5.145
 83        1.559   3.580   0.000   5.139
 84        1.560   3.583   0.000   5.142
 85        1.560   3.583   0.000   5.143
 86        1.574   3.483   0.000   5.057
------------------------------------------------
tot       84.213 160.144  36.318 280.675
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.038   3.441   3.500
  2        0.020   0.039   3.494   3.552
  3        0.020   0.037   3.447   3.505
  4        0.031   0.013   2.313   2.357
  5        0.021   0.038   3.442   3.501
  6        0.020   0.038   3.499   3.557
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.001   0.002   0.000   0.003
 20        0.002   0.011   0.000   0.012
 21        0.002   0.010   0.000   0.012
 22        0.002   0.009   0.000   0.012
 23        0.001   0.003   0.000   0.004
 24        0.002   0.009   0.000   0.011
 25        0.001   0.005   0.000   0.006
 26        0.002   0.010   0.000   0.012
 27        0.002   0.011   0.000   0.013
 28        0.001   0.002   0.000   0.003
 29        0.002   0.009   0.000   0.011
 30        0.002   0.009   0.000   0.011
 31        0.001   0.005   0.000   0.007
 32        0.000  -0.000   0.000  -0.000
 33        0.000   0.001   0.000   0.001
 34        0.000   0.002   0.000   0.002
 35        0.001   0.004   0.000   0.005
 36        0.000   0.001   0.000   0.002
 37        0.000   0.003   0.000   0.003
 38        0.000   0.001   0.000   0.001
 39        0.000   0.001   0.000   0.001
 40        0.000   0.002   0.000   0.002
 41        0.001   0.004   0.000   0.005
 42        0.000   0.001   0.000   0.002
 43        0.000   0.003   0.000   0.003
 44        0.000   0.007   0.000   0.007
 45        0.000   0.004   0.000   0.004
 46        0.000   0.003   0.000   0.003
 47        0.000   0.001   0.000   0.001
 48        0.000   0.003   0.000   0.003
 49        0.000   0.000   0.000   0.000
 50        0.000   0.004   0.000   0.004
 51        0.000   0.008   0.000   0.008
 52        0.000   0.003   0.000   0.003
 53        0.000  -0.000   0.000  -0.000
 54        0.000   0.003   0.000   0.003
 55        0.000   0.001   0.000   0.001
 56        0.009   0.025   0.000   0.034
 57        0.010   0.015   0.000   0.025
 58        0.009   0.026   0.000   0.035
 59       -0.001   0.004   0.000   0.003
 60        0.009   0.025   0.000   0.034
 61        0.010   0.031   0.000   0.042
 62        0.009   0.025   0.000   0.034
 63        0.010   0.019   0.000   0.030
 64        0.009   0.025   0.000   0.035
 65       -0.002  -0.001   0.000  -0.003
 66        0.009   0.025   0.000   0.034
 67        0.010   0.031   0.000   0.041
 68        0.014   0.029   0.000   0.043
 69        0.015   0.030   0.000   0.045
 70        0.014   0.029   0.000   0.043
 71        0.015   0.032   0.000   0.047
 72        0.014   0.029   0.000   0.043
 73       -0.002  -0.013   0.000  -0.015
 74        0.008   0.135   0.000   0.143
 75        0.008   0.137   0.000   0.145
 76        0.008   0.134   0.000   0.142
 77        0.008   0.154   0.000   0.162
 78        0.008   0.135   0.000   0.143
 79        0.008   0.160   0.000   0.168
 80        0.000   0.009   0.000   0.009
 81        0.000   0.006   0.000   0.006
 82        0.000   0.010   0.000   0.010
 83        0.000   0.007   0.000   0.007
 84        0.000   0.004   0.000   0.004
 85        0.000   0.004   0.000   0.004
 86        0.003   0.092   0.000   0.095
------------------------------------------------
tot        0.380   1.733  19.635  21.749
 
    FORLOC:  cpu time    0.0797: real time    0.0797
    FORNL :  cpu time    9.4981: real time    9.5242
    STRESS:  cpu time   12.3890: real time   12.4225
    FORCOR:  cpu time    0.6629: real time    0.6663
    OFIELD:  cpu time    0.0015: real time    0.0015

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

         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)   -6.42814

 E6    (eV) :    -4.3151
 E8    (eV) :    -2.1130
 % E8        : 32.87
    FORVDW:  cpu time    0.3258: real time    0.3263

