 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.17  12:36:57
 running on   60 total cores
 distrk:  each k-point on   60 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
 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 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 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 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
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.942    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   RDEPT  =    1.744    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2405.8406   2.0000                                         
     2  0  0.50      -211.7007   2.0000                                         
     2  1  1.50      -156.4958   6.0000                                         
     3  0  0.50       -17.2562   2.0000                                         
     3  1  0.50        -7.0085   4.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2561641     23  1.900                                             
     0    -15.8743224     23  1.900                                             
     1     -7.0085400     23  1.900                                             
     1     -2.7779785     23  1.900                                             
     2     -6.8029130     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 Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (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 N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  5       EATOM= -276.8230
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE Co 02Aug2007                  :
 energy of atom  6       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N  O  S Co                       
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR:  C  H  N  O  S Co                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.288  0.788  0.738-  22 1.10  46 1.49   2 1.53   5 1.54
   2  0.343  0.676  0.746-  24 1.09  23 1.10   1 1.53  67 1.81
   3  0.475  0.828  0.901-  25 1.10  46 1.49   4 1.53  67 1.84
   4  0.505  0.892  0.145-  50 1.27  51 1.28   3 1.53
   5  0.200  0.804  0.947-  52 1.27  53 1.28   1 1.54
   6  0.697  0.200  0.211-  27 1.10  47 1.48   7 1.53  10 1.54
   7  0.647  0.315  0.230-  29 1.09  28 1.10   6 1.53  68 1.81
   8  0.514  0.166  0.398-  30 1.10  47 1.48   9 1.53  68 1.84
   9  0.484  0.101  0.641-  54 1.26  55 1.28   8 1.53
  10  0.792  0.182  0.400-  57 1.27  56 1.27   6 1.54
  11  0.203  0.294  0.953-  32 1.10  48 1.48  12 1.52  15 1.54
  12  0.318  0.341  0.968-  34 1.09  33 1.10  11 1.52  69 1.81
  13  0.172  0.474  0.152-  35 1.10  48 1.48  14 1.52  69 1.84
  14  0.113  0.495  0.406-  58 1.26  59 1.29  13 1.52
  15  0.179  0.199  0.142-  60 1.27  61 1.27  11 1.54
  16  0.803  0.718  0.476-  37 1.10  49 1.49  17 1.53  20 1.54
  17  0.691  0.663  0.463-  39 1.09  38 1.10  16 1.53  70 1.81
  18  0.838  0.529  0.622-  40 1.10  49 1.49  19 1.52  70 1.83
  19  0.900  0.498  0.867-  62 1.26  63 1.29  18 1.52
  20  0.812  0.798  0.707-  64 1.27  65 1.27  16 1.54
  21  0.057  0.029  0.727-  43 1.09  45 1.09  42 1.10  44 1.10
  22  0.248  0.801  0.548-   1 1.10
  23  0.380  0.656  0.557-   2 1.10
  24  0.286  0.611  0.798-   2 1.09
  25  0.545  0.831  0.768-   3 1.10
  26  0.397  0.901  0.590-  46 1.03
  27  0.730  0.186  0.014-   6 1.10
  28  0.606  0.337  0.048-   7 1.10
  29  0.709  0.376  0.276-   7 1.09
  30  0.442  0.168  0.271-   8 1.10
  31  0.584  0.087  0.086-  47 1.03
  32  0.187  0.261  0.756-  11 1.10
  33  0.340  0.381  0.785-  12 1.10
  34  0.378  0.277  0.011-  12 1.09
  35  0.170  0.550  0.039-  13 1.10
  36  0.096  0.413  0.826-  48 1.03
  37  0.821  0.763  0.295-  16 1.10
  38  0.676  0.629  0.269-  17 1.10
  39  0.625  0.720  0.510-  17 1.09
  40  0.842  0.460  0.485-  18 1.10
  41  0.916  0.610  0.320-  49 1.03
  42  0.056  0.955  0.607-  21 1.10
  43  0.002  0.090  0.641-  21 1.09
  44  0.140  0.063  0.724-  21 1.10
  45  0.032  0.010  0.926-  21 1.09
  46  0.375  0.872  0.770-  26 1.03   3 1.49   1 1.49  71 2.14
  47  0.609  0.119  0.261-  31 1.03   8 1.48   6 1.48  72 2.17
  48  0.124  0.383  0.001-  36 1.03  13 1.48  11 1.48  73 2.17
  49  0.885  0.629  0.501-  41 1.03  18 1.49  16 1.49  74 2.05
  50  0.599  0.878  0.242-   4 1.27  72 2.06
  51  0.434  0.957  0.243-   4 1.28  71 2.04
  52  0.207  0.888  0.090-   5 1.27  71 1.99
  53  0.124  0.733  0.974-   5 1.28  74 1.98
  54  0.389  0.112  0.735-   9 1.26  71 2.10
  55  0.557  0.039  0.740-   9 1.28  72 2.03
  56  0.795  0.093  0.525-  10 1.27  72 1.98
  57  0.865  0.256  0.423-  10 1.27  73 1.98
  58  0.139  0.578  0.538-  14 1.26  74 2.23
  59  0.038  0.427  0.477-  14 1.29  73 2.01
  60  0.085  0.195  0.242-  15 1.27  73 1.97
  61  0.253  0.128  0.185-  15 1.27  71 1.95
  62  0.880  0.408  0.974-  19 1.26  73 2.06
  63  0.968  0.569  0.958-  19 1.29  74 1.98
  64  0.887  0.784  0.873-  20 1.27  74 2.11
  65  0.741  0.874  0.723-  20 1.27  72 1.98
  66  0.044  0.776  0.495-  74 1.62
  67  0.447  0.686  0.997-   2 1.81   3 1.84
  68  0.551  0.306  0.498-   7 1.81   8 1.84
  69  0.314  0.437  0.235-  12 1.81  13 1.84
  70  0.695  0.557  0.708-  17 1.81  18 1.83
  71  0.312  0.005  0.995-  61 1.95  52 1.99  51 2.04  54 2.10  46 2.14
  72  0.675  0.985  0.492-  56 1.98  65 1.98  55 2.03  50 2.06  47 2.17
  73  0.984  0.320  0.211-  60 1.97  57 1.98  59 2.01  62 2.06  48 2.17
  74  0.013  0.687  0.716-  66 1.62  63 1.98  53 1.98  49 2.05  64 2.11  58 2.23
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.048691      2.000000
  0.000000  0.000000  0.097382      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    192
   number of dos      NEDOS =    301   number of ions     NIONS =     74
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 368640
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19099
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   40
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=   80
   support grid    NGXF=   192 NGYF=  192 NGZF=   80
   ions per type =              21  24   4  17   4   4
 NGX,Y,Z   is equivalent  to a cutoff of  13.04, 13.04, 12.95 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.08, 26.08, 25.90 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    91 NGY =   91 NGZ =   38
 SYSTEM =  unknown system                          
 POSCAR =   C  H  N  O  S Co                       

 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.  22.76 22.76  9.55*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   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=  -0.342E-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 =  12.01  1.00 14.00 16.00 32.07 58.93
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00  6.00  6.00  9.00
  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 =     290.0000    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 =  0.13E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.39        70.15
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.182666  2.234916 19.030468  1.398700
  Thomas-Fermi vector in A             =   2.318916
 
 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           47
 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 :      769.19
      direct lattice vectors                 reciprocal lattice vectors
    12.239700000  0.000000000  0.000000000     0.081701349  0.000000428 -0.000000285
    -0.000064087 12.239800000  0.000000000     0.000000000  0.081700681 -0.000000428
     0.000017922  0.000026884  5.134410000     0.000000000  0.000000000  0.194764345

  length of vectors
    12.239700000 12.239800000  5.134410000     0.081701349  0.081700681  0.194764345