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   211.68468   211.68468   211.68468
  Ewald   47547.20466 -2039.23244 -2956.89133  -410.42654  -120.09915   -43.56742
  Hartree 51410.25123  4585.32375  3520.52691  -301.19198  -116.38442   -15.43511
  E(xc)   -1569.55117 -1574.84797 -1574.07141     0.03259     0.00448    -0.09884
  Local  ************ -7370.12776 -5369.31694   701.16481   238.14453    51.37763
  n-local  -224.58738  -201.94761  -195.60164     0.23773    -0.36763     0.18372
  augment   179.66644   171.45981   165.81971    -0.74633     0.02613     0.34408
  Kinetic  6142.47001  6214.63539  6196.01320    13.45312    -1.36130     7.23376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.72091    -2.66596    -2.68916     0.04202     0.00144    -0.00312
  -------------------------------------------------------------------------------------
  Total      -1.82685    -5.71812    -4.52597     2.56541    -0.03593     0.03471
  in kB      -0.80916    -2.53269    -2.00466     1.13628    -0.01591     0.01537
  external pressure =       -1.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3617.27
      direct lattice vectors                 reciprocal lattice vectors
     8.115760000  0.000000000  0.000000000     0.123217049  0.014695797  0.025451951
    -2.705670579 22.685720376  0.000000000     0.000000000  0.044080593  0.025447117
    -2.705615076-11.342019704 19.647135592     0.000000000  0.000000000  0.050898005

  length of vectors
     8.115760000 22.846500000 22.846700000     0.126673634  0.050898471  0.050898005


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.118E+01 -.364E+03 0.213E+03   -.115E+01 0.361E+03 -.211E+03   -.323E-01 0.311E+01 -.174E+01
   0.264E+02 0.394E+03 -.245E+03   -.256E+02 -.392E+03 0.243E+03   -.863E+00 -.260E+01 0.224E+01
   0.473E+00 -.780E+00 -.425E+03   -.464E+00 0.743E+00 0.422E+03   -.117E-01 0.386E-01 0.361E+01
   0.739E+01 0.111E+02 0.263E+03   -.770E+01 -.106E+02 -.266E+03   0.262E+00 -.463E+00 0.287E+01
   -.160E+01 0.363E+03 0.213E+03   0.155E+01 -.361E+03 -.211E+03   0.617E-01 -.306E+01 -.176E+01
   -.273E+02 -.388E+03 -.251E+03   0.266E+02 0.386E+03 0.249E+03   0.765E+00 0.224E+01 0.235E+01
   0.650E+02 -.572E+02 0.400E+02   -.704E+02 0.585E+02 -.421E+02   0.537E+01 -.128E+01 0.210E+01
   -.629E+02 0.650E+02 -.377E+02   0.683E+02 -.663E+02 0.398E+02   -.542E+01 0.125E+01 -.207E+01
   0.653E+02 -.515E+01 -.698E+02   -.707E+02 0.620E+01 0.720E+02   0.536E+01 -.105E+01 -.222E+01
   -.635E+02 -.767E+01 0.738E+02   0.689E+02 0.639E+01 -.761E+02   -.536E+01 0.129E+01 0.227E+01
   0.651E+02 0.628E+02 0.313E+02   -.705E+02 -.653E+02 -.315E+02   0.537E+01 0.245E+01 0.125E+00
   -.646E+02 -.637E+02 -.370E+02   0.700E+02 0.661E+02 0.371E+02   -.537E+01 -.246E+01 -.138E+00
   -.650E+02 0.570E+02 0.400E+02   0.704E+02 -.583E+02 -.421E+02   -.537E+01 0.128E+01 0.210E+01
   0.626E+02 -.654E+02 -.373E+02   -.680E+02 0.667E+02 0.394E+02   0.542E+01 -.127E+01 -.206E+01
   -.653E+02 0.499E+01 -.699E+02   0.706E+02 -.605E+01 0.721E+02   -.536E+01 0.106E+01 -.222E+01
   0.647E+02 0.748E+01 0.725E+02   -.701E+02 -.634E+01 -.747E+02   0.539E+01 -.114E+01 0.219E+01
   -.651E+02 -.628E+02 0.313E+02   0.705E+02 0.653E+02 -.315E+02   -.537E+01 -.245E+01 0.126E+00
   0.646E+02 0.637E+02 -.369E+02   -.700E+02 -.662E+02 0.371E+02   0.537E+01 0.244E+01 -.145E+00
   -.735E+02 0.192E+02 0.136E+03   0.805E+02 -.217E+02 -.139E+03   -.705E+01 0.256E+01 0.313E+01
   -.678E+02 0.227E+03 0.304E+02   0.672E+02 -.230E+03 -.327E+02   0.556E+00 0.314E+01 0.232E+01
   0.660E+02 -.203E+03 -.308E+02   -.654E+02 0.206E+03 0.330E+02   -.609E+00 -.304E+01 -.226E+01
   0.684E+02 0.128E+03 -.161E+03   -.678E+02 -.132E+03 0.162E+03   -.606E+00 0.345E+01 -.149E+01
   -.509E+02 -.163E+03 0.154E+03   0.504E+02 0.167E+03 -.156E+03   0.512E+00 -.372E+01 0.192E+01
   0.671E+02 0.743E+02 0.195E+03   -.665E+02 -.739E+02 -.199E+03   -.608E+00 -.436E+00 0.377E+01
   -.670E+02 -.730E+02 -.219E+03   0.663E+02 0.725E+02 0.222E+03   0.647E+00 0.444E+00 -.381E+01
   -.660E+02 0.203E+03 -.308E+02   0.653E+02 -.206E+03 0.331E+02   0.602E+00 0.308E+01 -.228E+01
   0.675E+02 -.225E+03 0.316E+02   -.668E+02 0.228E+03 -.340E+02   -.643E+00 -.312E+01 0.239E+01
   0.536E+02 0.165E+03 0.152E+03   -.530E+02 -.169E+03 -.154E+03   -.542E+00 0.384E+01 0.168E+01
   -.685E+02 -.129E+03 -.161E+03   0.679E+02 0.132E+03 0.162E+03   0.608E+00 -.342E+01 -.147E+01
   -.671E+02 -.748E+02 0.195E+03   0.664E+02 0.743E+02 -.199E+03   0.606E+00 0.436E+00 0.377E+01
   0.672E+02 0.754E+02 -.218E+03   -.665E+02 -.749E+02 0.222E+03   -.643E+00 -.455E+00 -.383E+01
   -.144E+03 0.178E+03 -.728E+02   0.147E+03 -.179E+03 0.743E+02   -.328E+01 0.743E+00 -.146E+01
   0.146E+03 -.150E+03 0.774E+02   -.149E+03 0.151E+03 -.787E+02   0.298E+01 -.573E+00 0.130E+01
   0.148E+03 0.962E+01 -.170E+03   -.151E+03 -.885E+01 0.171E+03   0.296E+01 -.773E+00 -.120E+01
   -.136E+03 -.540E+02 0.176E+03   0.140E+03 0.531E+02 -.178E+03   -.342E+01 0.898E+00 0.135E+01
   0.147E+03 0.142E+03 0.974E+02   -.150E+03 -.143E+03 -.973E+02   0.297E+01 0.142E+01 -.104E+00
   -.146E+03 -.143E+03 -.119E+03   0.149E+03 0.144E+03 0.119E+03   -.297E+01 -.143E+01 0.119E+00
   -.146E+03 0.150E+03 0.775E+02   0.149E+03 -.150E+03 -.788E+02   -.298E+01 0.605E+00 0.128E+01
   0.143E+03 -.178E+03 -.717E+02   -.147E+03 0.179E+03 0.732E+02   0.329E+01 -.719E+00 -.146E+01
   -.148E+03 -.103E+02 -.170E+03   0.151E+03 0.950E+01 0.172E+03   -.297E+01 0.805E+00 -.119E+01
   0.139E+03 0.533E+02 0.175E+03   -.142E+03 -.526E+02 -.177E+03   0.328E+01 -.688E+00 0.124E+01