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :      769.19
      direct lattice vectors                 reciprocal lattice vectors
    12.239700000  0.000000000  0.000000000     0.081701349  0.000000428 -0.000000285
    -0.000064087 12.239800000  0.000000000     0.000000000  0.081700681 -0.000000428
     0.000017922  0.000026884  5.134410000     0.000000000  0.000000000  0.194764345

  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
   0.00000000  0.00000000  0.04869109       0.500
   0.00000000  0.00000000  0.09738217       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.25000000       0.500
   0.00000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.28844884  0.78792057  0.73758036
   0.34338505  0.67589176  0.74607209
   0.47471890  0.82821499  0.90077730
   0.50503154  0.89238763  0.14540911
   0.19993909  0.80360664  0.94714290
   0.69685279  0.20040804  0.21131931
   0.64732927  0.31451199  0.23004396
   0.51410112  0.16639727  0.39845279
   0.48382681  0.10085727  0.64124602
   0.79240786  0.18214916  0.40046471
   0.20260397  0.29389895  0.95295272
   0.31789378  0.34059086  0.96826705
   0.17237495  0.47405316  0.15192982
   0.11264855  0.49516651  0.40635633
   0.17939167  0.19942206  0.14187803
   0.80297209  0.71800415  0.47563011
   0.69086287  0.66344855  0.46250884
   0.83788596  0.52855221  0.62169558
   0.89981016  0.49815411  0.86734016
   0.81175752  0.79790691  0.70679202
   0.05689999  0.02936816  0.72682158
   0.24823987  0.80056335  0.54777277
   0.38048254  0.65635917  0.55686048
   0.28631869  0.61095104  0.79773918
   0.54475024  0.83135340  0.76781169
   0.39726768  0.90132226  0.59005611
   0.72959237  0.18631020  0.01388085
   0.60559170  0.33694984  0.04844568
   0.70873054  0.37649656  0.27594407
   0.44213959  0.16803810  0.27115676
   0.58380794  0.08741464  0.08568268
   0.18724504  0.26072155  0.75647056
   0.34012274  0.38114258  0.78493147
   0.37811283  0.27717117  0.01107430
   0.16982888  0.54996152  0.03860814
   0.09572960  0.41259071  0.82602870
   0.82129902  0.76325855  0.29530754
   0.67564773  0.62866981  0.26852745
   0.62521034  0.72047634  0.51011703
   0.84244147  0.46006936  0.48458343
   0.91621636  0.60991858  0.31977773
   0.05573832  0.95518176  0.60739209
   0.00156493  0.08954336  0.64131419
   0.14034176  0.06286872  0.72357486
   0.03243822  0.00973914  0.92643556
   0.37543829  0.87176010  0.77027351
   0.60946616  0.11916804  0.26081088
   0.12388168  0.38348502  0.00111210
   0.88487555  0.62857535  0.50067096
   0.59923625  0.87752851  0.24238617
   0.43364273  0.95651918  0.24295489
   0.20697854  0.88766055  0.09046414
   0.12399156  0.73320755  0.97443134
   0.38905562  0.11236215  0.73532694
   0.55718679  0.03854639  0.73962929
   0.79530842  0.09252487  0.52531644
   0.86486097  0.25570668  0.42255878
   0.13926218  0.57751806  0.53835981
   0.03837012  0.42703779  0.47709474
   0.08480340  0.19531965  0.24242513
   0.25285791  0.12845349  0.18530269
   0.88023143  0.40753638  0.97423268
   0.96761271  0.56918530  0.95764265
   0.88720349  0.78376089  0.87286563
   0.74122103  0.87363279  0.72289124
   0.04355751  0.77630081  0.49488646
   0.44669609  0.68648207  0.99717397
   0.55120801  0.30570733  0.49762290
   0.31381764  0.43711610  0.23510004
   0.69531059  0.55713908  0.70835013
   0.31245394  0.00455671  0.99465567
   0.67473339  0.98524051  0.49167090
   0.98372482  0.31974251  0.21139332
   0.01333784  0.68662239  0.71637637
 
 position of ions in cartesian coordinates  (Angst):
   3.53049000  9.64401000  3.78704000
   4.20290000  8.27280000  3.83064000
   5.81038000 10.13721000  4.62496000
   6.18138000 10.92265000  0.74659000
   2.44716000  9.83601000  4.86302000
   8.52926000  2.45296000  1.08500000
   7.92310000  3.84957000  1.18114000
   6.29244000  2.03668000  2.04582000
   5.92190000  1.23449000  3.29242000
   9.69883000  2.22948000  2.05615000
   2.47981000  3.59729000  4.89285000
   3.89092000  4.16879000  4.97148000
   2.10979000  5.80232000  0.78007000
   1.37876000  6.06075000  2.08640000
   2.19569000  2.44089000  0.72846000
   9.82810000  8.78824000  2.44208000
   8.45592000  8.12049000  2.37471000
  10.25545000  6.46939000  3.19204000
  11.01339000  6.09733000  4.45328000
   9.93563000  9.76624000  3.62896000
   0.69645000  0.35948000  3.73180000
   3.03834000  9.79875000  2.81249000
   4.65696000  8.03372000  2.85915000
   3.50443000  7.47794000  4.09592000
   6.66754000 10.17562000  3.94226000
   4.86239000 11.03202000  3.02959000
   8.92998000  2.28040000  0.07127000
   7.41224000  4.12420000  0.24874000
   8.67463000  4.60825000  1.41681000
   5.41165000  2.05676000  1.39223000
   7.14563000  1.06994000  0.43993000
   2.29182000  3.19120000  3.88403000
   4.16299000  4.66513000  4.03016000
   4.62797000  3.39252000  0.05686000
   2.07862000  6.73142000  0.19823000
   1.17169000  5.05005000  4.24117000
  10.05241000  9.34214000  1.51623000
   8.26969000  7.69480000  1.37873000
   7.65235000  8.81850000  2.61915000
  10.31121000  5.63117000  2.48805000
  11.21418000  7.46529000  1.64187000
   0.68217000 11.69125000  3.11860000
   0.01916000  1.09601000  3.29277000
   1.71775000  0.76952000  3.71513000
   0.39705000  0.11923000  4.75670000
   4.59521000 10.67019000  3.95490000
   7.45968000  1.45860000  1.33911000
   1.51625000  4.69378000  0.00571000
  10.83058000  7.69365000  2.57065000
   7.33442000 10.74078000  1.24451000
   5.30760000 11.70761000  1.24743000
   2.53330000 10.86479000  0.46448000
   1.51759000  8.97434000  5.00313000
   4.76193000  1.37531000  3.77547000
   6.81981000  0.47182000  3.79756000
   9.73434000  1.13250000  2.69719000
  10.58563000  3.12981000  2.16959000
   1.70450000  7.06872000  2.76416000
   0.46962000  5.22687000  2.44960000
   1.03796000  2.39068000  1.24471000
   3.09490000  1.57225000  0.95142000
  10.77376000  4.98819000  5.00211000
  11.84327000  6.96674000  4.91693000
  10.85907000  9.59310000  4.48165000
   9.07228000 10.69311000  3.71162000
   0.53309000  9.50178000  2.54095000
   5.46740000  8.40243000  5.11990000
   6.74661000  3.74181000  2.55500000
   3.84101000  5.35022000  1.20710000
   8.51037000  6.81929000  3.63696000
   3.82436000  0.05580000  5.10697000
   8.25848000 12.05916000  2.52444000
  12.04048000  3.91359000  1.08538000
   0.16322000  8.40414000  3.67817000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   20779
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:   20703
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   20700

 maximum and minimum number of plane-waves per node :      2107     2029

 maximum number of plane-waves:     20779
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=    9
   IXMIN=  -22   IYMIN=  -22   IZMIN=  -10