   -.147E+03 -.142E+03 0.974E+02   0.150E+03 0.143E+03 -.973E+02   -.297E+01 -.142E+01 -.103E+00
   0.146E+03 0.144E+03 -.119E+03   -.149E+03 -.145E+03 0.119E+03   0.297E+01 0.143E+01 0.113E+00
   -.452E+02 0.564E+02 -.342E+02   0.431E+02 -.501E+02 0.368E+02   0.215E+01 -.637E+01 -.265E+01
   0.462E+02 -.276E+02 0.436E+02   -.442E+02 0.212E+02 -.461E+02   -.209E+01 0.637E+01 0.254E+01
   0.474E+02 -.258E+02 -.460E+02   -.454E+02 0.312E+02 0.417E+02   -.200E+01 -.546E+01 0.426E+01
   -.460E+02 -.817E+01 0.577E+02   0.442E+02 0.271E+01 -.533E+02   0.186E+01 0.549E+01 -.438E+01
   0.469E+02 0.517E+02 0.719E+01   -.448E+02 -.507E+02 -.442E+00   -.205E+01 -.967E+00 -.680E+01
   -.470E+02 -.520E+02 -.278E+02   0.450E+02 0.510E+02 0.210E+02   0.206E+01 0.975E+00 0.682E+01
   -.460E+02 0.265E+02 0.440E+02   0.440E+02 -.203E+02 -.465E+02   0.207E+01 -.632E+01 0.252E+01
   0.449E+02 -.570E+02 -.334E+02   -.427E+02 0.506E+02 0.361E+02   -.218E+01 0.643E+01 -.266E+01
   -.478E+02 0.248E+02 -.465E+02   0.458E+02 -.303E+02 0.423E+02   0.199E+01 0.549E+01 0.427E+01
   0.461E+02 0.717E+01 0.569E+02   -.442E+02 -.182E+01 -.526E+02   -.192E+01 -.539E+01 -.435E+01
   -.469E+02 -.518E+02 0.716E+01   0.449E+02 0.509E+02 -.407E+00   0.204E+01 0.961E+00 -.680E+01
   0.470E+02 0.528E+02 -.277E+02   -.450E+02 -.518E+02 0.209E+02   -.207E+01 -.961E+00 0.683E+01
   0.145E+03 -.248E+03 0.708E+02   -.169E+03 0.248E+03 -.846E+02   0.241E+02 -.155E+00 0.138E+02
   -.149E+03 0.264E+03 -.780E+02   0.174E+03 -.265E+03 0.915E+02   -.247E+02 0.895E+00 -.135E+02
   0.149E+03 0.661E+02 -.252E+03   -.173E+03 -.545E+02 0.259E+03   0.244E+02 -.116E+02 -.730E+01
   -.971E+02 -.105E+03 0.197E+03   0.120E+03 0.948E+02 -.204E+03   -.229E+02 0.104E+02 0.665E+01
   0.145E+03 0.184E+03 0.184E+03   -.170E+03 -.196E+03 -.178E+03   0.242E+02 0.121E+02 -.654E+01
   -.143E+03 -.176E+03 -.213E+03   0.168E+03 0.188E+03 0.207E+03   -.245E+02 -.120E+02 0.635E+01
   -.144E+03 0.248E+03 0.706E+02   0.168E+03 -.248E+03 -.843E+02   -.241E+02 0.181E+00 0.138E+02
   0.147E+03 -.262E+03 -.780E+02   -.171E+03 0.263E+03 0.913E+02   0.245E+02 -.833E+00 -.134E+02
   -.149E+03 -.663E+02 -.252E+03   0.173E+03 0.547E+02 0.260E+03   -.245E+02 0.117E+02 -.731E+01
   0.987E+02 0.110E+03 0.199E+03   -.121E+03 -.100E+03 -.205E+03   0.223E+02 -.101E+02 0.605E+01
   -.145E+03 -.185E+03 0.185E+03   0.169E+03 0.197E+03 -.178E+03   -.242E+02 -.121E+02 -.654E+01
   0.143E+03 0.181E+03 -.213E+03   -.167E+03 -.193E+03 0.206E+03   0.244E+02 0.120E+02 0.630E+01
   -.218E+01 -.564E+01 -.340E+01   0.238E+01 -.183E+02 -.103E+02   -.194E+00 0.240E+02 0.137E+02
   -.233E+02 0.115E+02 -.201E+02   0.239E+02 0.125E+02 0.340E+02   -.639E+00 -.241E+02 -.139E+02
   0.211E+01 0.528E+01 -.355E+01   -.230E+01 0.186E+02 -.101E+02   0.190E+00 -.239E+02 0.137E+02
   0.221E+02 -.108E+02 -.229E+02   -.227E+02 -.128E+02 0.368E+02   0.547E+00 0.237E+02 -.140E+02
   0.786E-01 -.116E+00 0.724E+01   -.633E-01 0.953E-01 0.203E+02   -.151E-01 0.206E-01 -.276E+02
   0.582E+00 0.202E+01 -.332E+02   -.665E+00 -.188E+01 0.653E+01   0.842E-01 -.135E+00 0.268E+02
   -.754E-01 0.925E-01 0.473E+03   0.757E-01 -.961E-01 -.476E+03   -.841E-04 0.362E-02 0.274E+01
   -.185E+00 0.320E+01 -.504E+03   0.183E+00 -.321E+01 0.507E+03   0.465E-03 0.110E-01 -.273E+01
   0.166E+01 -.403E+03 -.238E+03   -.164E+01 0.405E+03 0.239E+03   -.209E-01 -.240E+01 -.137E+01
   -.823E+00 0.497E+03 0.124E+03   0.146E+01 -.499E+03 -.125E+03   -.644E+00 0.201E+01 0.121E+01
   -.191E+01 0.402E+03 -.238E+03   0.190E+01 -.404E+03 0.239E+03   0.187E-01 0.241E+01 -.137E+01
   0.566E+01 -.507E+03 0.104E+03   -.634E+01 0.509E+03 -.105E+03   0.689E+00 -.196E+01 0.121E+01
   -.273E+03 0.125E+03 -.175E+03   0.315E+03 -.134E+03 0.192E+03   -.420E+02 0.924E+01 -.171E+02
   0.268E+03 -.831E+02 0.200E+03   -.309E+03 0.929E+02 -.218E+03   0.413E+02 -.983E+01 0.181E+02
   0.273E+03 -.126E+03 -.175E+03   -.315E+03 0.135E+03 0.193E+03   0.420E+02 -.909E+01 -.173E+02
   -.268E+03 0.825E+02 0.200E+03   0.309E+03 -.926E+02 -.218E+03   -.413E+02 0.101E+02 0.179E+02
   -.272E+03 -.214E+03 -.143E+02   0.314E+03 0.234E+03 0.142E+02   -.416E+02 -.199E+02 0.158E+00
   0.272E+03 0.214E+03 -.143E+02   -.314E+03 -.234E+03 0.142E+02   0.417E+02 0.199E+02 0.127E+00
   0.326E+02 -.265E+02 0.676E+03   -.672E+02 0.415E+02 -.682E+03   0.346E+02 -.151E+02 0.642E+01
 -----------------------------------------------------------------------------------------------
   -.265E+02 0.119E+02 -.161E+02   0.995E-12 0.995E-12 0.000E+00   0.265E+02 -.119E+02 0.161E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.70123      0.89604      6.01977        -0.000926     -0.000840     -0.000747
     -0.02437     10.38762     13.63095         0.000797     -0.001635     -0.000648
      0.00245      0.00182      7.58018         0.000003      0.000118      0.000108
      2.71333     11.35249     11.94189        -0.001489      0.005711      0.002918
      5.41429     -0.89564      6.02052         0.001337      0.001475     -0.000750
     -2.67431     12.30903     13.63772        -0.000187      0.001973      0.001646
      3.09764      4.21350      7.70304        -0.003733      0.001712     -0.003360
     -0.50391      7.19758     11.94884        -0.002923      0.000150     -0.001084
      0.45085     -3.17015      9.60818         0.004325     -0.001036     -0.002028
      2.36497     14.40268     10.06425         0.004883     -0.004999      0.002384
      5.83035     -1.08057      2.28923         0.000099     -0.001188      0.000989
     -3.12743     12.42501     17.26531        -0.000470      0.000716     -0.001492
      5.02005     -4.20944      7.70470         0.003357     -0.001882     -0.004637
     -2.20403     15.49508     11.94429         0.006564     -0.000078      0.002709
     -0.44963      3.17175      9.60693        -0.003819      0.003022     -0.001045
      3.03539      8.26727     10.07511        -0.004708      0.003545      0.005773
      2.28510      1.08421      2.28851        -0.000634      0.000890      0.000756
      0.41862     10.26324     17.26733         0.001185     -0.002992     -0.002267
      3.57934     11.17671      9.78194        -0.013491     -0.025406      0.001153
     -2.15642      8.62869     11.89226        -0.002105      0.000411     -0.000607
      4.75209      2.77623      7.77655        -0.002728      0.000781     -0.003518
      2.07998     -2.47441      8.31379         0.002895     -0.001822     -0.002718
      0.73811     13.74904     11.37583         0.002917      0.000769      0.003013
     -0.64241     -0.30430      3.51710        -0.000040     -0.000616      0.000533
      3.34521     11.64399     16.03698        -0.000611     -0.003267      0.001310
      3.36492     -2.77295      7.77796         0.002593     -0.000308     -0.004506
     -0.55167     14.06195     11.89215         0.004325      0.000246      0.000104
      4.67060      8.94118     11.37461        -0.002665      0.002419      0.001209
      6.03668      2.47747      8.31266        -0.002747      0.002442     -0.001923
      0.64217      0.30859      3.51693        -0.000325      0.000218      0.000280
      2.06243     11.04042     16.03710         0.002816     -0.001536      0.000923
     -1.49267      7.43732     11.56460        -0.002394      0.000510     -0.000797
      4.08358      3.97219      8.09405        -0.003255      0.001352     -0.002458
      1.43663     -3.36455      9.19050         0.003823     -0.001862     -0.001590
      1.38726     14.62543     10.48473         0.006441     -0.000552      0.002827
      6.81672     -0.62238      2.31550        -0.000269     -0.000748      0.001559
     -4.11310     11.96595     17.23732         0.002410      0.000370      0.002036
      4.03400     -3.96849      8.09557         0.003263     -0.000866     -0.003763
     -1.21521     15.25269     11.56223         0.003068      0.002152      0.000270
     -1.43528      3.36743      9.18954        -0.003720      0.002544     -0.001046
      4.02166      8.06106     10.48599        -0.003336      0.001095      0.003231