 NGX is ok and might be reduce to  90
 NGY is ok and might be reduce to  90
 NGZ is ok and might be reduce to  40

 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    71167. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       7838. kBytes
   fftplans  :       3156. kBytes
   grid      :      10131. kBytes
   one-center:        248. kBytes
   wavefun   :      19794. kBytes
 
     INWAV:  cpu time    2.3684: real time    2.3773
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 19
  (NGX  =192   NGY  =192   NGZ  = 80)
  gives a total of  38475 points

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


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


 Maximum index for augmentation-charges         1399 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.193
 Maximum number of real-space cells 2x 2x 5
 Maximum number of reciprocal cells 4x 4x 2

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0034: real time    0.0034


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


    POTLOK:  cpu time    0.1339: real time    0.1341
    SETDIJ:  cpu time    0.0184: real time    0.0184
    TRIAL :  cpu time    2.0646: real time    2.0708
    CORREC:  cpu time    0.7580: real time    0.7607
    CHARGE:  cpu time    0.1127: real time    0.1127
    --------------------------------------------
      LOOP:  cpu time    3.0966: real time    3.1059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4683163E+03  (-0.4773237E-08)
 number of electron     290.0000000 magnetization      11.9999998
 augmentation part       31.6292526 magnetization       8.2636671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       474.48737334
  Ewald energy   TEWEN  =     -6623.14481183
  -Hartree energ DENC   =     -9349.92573690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1040.22023865
  PAW double counting   =     25868.48390557   -26126.17645027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1911.04735515
  atomic energy  EATOM  =     16158.78653262
  ---------------------------------------------------
  free energy    TOTEN  =      -468.31630397 eV

  energy without entropy =     -468.31630397  energy(sigma->0) =     -468.31630397


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




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


    POTLOK:  cpu time    0.1315: real time    0.1315
    SETDIJ:  cpu time    0.0180: real time    0.0180
    TRIAL :  cpu time    2.0463: real time    2.0523
    CORREC:  cpu time    0.7570: real time    0.7598
    CHARGE:  cpu time    0.1121: real time    0.1121
    --------------------------------------------
      LOOP:  cpu time    3.0655: real time    3.0746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3383320E-09  (-0.3417362E-08)
 number of electron     290.0000000 magnetization      11.9999998
 augmentation part       31.6292549 magnetization       8.2636651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       474.48737334
  Ewald energy   TEWEN  =     -6623.14481183
  -Hartree energ DENC   =     -9349.92576338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1040.22023481
  PAW double counting   =     25868.48946367   -26126.18203052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1911.04730268
  atomic energy  EATOM  =     16158.78653262
  ---------------------------------------------------
  free energy    TOTEN  =      -468.31630397 eV

  energy without entropy =     -468.31630397  energy(sigma->0) =     -468.31630397


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


  average scaling for gradient   1.0946


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089  0.7215  0.9698  1.0452
  (the norm of the test charge is              1.0000)
       1 -53.8780       2 -53.3171       3 -54.3760       4 -55.9177       5 -55.5633
       6 -54.0019       7 -53.4642       8 -54.3683       9 -55.9236      10 -55.6295
      11 -53.9769      12 -53.3646      13 -54.2194      14 -55.7396      15 -55.6457
      16 -54.0657      17 -53.5498      18 -54.6712      19 -56.2657      20 -55.5756
      21 -50.8333      22 -36.3133      23 -36.0198      24 -36.2544      25 -36.5314
      26 -37.8792      27 -36.5657      28 -36.1730      29 -36.4166      30 -36.4686
      31 -37.7975      32 -36.5444      33 -36.0646      34 -36.3759      35 -36.3389
      36 -37.8237      37 -36.4209      38 -36.2146      39 -36.4899      40 -36.8033
      41 -38.3083      42 -34.3849      43 -34.3562      44 -34.7847      45 -34.3832
      46 -68.3747      47 -68.2780      48 -68.2789      49 -69.0787      50 -74.6000
      51 -74.7140      52 -74.4408      53 -74.2686      54 -74.5851      55 -74.7340
      56 -74.4426      57 -74.3637      58 -74.3063      59 -74.6967      60 -74.4638
      61 -74.4178      62 -74.8902      63 -75.1133      64 -74.2781      65 -74.2953
      66 -74.3465      67 -90.2276      68 -90.3039      69 -90.1961      70 -90.4364
      71 -86.9960      72 -86.9324      73 -86.9814      74 -88.2983
 
 
 
 E-fermi :   1.8286     XC(G=0):  -8.6353     alpha+bet : -7.7692


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6040      1.00000
      2     -21.3890      1.00000
      3     -21.1758      1.00000
      4     -21.1646      1.00000
      5     -21.0146      1.00000
      6     -20.9686      1.00000
      7     -20.8979      1.00000
      8     -20.8709      1.00000
      9     -19.3336      1.00000
     10     -19.0177      1.00000
     11     -18.9781      1.00000
     12     -18.8717      1.00000
     13     -18.7860      1.00000
     14     -18.7317      1.00000
     15     -18.6617      1.00000
     16     -18.6142      1.00000
     17     -18.1245      1.00000
     18     -17.7556      1.00000
     19     -17.7233      1.00000
     20     -17.6904      1.00000
     21     -17.0732      1.00000
     22     -14.0949      1.00000
     23     -13.8978      1.00000
     24     -13.8260      1.00000
     25     -13.7663      1.00000
     26     -13.4655      1.00000
     27     -13.2935      1.00000
     28     -13.2072      1.00000
     29     -13.1861      1.00000
     30     -10.6357      1.00000
     31     -10.4610      1.00000
     32     -10.4383      1.00000
     33     -10.3847      1.00000
     34      -9.8967      1.00000
     35      -9.5182      1.00000
     36      -9.3849      1.00000
     37      -9.3060      1.00000
     38      -9.2499      1.00000
     39      -8.1285      1.00000
     40      -7.9382      1.00000
     41      -7.8442      1.00000
     42      -7.8357      1.00000
     43      -7.7472      1.00000
     44      -7.7011      1.00000
     45      -7.5788      1.00000
     46      -7.5751      1.00000
     47      -7.5036      1.00000
     48      -7.4777      1.00000
     49      -7.4111      1.00000
     50      -7.3599      1.00000
     51      -7.0146      1.00000
     52      -6.8588      1.00000
     53      -6.7647      1.00000
     54      -6.6228      1.00000
     55      -6.3669      1.00000
     56      -6.2527      1.00000
     57      -6.2123      1.00000
     58      -6.1395      1.00000
     59      -6.1026      1.00000
     60      -5.9961      1.00000
     61      -5.9410      1.00000
     62      -5.8620      1.00000
     63      -5.8267      1.00000
     64      -5.6675      1.00000
     65      -5.6081      1.00000
     66      -5.5160      1.00000
     67      -5.4243      1.00000
     68      -5.3908      1.00000
     69      -5.3188      1.00000
     70      -5.1827      1.00000
     71      -5.0659      1.00000
     72      -4.9593      1.00000
     73      -4.9198      1.00000
     74      -4.8067      1.00000
     75      -4.7172      1.00000
     76      -4.6182      1.00000
     77      -4.5836      1.00000
     78      -4.5451      1.00000
     79      -4.1134      1.00000
     80      -4.0912      1.00000
     81      -4.0615      1.00000
     82      -4.0390      1.00000
     83      -3.9936      1.00000
     84      -3.8623      1.00000
     85      -3.7708      1.00000
     86      -3.7380      1.00000
     87      -3.6713      1.00000
     88      -3.5745      1.00000
     89      -3.4813      1.00000
     90      -3.3824      1.00000
     91      -3.2677      1.00000
     92      -3.2303      1.00000
     93      -3.1798      1.00000
     94      -2.9225      1.00000
     95      -2.6717      1.00000
     96      -2.6345      1.00000
     97      -2.5306      1.00000
     98      -2.4708      1.00000
     99      -2.3952      1.00000
    100      -2.3771      1.00000
    101      -2.3505      1.00000
    102      -2.2895      1.00000
    103      -2.2642      1.00000
    104      -2.2168      1.00000
    105      -2.1903      1.00000
    106      -2.1138      1.00000
    107      -2.1029      1.00000
    108      -2.0776      1.00000
    109      -2.0045      1.00000
    110      -1.9591      1.00000
    111      -1.9363      1.00000
    112      -1.8696      1.00000
    113      -1.7954      1.00000
    114      -1.7444      1.00000
    115      -1.7211      1.00000
    116      -1.6647      1.00000
    117      -1.6272      1.00000
    118      -1.5391      1.00000
    119      -1.5142      1.00000
    120      -1.4407      1.00000
    121      -1.3896      1.00000
    122      -1.3226      1.00000
    123      -1.1259      1.00000
    124      -1.0602      1.00000
    125      -0.9668      1.00000
    126      -0.9291      1.00000
    127      -0.8939      1.00000
    128      -0.6500      1.00000
    129      -0.3500      1.00000
    130      -0.2649      1.00000
    131      -0.1945      1.00000
    132      -0.1184      1.00000
    133      -0.1012      1.00000
    134      -0.0804      1.00000
    135      -0.0252      1.00000
    136       0.0075      1.00000
    137       0.0534      1.00000
    138       0.0726      1.00000
    139       0.1671      1.00000
    140       0.2025      1.00000
    141       0.2481      1.00000
    142       0.2824      1.00000
    143       0.3135      1.00000
    144       0.3868      1.00000
    145       0.4976      1.00000
    146       0.5565      1.00000
    147       0.6266      1.00000
    148       0.7224      1.00000
    149       1.1305      1.00000
    150       1.2431      1.00000
    151       1.4343      1.00000
    152       2.0335      0.00000
    153       4.2781      0.00000
    154       4.4597      0.00000
    155       4.5735      0.00000
    156       4.7415      0.00000
    157       4.8433      0.00000
    158       4.9361      0.00000
    159       5.0731      0.00000
    160       5.1032      0.00000
    161       5.2481      0.00000
    162       5.3975      0.00000
    163       5.4757      0.00000
    164       5.6345      0.00000
    165       5.8243      0.00000
    166       6.4445      0.00000
    167       6.5414      0.00000
    168       6.6760      0.00000
    169       6.7614      0.00000
    170       6.9907      0.00000
    171       7.1462      0.00000
    172       7.2010      0.00000
    173       7.5056      0.00000
    174       7.5828      0.00000
    175       7.6468      0.00000
    176       7.7518      0.00000
    177       7.7927      0.00000
    178       7.9329      0.00000
    179       8.0157      0.00000
    180       8.1626      0.00000
    181       8.2363      0.00000
    182       8.3948      0.00000
    183       8.4692      0.00000
    184       8.5634      0.00000
    185       8.6321      0.00000
    186       8.8028      0.00000
    187       8.9566      0.00000
    188       8.9913      0.00000
    189       9.0835      0.00000
    190       9.1667      0.00000
    191       9.2302      0.00000
    192       9.2974      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.5849      1.00000
      2     -21.3500      1.00000
      3     -21.1974      1.00000
      4     -21.1630      1.00000
      5     -21.0163      1.00000
      6     -20.9670      1.00000
      7     -20.8950      1.00000
      8     -20.8669      1.00000
      9     -19.3229      1.00000
     10     -19.0013      1.00000
     11     -18.9739      1.00000
     12     -18.8643      1.00000
     13     -18.7843      1.00000
     14     -18.7350      1.00000
     15     -18.6614      1.00000
     16     -18.6172      1.00000
     17     -18.1599      1.00000
     18     -17.7817      1.00000
     19     -17.7606      1.00000
     20     -17.7289      1.00000
     21     -17.0784      1.00000
     22     -14.0811      1.00000
     23     -13.8807      1.00000
     24     -13.8154      1.00000
     25     -13.7622      1.00000
     26     -13.4828      1.00000
     27     -13.2961      1.00000
     28     -13.2259      1.00000
     29     -13.2074      1.00000
     30     -10.6020      1.00000
     31     -10.4063      1.00000
     32     -10.3828      1.00000
     33     -10.3489      1.00000
     34      -9.8887      1.00000
     35      -9.6015      1.00000
     36      -9.4673      1.00000
     37      -9.3582      1.00000
     38      -9.3033      1.00000
     39      -8.1716      1.00000
     40      -7.9551      1.00000
     41      -7.8787      1.00000
     42      -7.8082      1.00000
     43      -7.7500      1.00000
     44      -7.7251      1.00000
     45      -7.6490      1.00000
     46      -7.6140      1.00000
     47      -7.5381      1.00000
     48      -7.3808      1.00000
     49      -7.3428      1.00000