      1.29863      0.62624      2.31507        -0.000278      0.000906      0.001702
      1.40513     10.72039     17.23805        -0.001285     -0.002457      0.001775
     -2.13795      6.58500     10.69271        -0.004907      0.000713     -0.001499
      4.72696      4.84116      8.95617        -0.005674      0.000792     -0.001781
      2.10729     -4.53500      9.49854         0.005214     -0.001596     -0.002172
      0.71782     15.79377     10.15652         0.005124      0.000182      0.000796
      7.47326     -0.30783      1.13945        -0.000428     -0.000041      0.001082
     -4.77029     11.65279     18.41324        -0.001525     -0.000834      0.002519
      3.39134     -4.83863      8.95752         0.005336     -0.000716     -0.002200
     -0.56642     16.10358     10.69242         0.006780     -0.000088     -0.001765
     -2.10549      4.53808      9.49742        -0.005307      0.002772     -0.000973
      4.69384      6.89377     10.15552        -0.004808      0.001914      0.001163
      0.64195      0.31107      1.13918        -0.000089      0.000056      0.001154
      2.06279     11.03487     18.41351         0.001371      0.000537      0.002289
      4.39609      1.72392      6.97577        -0.002939      0.001419     -0.004045
     -1.77241      9.66649     12.69430        -0.001625      0.003324     -0.001474
      1.70556     -1.25468      7.81272         0.004266     -0.002727     -0.003623
      1.08962     12.53394     11.91708         0.003733      0.002584      0.002903
      7.10865     -0.47642      4.82645        -0.000198     -0.000107      0.000794
     -4.40605     11.81087     14.72877         0.002966     -0.003840      0.002727
      3.72040     -1.72072      6.97675         0.004041     -0.000918     -0.004674
     -0.93384     13.02677     12.69835         0.001734      0.000918      0.000296
     -1.70507      1.25733      7.81214        -0.003715      0.003172     -0.003318
      4.32259     10.16460     11.90709        -0.002365      0.004016     -0.001741
      1.00710      0.48029      4.82630        -0.000133     -0.000020      0.000200
      1.69839     10.87408     14.72844         0.001158     -0.003100      0.002627
      5.40772      0.84947      7.02607        -0.001740      0.002462     -0.002639
     -2.76439     10.55656     12.66517        -0.001252      0.005063     -0.001483
      2.70848     -0.84626      7.02656         0.002425     -0.001827     -0.002704
      0.06546     12.14227     12.67471         0.002721      0.000420      0.001951
      0.00013      0.00158      5.56631         0.000183     -0.000083      0.001338
      2.70350     11.34436     13.97938         0.001427     -0.002252      0.003748
      4.05759      0.00065      4.23439         0.000116      0.000060     -0.001694
     -1.35373     11.34069     15.41014        -0.001484     -0.001918      0.000665
      1.34799      1.99254      7.69868         0.000145     -0.003234      0.003225
      1.32151      9.12578     12.21287         0.002053      0.003568     -0.001286
     -1.34686     -1.98781      7.69748         0.000573      0.003847      0.003327
     -4.01302     13.59949     12.26132        -0.005135      0.007355      0.014669
     -1.48173      5.41977     10.35487        -0.015687      0.001272      0.000130
      4.07968      6.01984      9.27847        -0.014989      0.003193     -0.000503
      1.48390     -5.41536     10.35538         0.015701     -0.000601     -0.001553
      1.33252     16.66997      9.27937         0.013720     -0.003248     -0.004192
     -1.42669    -10.72639     19.60030        -0.001949      0.002912      0.002154
      1.42470     10.73044     19.60097         0.000584     -0.003094      0.001701
      2.72783     11.49290     10.13950        -0.004382     -0.003746     -0.004360
 -----------------------------------------------------------------------------------
    total drift:                                0.005506     -0.000849     -0.007409