     50      -7.2696      1.00000
     51      -7.0413      1.00000
     52      -6.8788      1.00000
     53      -6.7668      1.00000
     54      -6.7108      1.00000
     55      -6.3690      1.00000
     56      -6.2320      1.00000
     57      -6.1751      1.00000
     58      -6.1299      1.00000
     59      -6.1187      1.00000
     60      -6.0231      1.00000
     61      -5.9667      1.00000
     62      -5.8528      1.00000
     63      -5.7798      1.00000
     64      -5.6761      1.00000
     65      -5.5866      1.00000
     66      -5.5521      1.00000
     67      -5.4686      1.00000
     68      -5.3170      1.00000
     69      -5.2037      1.00000
     70      -5.1370      1.00000
     71      -5.0827      1.00000
     72      -5.0065      1.00000
     73      -4.9155      1.00000
     74      -4.8090      1.00000
     75      -4.6979      1.00000
     76      -4.6779      1.00000
     77      -4.6317      1.00000
     78      -4.5844      1.00000
     79      -4.0984      1.00000
     80      -4.0650      1.00000
     81      -4.0014      1.00000
     82      -3.9589      1.00000
     83      -3.9194      1.00000
     84      -3.8494      1.00000
     85      -3.7810      1.00000
     86      -3.7201      1.00000
     87      -3.6642      1.00000
     88      -3.6046      1.00000
     89      -3.4574      1.00000
     90      -3.3601      1.00000
     91      -3.2807      1.00000
     92      -3.2373      1.00000
     93      -3.1952      1.00000
     94      -2.8945      1.00000
     95      -2.6508      1.00000
     96      -2.5838      1.00000
     97      -2.4897      1.00000
     98      -2.4712      1.00000
     99      -2.4442      1.00000
    100      -2.4097      1.00000
    101      -2.3193      1.00000
    102      -2.3023      1.00000
    103      -2.2440      1.00000
    104      -2.1918      1.00000
    105      -2.1601      1.00000
    106      -2.1360      1.00000
    107      -2.0960      1.00000
    108      -2.0410      1.00000
    109      -2.0126      1.00000
    110      -1.9766      1.00000
    111      -1.9300      1.00000
    112      -1.8099      1.00000
    113      -1.7945      1.00000
    114      -1.7363      1.00000
    115      -1.7084      1.00000
    116      -1.6467      1.00000
    117      -1.5934      1.00000
    118      -1.5206      1.00000
    119      -1.4762      1.00000
    120      -1.4506      1.00000
    121      -1.3656      1.00000
    122      -1.3010      1.00000
    123      -1.1464      1.00000
    124      -1.1141      1.00000
    125      -0.9783      1.00000
    126      -0.9096      1.00000
    127      -0.8576      1.00000
    128      -0.7092      1.00000
    129      -0.3454      1.00000
    130      -0.2383      1.00000
    131      -0.1663      1.00000
    132      -0.1313      1.00000
    133      -0.0862      1.00000
    134      -0.0559      1.00000
    135      -0.0167      1.00000
    136       0.0471      1.00000
    137       0.0979      1.00000
    138       0.1344      1.00000
    139       0.1971      1.00000
    140       0.2313      1.00000
    141       0.2627      1.00000
    142       0.3228      1.00000
    143       0.3731      1.00000
    144       0.4585      1.00000
    145       0.5165      1.00000
    146       0.5991      1.00000
    147       0.6074      1.00000
    148       0.7450      1.00000
    149       1.1623      1.00000
    150       1.2435      1.00000
    151       1.4053      1.00000
    152       1.9890      0.00000
    153       4.2002      0.00000
    154       4.4112      0.00000
    155       4.5176      0.00000
    156       4.6191      0.00000
    157       4.8331      0.00000
    158       4.8758      0.00000
    159       4.9689      0.00000
    160       5.1002      0.00000
    161       5.2696      0.00000
    162       5.4146      0.00000
    163       5.4931      0.00000
    164       5.6377      0.00000
    165       6.1444      0.00000
    166       6.5272      0.00000
    167       6.6970      0.00000
    168       6.7445      0.00000
    169       6.8605      0.00000
    170       7.0691      0.00000
    171       7.1756      0.00000
    172       7.2070      0.00000
    173       7.4915      0.00000
    174       7.5692      0.00000
    175       7.6423      0.00000
    176       7.7343      0.00000
    177       7.8214      0.00000
    178       7.9175      0.00000
    179       8.0447      0.00000
    180       8.2290      0.00000
    181       8.3319      0.00000
    182       8.4169      0.00000
    183       8.4738      0.00000
    184       8.5771      0.00000
    185       8.7057      0.00000
    186       8.8925      0.00000
    187       9.0040      0.00000
    188       9.0710      0.00000
    189       9.1938      0.00000
    190       9.3034      0.00000
    191       9.3913      0.00000
    192       9.5546      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.5651      1.00000
      2     -21.2710      1.00000
      3     -21.2593      1.00000
      4     -21.1619      1.00000
      5     -21.0178      1.00000
      6     -20.9655      1.00000
      7     -20.8920      1.00000
      8     -20.8630      1.00000
      9     -19.3119      1.00000
     10     -18.9803      1.00000
     11     -18.9736      1.00000
     12     -18.8559      1.00000
     13     -18.7833      1.00000
     14     -18.7385      1.00000
     15     -18.6608      1.00000
     16     -18.6205      1.00000
     17     -18.1954      1.00000
     18     -17.8023      1.00000
     19     -17.7968      1.00000
     20     -17.7750      1.00000
     21     -17.0835      1.00000
     22     -14.0656      1.00000
     23     -13.8595      1.00000
     24     -13.8039      1.00000
     25     -13.7559      1.00000
     26     -13.5014      1.00000
     27     -13.2980      1.00000
     28     -13.2494      1.00000
     29     -13.2329      1.00000
     30     -10.5672      1.00000
     31     -10.3513      1.00000
     32     -10.3273      1.00000
     33     -10.3097      1.00000
     34      -9.8792      1.00000
     35      -9.6598      1.00000
     36      -9.5710      1.00000
     37      -9.4355      1.00000
     38      -9.3428      1.00000
     39      -8.1924      1.00000
     40      -7.9312      1.00000
     41      -7.8693      1.00000
     42      -7.8482      1.00000
     43      -7.7858      1.00000
     44      -7.7327      1.00000
     45      -7.6578      1.00000
     46      -7.6020      1.00000
     47      -7.5496      1.00000
     48      -7.4153      1.00000
     49      -7.3059      1.00000
     50      -7.2290      1.00000
     51      -7.0083      1.00000
     52      -6.8831      1.00000
     53      -6.8283      1.00000
     54      -6.7584      1.00000
     55      -6.3755      1.00000
     56      -6.2077      1.00000
     57      -6.1594      1.00000
     58      -6.1144      1.00000
     59      -6.1072      1.00000
     60      -6.0179      1.00000
     61      -5.9914      1.00000
     62      -5.8509      1.00000
     63      -5.7357      1.00000
     64      -5.6839      1.00000
     65      -5.6120      1.00000
     66      -5.5817      1.00000
     67      -5.3972      1.00000
     68      -5.2757      1.00000
     69      -5.2191      1.00000
     70      -5.1959      1.00000
     71      -5.0491      1.00000
     72      -4.9313      1.00000
     73      -4.8528      1.00000
     74      -4.8409      1.00000
     75      -4.7385      1.00000
     76      -4.7068      1.00000
     77      -4.6429      1.00000
     78      -4.6094      1.00000
     79      -4.1606      1.00000
     80      -4.0375      1.00000
     81      -3.9816      1.00000
     82      -3.9627      1.00000
     83      -3.8449      1.00000
     84      -3.7776      1.00000
     85      -3.7289      1.00000
     86      -3.6859      1.00000
     87      -3.6351      1.00000
     88      -3.5989      1.00000
     89      -3.4514      1.00000
     90      -3.3365      1.00000
     91      -3.2927      1.00000
     92      -3.2642      1.00000
     93      -3.2064      1.00000
     94      -2.8956      1.00000
     95      -2.6464      1.00000
     96      -2.5513      1.00000
     97      -2.5385      1.00000
     98      -2.4905      1.00000
     99      -2.3916      1.00000
    100      -2.3732      1.00000
    101      -2.3058      1.00000
    102      -2.2709      1.00000
    103      -2.2466      1.00000
    104      -2.1943      1.00000
    105      -2.1719      1.00000
    106      -2.1280      1.00000
    107      -2.0781      1.00000
    108      -2.0223      1.00000
    109      -2.0112      1.00000
    110      -1.9239      1.00000
    111      -1.8924      1.00000
    112      -1.8188      1.00000
    113      -1.8080      1.00000
    114      -1.7394      1.00000
    115      -1.6793      1.00000
    116      -1.6288      1.00000
    117      -1.5798      1.00000
    118      -1.5278      1.00000
    119      -1.4558      1.00000
    120      -1.4131      1.00000
    121      -1.3579      1.00000
    122      -1.2710      1.00000
    123      -1.2066      1.00000
    124      -1.1541      1.00000
    125      -0.9598      1.00000
    126      -0.9206      1.00000
    127      -0.8082      1.00000
    128      -0.7782      1.00000
    129      -0.3010      1.00000
    130      -0.2478      1.00000
    131      -0.1998      1.00000
    132      -0.1293      1.00000
    133      -0.0849      1.00000
    134      -0.0439      1.00000
    135      -0.0194      1.00000
    136       0.0643      1.00000
    137       0.1347      1.00000
    138       0.1648      1.00000
    139       0.2350      1.00000
    140       0.2553      1.00000
    141       0.3570      1.00000
    142       0.3768      1.00000
    143       0.4441      1.00000
    144       0.4734      1.00000
    145       0.5460      1.00000
    146       0.6395      1.00000
    147       0.7152      1.00000
    148       0.7915      1.00000
    149       1.2233      1.00000
    150       1.2358      1.00000
    151       1.3617      1.00000
    152       1.9438      0.00000
    153       4.1206      0.00000
    154       4.3894      0.00000
    155       4.4496      0.00000
    156       4.5228      0.00000
    157       4.8091      0.00000
    158       4.8572      0.00000
    159       4.9433      0.00000
    160       5.0593      0.00000
    161       5.3179      0.00000
    162       5.4170      0.00000
    163       5.5075      0.00000
    164       5.5783      0.00000
    165       6.5729      0.00000
    166       6.6791      0.00000
    167       6.8442      0.00000
    168       6.9265      0.00000
    169       7.0140      0.00000
    170       7.1160      0.00000
    171       7.2988      0.00000
    172       7.3608      0.00000
    173       7.4092      0.00000
    174       7.5095      0.00000
    175       7.6125      0.00000
    176       7.6474      0.00000
    177       7.7608      0.00000
    178       7.8521      0.00000
    179       7.9281      0.00000
    180       8.1221      0.00000
    181       8.2395      0.00000
    182       8.4319      0.00000
    183       8.5373      0.00000
    184       8.6290      0.00000
    185       8.7169      0.00000
    186       8.8429      0.00000
    187       8.9821      0.00000
    188       9.0383      0.00000
    189       9.0487      0.00000
    190       9.1982      0.00000
    191       9.2718      0.00000
    192       9.3412      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5611      1.00000
      2     -21.3053      1.00000
      3     -21.0906      1.00000
      4     -21.0807      1.00000
      5     -20.9018      1.00000
      6     -20.8640      1.00000
      7     -20.8227      1.00000
      8     -20.7705      1.00000
      9     -19.2817      1.00000
     10     -18.9145      1.00000
     11     -18.8764      1.00000
     12     -18.7648      1.00000
     13     -18.6610      1.00000
     14     -18.6104      1.00000
     15     -18.5643      1.00000
     16     -18.5193      1.00000
     17     -18.0812      1.00000
     18     -17.6959      1.00000
     19     -17.6604      1.00000
     20     -17.6293      1.00000
     21     -15.8759      1.00000
     22     -14.0805      1.00000
     23     -13.8776      1.00000
     24     -13.8055      1.00000
     25     -13.7454      1.00000
     26     -13.4512      1.00000
     27     -13.2746      1.00000
     28     -13.1872      1.00000
     29     -13.1682      1.00000
     30     -10.6106      1.00000
     31     -10.4247      1.00000
     32     -10.4019      1.00000
     33     -10.3503      1.00000
     34      -9.8758      1.00000
     35      -9.5070      1.00000
     36      -9.3696      1.00000
     37      -9.2901      1.00000
     38      -9.2372      1.00000
     39      -8.0607      1.00000
     40      -7.8711      1.00000
     41      -7.7503      1.00000
     42      -7.7238      1.00000
     43      -7.6540      1.00000
     44      -7.6100      1.00000
     45      -7.5290      1.00000
     46      -7.5090      1.00000
     47      -7.4607      1.00000
     48      -7.4007      1.00000
     49      -7.3385      1.00000
     50      -7.2458      1.00000
     51      -6.9360      1.00000
     52      -6.7592      1.00000
     53      -6.6673      1.00000
     54      -6.5016      1.00000
     55      -6.2317      1.00000
     56      -6.1479      1.00000
     57      -6.0784      1.00000
     58      -6.0061      1.00000
     59      -5.9769      1.00000
     60      -5.8684      1.00000
     61      -5.8026      1.00000
     62      -5.7520      1.00000
     63      -5.7035      1.00000
     64      -5.5531      1.00000
     65      -5.5067      1.00000
     66      -5.4286      1.00000
     67      -5.3265      1.00000
     68      -5.2955      1.00000
     69      -5.2333      1.00000
     70      -5.1100      1.00000
     71      -4.9925      1.00000
     72      -4.8889      1.00000
     73      -4.8161      1.00000
     74      -4.7108      1.00000
     75      -4.6148      1.00000
     76      -4.4977      1.00000
     77      -4.4574      1.00000
     78      -4.4510      1.00000
     79      -4.0384      1.00000
     80      -4.0097      1.00000
     81      -3.9937      1.00000
     82      -3.9700      1.00000
     83      -3.9299      1.00000
     84      -3.7836      1.00000
     85      -3.6929      1.00000
     86      -3.6209      1.00000
     87      -3.4640      1.00000
     88      -3.2593      1.00000
     89      -3.1883      1.00000
     90      -3.1530      1.00000
     91      -3.0695      1.00000
     92      -2.7111      1.00000
     93      -2.6287      1.00000
     94      -2.4972      1.00000
     95      -2.4301      1.00000
     96      -2.3917      1.00000
     97      -2.2918      1.00000
     98      -2.2174      1.00000
     99      -2.2162      1.00000
    100      -2.1067      1.00000
    101      -2.0495      1.00000
    102      -2.0212      1.00000
    103      -1.9687      1.00000
    104      -1.8725      1.00000
    105      -1.8224      1.00000
    106      -1.7553      1.00000
    107      -1.7368      1.00000
    108      -1.6535      1.00000
    109      -1.6050      1.00000
    110      -1.5467      1.00000
    111      -1.5313      1.00000
    112      -1.4761      1.00000
    113      -1.3940      1.00000
    114      -1.3171      1.00000
    115      -1.2713      1.00000
    116      -1.2409      1.00000
    117      -1.2188      1.00000
    118      -1.0556      1.00000
    119      -1.0298      1.00000
    120      -0.9941      1.00000
    121      -0.8942      1.00000
    122      -0.8403      1.00000
    123      -0.8079      1.00000
    124      -0.7362      1.00000
    125      -0.6416      1.00000
    126      -0.5515      1.00000
    127      -0.4886      1.00000
    128      -0.3210      1.00000
    129       0.0573      1.00000
    130       0.2012      1.00000
    131       0.3153      1.00000
    132       0.4455      1.00000
    133       0.8615      1.00000
    134       1.4613      1.00000
    135       1.5127      1.00000
    136       1.5472      1.00000
    137       1.7039      1.00000
    138       1.7566      1.00000
    139       1.7705      1.00000
    140       1.8870      0.00000
    141       1.9951      0.00000
    142       2.2532      0.00000
    143       2.3583      0.00000
    144       2.4709      0.00000
    145       2.5840      0.00000
    146       3.0153      0.00000
    147       3.0261      0.00000
    148       3.1074      0.00000
    149       3.2506      0.00000
    150       3.4810      0.00000
    151       3.5684      0.00000
    152       3.7305      0.00000
    153       4.3876      0.00000
    154       4.5892      0.00000