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -633.98764243 eV

  energy  without entropy=     -633.98735533  energy(sigma->0) =     -633.98749888
 


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


    POTLOK:  cpu time    0.7936: real time    0.7996


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


 stress matrix after NEB project (eV)
     -1.82685      2.56541      0.03471
      2.56541     -5.71812     -0.03593
      0.03471     -0.03593     -4.52597
  FORCES: max atom, RMS     0.028789    0.006498
  FORCE total and by dimension    0.060262    0.025406
  Stress total and by dimension    8.347834    5.718120
 writing wavefunctions
     LOOP+:  cpu time  111.0321: real time  111.4576
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.326   0.410   6.045   6.781
  2        0.341   0.439   6.023   6.802
  3        0.323   0.405   6.043   6.771
  4        0.384   0.545   6.141   7.070
  5        0.326   0.410   6.045   6.781
  6        0.342   0.441   6.021   6.803
  7        0.633   0.048   0.000   0.681
  8        0.630   0.049   0.000   0.679
  9        0.632   0.048   0.000   0.680
 10        0.630   0.048   0.000   0.678
 11        0.632   0.048   0.000   0.680
 12        0.633   0.048   0.000   0.681
 13        0.633   0.048   0.000   0.681
 14        0.630   0.049   0.000   0.679
 15        0.632   0.048   0.000   0.680
 16        0.630   0.048   0.000   0.678
 17        0.632   0.048   0.000   0.680
 18        0.633   0.048   0.000   0.681
 19        0.626   0.118   0.000   0.744
 20        0.868   1.794   0.000   2.662
 21        0.866   1.790   0.000   2.656
 22        0.865   1.790   0.000   2.655
 23        0.862   1.784   0.000   2.646
 24        0.866   1.791   0.000   2.656
 25        0.866   1.797   0.000   2.663
 26        0.866   1.790   0.000   2.656
 27        0.868   1.794   0.000   2.662
 28        0.862   1.783   0.000   2.644
 29        0.865   1.790   0.000   2.655
 30        0.866   1.791   0.000   2.656
 31        0.866   1.796   0.000   2.662
 32        0.865   1.802   0.000   2.667
 33        0.862   1.796   0.000   2.659
 34        0.862   1.797   0.000   2.659
 35        0.862   1.789   0.000   2.651
 36        0.862   1.797   0.000   2.659
 37        0.863   1.796   0.000   2.659
 38        0.862   1.796   0.000   2.659
 39        0.865   1.803   0.000   2.669
 40        0.862   1.796   0.000   2.659
 41        0.861   1.790   0.000   2.651
 42        0.862   1.797   0.000   2.659
 43        0.862   1.796   0.000   2.659
 44        0.852   1.739   0.000   2.592
 45        0.851   1.735   0.000   2.586
 46        0.852   1.737   0.000   2.589
 47        0.850   1.733   0.000   2.582
 48        0.851   1.736   0.000   2.587
 49        0.851   1.737   0.000   2.588
 50        0.851   1.735   0.000   2.586
 51        0.853   1.739   0.000   2.592
 52        0.851   1.737   0.000   2.589
 53        0.850   1.732   0.000   2.582
 54        0.851   1.736   0.000   2.587
 55        0.851   1.737   0.000   2.588
 56        1.248   2.607   0.000   3.855
 57        1.249   2.615   0.000   3.864
 58        1.248   2.603   0.000   3.851
 59        1.245   2.606   0.000   3.851
 60        1.248   2.606   0.000   3.854
 61        1.247   2.611   0.000   3.858
 62        1.248   2.607   0.000   3.855
 63        1.248   2.616   0.000   3.864
 64        1.248   2.603   0.000   3.851
 65        1.242   2.607   0.000   3.849
 66        1.248   2.606   0.000   3.854
 67        1.247   2.612   0.000   3.859
 68        1.256   2.572   0.000   3.828
 69        1.255   2.582   0.000   3.837
 70        1.255   2.573   0.000   3.828
 71        1.255   2.586   0.000   3.841
 72        1.256   2.573   0.000   3.828
 73        1.249   2.568   0.000   3.817
 74        1.598   3.533   0.000   5.131
 75        1.598   3.533   0.000   5.131
 76        1.597   3.533   0.000   5.131
 77        1.599   3.529   0.000   5.128
 78        1.598   3.533   0.000   5.131
 79        1.600   3.527   0.000   5.127
 80        1.560   3.584   0.000   5.145
 81        1.559   3.580   0.000   5.140
 82        1.560   3.585   0.000   5.145
 83        1.559   3.580   0.000   5.139
 84        1.560   3.583   0.000   5.142