    155       4.6735      0.00000
    156       4.8217      0.00000
    157       5.0299      0.00000
    158       5.0884      0.00000
    159       5.1811      0.00000
    160       5.1983      0.00000
    161       5.3368      0.00000
    162       5.4727      0.00000
    163       5.5423      0.00000
    164       5.6799      0.00000
    165       5.8953      0.00000
    166       6.5559      0.00000
    167       6.6342      0.00000
    168       6.7642      0.00000
    169       6.8368      0.00000
    170       7.0435      0.00000
    171       7.2728      0.00000
    172       7.3852      0.00000
    173       7.5508      0.00000
    174       7.6220      0.00000
    175       7.6952      0.00000
    176       7.8189      0.00000
    177       7.8387      0.00000
    178       8.0035      0.00000
    179       8.0724      0.00000
    180       8.2014      0.00000
    181       8.2791      0.00000
    182       8.4498      0.00000
    183       8.5245      0.00000
    184       8.6633      0.00000
    185       8.7072      0.00000
    186       8.8858      0.00000
    187       9.0258      0.00000
    188       9.0983      0.00000
    189       9.1485      0.00000
    190       9.2555      0.00000
    191       9.3275      0.00000
    192       9.3739      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.5429      1.00000
      2     -21.2659      1.00000
      3     -21.1123      1.00000
      4     -21.0779      1.00000
      5     -20.9035      1.00000
      6     -20.8623      1.00000
      7     -20.8200      1.00000
      8     -20.7664      1.00000
      9     -19.2716      1.00000
     10     -18.8977      1.00000
     11     -18.8716      1.00000
     12     -18.7565      1.00000
     13     -18.6589      1.00000
     14     -18.6147      1.00000
     15     -18.5649      1.00000
     16     -18.5224      1.00000
     17     -18.1160      1.00000
     18     -17.7226      1.00000
     19     -17.6983      1.00000
     20     -17.6683      1.00000
     21     -15.8807      1.00000
     22     -14.0669      1.00000
     23     -13.8607      1.00000
     24     -13.7950      1.00000
     25     -13.7417      1.00000
     26     -13.4685      1.00000
     27     -13.2773      1.00000
     28     -13.2059      1.00000
     29     -13.1893      1.00000
     30     -10.5764      1.00000
     31     -10.3682      1.00000
     32     -10.3470      1.00000
     33     -10.3137      1.00000
     34      -9.8676      1.00000
     35      -9.5896      1.00000
     36      -9.4528      1.00000
     37      -9.3437      1.00000
     38      -9.2883      1.00000
     39      -8.1121      1.00000
     40      -7.8795      1.00000
     41      -7.7963      1.00000
     42      -7.7247      1.00000
     43      -7.6633      1.00000
     44      -7.6345      1.00000
     45      -7.5717      1.00000
     46      -7.5321      1.00000
     47      -7.4690      1.00000
     48      -7.3122      1.00000
     49      -7.2588      1.00000
     50      -7.1934      1.00000
     51      -6.9606      1.00000
     52      -6.7817      1.00000
     53      -6.6730      1.00000
     54      -6.5957      1.00000
     55      -6.2358      1.00000
     56      -6.1362      1.00000
     57      -6.0438      1.00000
     58      -6.0060      1.00000
     59      -5.9792      1.00000
     60      -5.9012      1.00000
     61      -5.8173      1.00000
     62      -5.7369      1.00000
     63      -5.6597      1.00000
     64      -5.5646      1.00000
     65      -5.4669      1.00000
     66      -5.4463      1.00000
     67      -5.3725      1.00000
     68      -5.2428      1.00000
     69      -5.1248      1.00000
     70      -5.0511      1.00000
     71      -5.0061      1.00000
     72      -4.9256      1.00000
     73      -4.8301      1.00000
     74      -4.7201      1.00000
     75      -4.6024      1.00000
     76      -4.5602      1.00000
     77      -4.5214      1.00000
     78      -4.4681      1.00000
     79      -4.0325      1.00000
     80      -3.9938      1.00000
     81      -3.9364      1.00000
     82      -3.8790      1.00000
     83      -3.8335      1.00000
     84      -3.7347      1.00000
     85      -3.7074      1.00000
     86      -3.6133      1.00000
     87      -3.4412      1.00000
     88      -3.2801      1.00000
     89      -3.2153      1.00000
     90      -3.1656      1.00000
     91      -3.0786      1.00000
     92      -2.6138      1.00000
     93      -2.5959      1.00000
     94      -2.4818      1.00000
     95      -2.4229      1.00000
     96      -2.3569      1.00000
     97      -2.2693      1.00000
     98      -2.2230      1.00000
     99      -2.1587      1.00000
    100      -2.1253      1.00000
    101      -2.0321      1.00000
    102      -1.9974      1.00000
    103      -1.9634      1.00000
    104      -1.8359      1.00000
    105      -1.8237      1.00000
    106      -1.7400      1.00000
    107      -1.6974      1.00000
    108      -1.6526      1.00000
    109      -1.6109      1.00000
    110      -1.5597      1.00000
    111      -1.5158      1.00000
    112      -1.4139      1.00000
    113      -1.4023      1.00000
    114      -1.3357      1.00000
    115      -1.3040      1.00000
    116      -1.2172      1.00000
    117      -1.1661      1.00000
    118      -1.0771      1.00000
    119      -1.0400      1.00000
    120      -0.9752      1.00000
    121      -0.9016      1.00000
    122      -0.8618      1.00000
    123      -0.8182      1.00000
    124      -0.7453      1.00000
    125      -0.6369      1.00000
    126      -0.5974      1.00000
    127      -0.4978      1.00000
    128      -0.3900      1.00000
    129       0.2295      1.00000
    130       0.3524      1.00000
    131       0.4567      1.00000
    132       0.5715      1.00000
    133       0.8628      1.00000
    134       1.4718      1.00000
    135       1.5165      1.00000
    136       1.5466      1.00000
    137       1.7003      1.00000
    138       1.7482      1.00000
    139       1.7633      1.00000
    140       1.8918      0.00000
    141       1.9977      0.00000
    142       2.2690      0.00000
    143       2.3636      0.00000
    144       2.4448      0.00000
    145       2.5884      0.00000
    146       2.9782      0.00000
    147       3.0372      0.00000
    148       3.1048      0.00000
    149       3.2224      0.00000
    150       3.4922      0.00000
    151       3.5726      0.00000
    152       3.7167      0.00000
    153       4.3163      0.00000
    154       4.5386      0.00000
    155       4.6193      0.00000
    156       4.7153      0.00000
    157       4.9547      0.00000
    158       5.0386      0.00000
    159       5.1045      0.00000
    160       5.2001      0.00000
    161       5.3555      0.00000
    162       5.4891      0.00000
    163       5.5390      0.00000
    164       5.6793      0.00000
    165       6.2266      0.00000
    166       6.6175      0.00000
    167       6.7838      0.00000
    168       6.8178      0.00000
    169       6.9354      0.00000
    170       7.1439      0.00000
    171       7.2689      0.00000
    172       7.3750      0.00000
    173       7.5619      0.00000
    174       7.6516      0.00000
    175       7.7288      0.00000
    176       7.8114      0.00000
    177       7.8591      0.00000
    178       7.9981      0.00000
    179       8.1601      0.00000
    180       8.2900      0.00000
    181       8.3911      0.00000
    182       8.4616      0.00000
    183       8.5451      0.00000
    184       8.6306      0.00000
    185       8.7882      0.00000
    186       8.9784      0.00000
    187       9.0915      0.00000
    188       9.1465      0.00000
    189       9.2753      0.00000
    190       9.3509      0.00000
    191       9.4800      0.00000
    192       9.6567      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.5240      1.00000
      2     -21.1865      1.00000
      3     -21.1744      1.00000
      4     -21.0756      1.00000
      5     -20.9049      1.00000
      6     -20.8607      1.00000
      7     -20.8173      1.00000
      8     -20.7623      1.00000
      9     -19.2610      1.00000
     10     -18.8761      1.00000
     11     -18.8707      1.00000
     12     -18.7472      1.00000
     13     -18.6570      1.00000