 85        1.560   3.583   0.000   5.143
 86        1.574   3.483   0.000   5.057
------------------------------------------------
tot       84.213 160.144  36.318 280.675
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.038   3.441   3.500
  2        0.020   0.039   3.494   3.552
  3        0.020   0.037   3.447   3.505
  4        0.031   0.013   2.313   2.357
  5        0.021   0.038   3.442   3.501
  6        0.020   0.038   3.499   3.557
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.001   0.002   0.000   0.003
 20        0.002   0.011   0.000   0.012
 21        0.002   0.010   0.000   0.012
 22        0.002   0.009   0.000   0.012
 23        0.001   0.003   0.000   0.004
 24        0.002   0.009   0.000   0.011
 25        0.001   0.005   0.000   0.006
 26        0.002   0.010   0.000   0.012
 27        0.002   0.011   0.000   0.013
 28        0.001   0.002   0.000   0.003
 29        0.002   0.009   0.000   0.011
 30        0.002   0.009   0.000   0.011
 31        0.001   0.005   0.000   0.007
 32        0.000  -0.000   0.000  -0.000
 33        0.000   0.001   0.000   0.001
 34        0.000   0.002   0.000   0.002
 35        0.001   0.004   0.000   0.005
 36        0.000   0.001   0.000   0.002
 37        0.000   0.003   0.000   0.003
 38        0.000   0.001   0.000   0.001
 39        0.000   0.001   0.000   0.001
 40        0.000   0.002   0.000   0.002
 41        0.001   0.004   0.000   0.005
 42        0.000   0.001   0.000   0.002
 43        0.000   0.003   0.000   0.003
 44        0.000   0.007   0.000   0.007
 45        0.000   0.004   0.000   0.004
 46        0.000   0.003   0.000   0.003
 47        0.000   0.001   0.000   0.001
 48        0.000   0.003   0.000   0.003
 49        0.000   0.000   0.000   0.000
 50        0.000   0.004   0.000   0.004
 51        0.000   0.008   0.000   0.008
 52        0.000   0.003   0.000   0.003
 53        0.000  -0.000   0.000  -0.000
 54        0.000   0.003   0.000   0.003
 55        0.000   0.001   0.000   0.001
 56        0.009   0.025   0.000   0.034
 57        0.010   0.015   0.000   0.025
 58        0.009   0.026   0.000   0.035
 59       -0.001   0.004   0.000   0.003
 60        0.009   0.025   0.000   0.034
 61        0.010   0.031   0.000   0.042
 62        0.009   0.025   0.000   0.034
 63        0.010   0.019   0.000   0.030
 64        0.009   0.025   0.000   0.035
 65       -0.002  -0.001   0.000  -0.003
 66        0.009   0.025   0.000   0.034
 67        0.010   0.031   0.000   0.041
 68        0.014   0.029   0.000   0.043
 69        0.015   0.030   0.000   0.045
 70        0.014   0.029   0.000   0.043
 71        0.015   0.032   0.000   0.047
 72        0.014   0.029   0.000   0.043
 73       -0.002  -0.013   0.000  -0.015
 74        0.008   0.135   0.000   0.143
 75        0.008   0.137   0.000   0.145
 76        0.008   0.134   0.000   0.142
 77        0.008   0.154   0.000   0.162
 78        0.008   0.135   0.000   0.143
 79        0.008   0.160   0.000   0.168
 80        0.000   0.009   0.000   0.009
 81        0.000   0.006   0.000   0.006
 82        0.000   0.010   0.000   0.010
 83        0.000   0.007   0.000   0.007
 84        0.000   0.004   0.000   0.004
 85        0.000   0.004   0.000   0.004
 86        0.003   0.092   0.000   0.095
------------------------------------------------
tot        0.380   1.733  19.635  21.749
 

 total amount of memory used by VASP on root node   178515. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      24236. kBytes
   fftplans  :      11703. kBytes
   grid      :      39559. kBytes
   one-center:        186. kBytes
   wavefun   :      72831. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      201.057
                            User time (sec):      198.635
                          System time (sec):        2.422
                         Elapsed time (sec):      202.987
  
                   Maximum memory used (kb):      319532.
                   Average memory used (kb):           0.
  
                          Minor page faults:        99581
                          Major page faults:            8
                 Voluntary context switches:         7207