     14     -18.6194      1.00000
     15     -18.5658      1.00000
     16     -18.5256      1.00000
     17     -18.1509      1.00000
     18     -17.7434      1.00000
     19     -17.7358      1.00000
     20     -17.7147      1.00000
     21     -15.8856      1.00000
     22     -14.0518      1.00000
     23     -13.8397      1.00000
     24     -13.7836      1.00000
     25     -13.7358      1.00000
     26     -13.4870      1.00000
     27     -13.2794      1.00000
     28     -13.2298      1.00000
     29     -13.2142      1.00000
     30     -10.5410      1.00000
     31     -10.3122      1.00000
     32     -10.2915      1.00000
     33     -10.2731      1.00000
     34      -9.8580      1.00000
     35      -9.6488      1.00000
     36      -9.5561      1.00000
     37      -9.4206      1.00000
     38      -9.3274      1.00000
     39      -8.1374      1.00000
     40      -7.8574      1.00000
     41      -7.7962      1.00000
     42      -7.7801      1.00000
     43      -7.6909      1.00000
     44      -7.6407      1.00000
     45      -7.5831      1.00000
     46      -7.5174      1.00000
     47      -7.4523      1.00000
     48      -7.3418      1.00000
     49      -7.2436      1.00000
     50      -7.1611      1.00000
     51      -6.9249      1.00000
     52      -6.7725      1.00000
     53      -6.7299      1.00000
     54      -6.6673      1.00000
     55      -6.2402      1.00000
     56      -6.1142      1.00000
     57      -6.0438      1.00000
     58      -5.9867      1.00000
     59      -5.9644      1.00000
     60      -5.8951      1.00000
     61      -5.8492      1.00000
     62      -5.7405      1.00000
     63      -5.5983      1.00000
     64      -5.5432      1.00000
     65      -5.5007      1.00000
     66      -5.4670      1.00000
     67      -5.3227      1.00000
     68      -5.1987      1.00000
     69      -5.1453      1.00000
     70      -5.0991      1.00000
     71      -4.9583      1.00000
     72      -4.8493      1.00000
     73      -4.7738      1.00000
     74      -4.7438      1.00000
     75      -4.6290      1.00000
     76      -4.6047      1.00000
     77      -4.5512      1.00000
     78      -4.5003      1.00000
     79      -4.0906      1.00000
     80      -3.9811      1.00000
     81      -3.9229      1.00000
     82      -3.9063      1.00000
     83      -3.6949      1.00000
     84      -3.6428      1.00000
     85      -3.6106      1.00000
     86      -3.5690      1.00000
     87      -3.4306      1.00000
     88      -3.2908      1.00000
     89      -3.2682      1.00000
     90      -3.2170      1.00000
     91      -3.0633      1.00000
     92      -2.6583      1.00000
     93      -2.4962      1.00000
     94      -2.4101      1.00000
     95      -2.4024      1.00000
     96      -2.3078      1.00000
     97      -2.2283      1.00000
     98      -2.1778      1.00000
     99      -2.1570      1.00000
    100      -2.1384      1.00000
    101      -2.0302      1.00000
    102      -2.0146      1.00000
    103      -1.9522      1.00000
    104      -1.8462      1.00000
    105      -1.7762      1.00000
    106      -1.7117      1.00000
    107      -1.6927      1.00000
    108      -1.6671      1.00000
    109      -1.5973      1.00000
    110      -1.5353      1.00000
    111      -1.5035      1.00000
    112      -1.4549      1.00000
    113      -1.3849      1.00000
    114      -1.3336      1.00000
    115      -1.2682      1.00000
    116      -1.2376      1.00000
    117      -1.1498      1.00000
    118      -1.0909      1.00000
    119      -1.0396      1.00000
    120      -0.9850      1.00000
    121      -0.9153      1.00000
    122      -0.8763      1.00000
    123      -0.8357      1.00000
    124      -0.7365      1.00000
    125      -0.6680      1.00000
    126      -0.6134      1.00000
    127      -0.4888      1.00000
    128      -0.4625      1.00000
    129       0.4238      1.00000
    130       0.5423      1.00000
    131       0.6078      1.00000
    132       0.7124      1.00000
    133       0.8597      1.00000
    134       1.4856      1.00000
    135       1.5138      1.00000
    136       1.5481      1.00000
    137       1.6977      1.00000
    138       1.7373      1.00000
    139       1.7572      1.00000
    140       1.8976      0.00000
    141       1.9990      0.00000
    142       2.2922      0.00000
    143       2.3752      0.00000
    144       2.4104      0.00000
    145       2.5861      0.00000
    146       2.9441      0.00000
    147       3.0497      0.00000
    148       3.1032      0.00000
    149       3.1896      0.00000
    150       3.5068      0.00000
    151       3.5715      0.00000
    152       3.7014      0.00000
    153       4.2449      0.00000
    154       4.5139      0.00000
    155       4.5612      0.00000
    156       4.6265      0.00000
    157       4.9352      0.00000
    158       4.9852      0.00000
    159       5.1009      0.00000
    160       5.1757      0.00000
    161       5.3665      0.00000
    162       5.4934      0.00000
    163       5.5506      0.00000
    164       5.6195      0.00000
    165       6.6084      0.00000
    166       6.7403      0.00000
    167       6.9393      0.00000
    168       7.0330      0.00000
    169       7.0835      0.00000
    170       7.2262      0.00000
    171       7.3992      0.00000
    172       7.4331      0.00000
    173       7.5472      0.00000
    174       7.6158      0.00000
    175       7.6879      0.00000
    176       7.7475      0.00000
    177       7.8708      0.00000
    178       7.9218      0.00000
    179       7.9600      0.00000
    180       8.2703      0.00000
    181       8.3525      0.00000
    182       8.4723      0.00000
    183       8.6112      0.00000
    184       8.6844      0.00000
    185       8.7605      0.00000
    186       8.9032      0.00000
    187       9.0564      0.00000
    188       9.0788      0.00000
    189       9.1579      0.00000
    190       9.3067      0.00000
    191       9.3274      0.00000
    192       9.4510      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
  9.950  13.226   0.003   0.002   0.003  -0.008  -0.004  -0.009
 13.226  17.579   0.004   0.002   0.004  -0.011  -0.006  -0.012
  0.003   0.004  -4.118  -0.001  -0.003   8.064   0.001   0.007
  0.002   0.002  -0.001  -4.114  -0.001   0.001   8.054   0.001
  0.003   0.004  -0.003  -0.001  -4.120   0.007   0.001   8.066
 -0.008  -0.011   8.064   0.001   0.007 -17.913  -0.003  -0.015
 -0.004  -0.006   0.001   8.054   0.001  -0.003 -17.890  -0.001
 -0.009  -0.012   0.007   0.001   8.066  -0.015  -0.001 -17.915
 pseudopotential strength for first ion, spin component:           2
  9.949  13.224   0.003   0.002   0.003  -0.009  -0.005  -0.010
 13.224  17.577   0.004   0.002   0.004  -0.011  -0.006  -0.013
  0.003   0.004  -4.118  -0.001  -0.003   8.064   0.002   0.007
  0.002   0.002  -0.001  -4.113  -0.001   0.002   8.054   0.001
  0.003   0.004  -0.003  -0.001  -4.119   0.007   0.001   8.065
 -0.009  -0.011   8.064   0.002   0.007 -17.914  -0.004  -0.015
 -0.005  -0.006   0.002   8.054   0.001  -0.004 -17.890  -0.001
 -0.010  -0.013   0.007   0.001   8.065  -0.015  -0.001 -17.914
 total augmentation occupancy for first ion, spin component:           1
  7.407  -3.253   0.045  -0.042   0.024   0.015   0.009   0.015
 -3.253   1.514  -0.067  -0.000  -0.064  -0.011  -0.010  -0.013
  0.045  -0.067   1.485  -0.023  -0.098   0.128   0.001  -0.000
 -0.042  -0.000  -0.023   1.654   0.026   0.000   0.126   0.002
  0.024  -0.064  -0.098   0.026   1.516  -0.000   0.002   0.133
  0.015  -0.011   0.128   0.000  -0.000   0.012   0.000   0.001
  0.009  -0.010   0.001   0.126   0.002   0.000   0.011  -0.000
  0.015  -0.013  -0.000   0.002   0.133   0.001  -0.000   0.013
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.001   0.000   0.000   0.001   0.000   0.000   0.000
 -0.001   0.001  -0.001  -0.001  -0.002  -0.000  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.001   0.003  -0.001   0.000   0.000  -0.000
  0.001  -0.002  -0.000  -0.001   0.005   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.836   1.728   0.000   2.564
  2        0.843   1.731   0.000   2.574
  3        0.836   1.684   0.000   2.520
  4        0.870   1.695   0.000   2.565
  5        0.867   1.693   0.000   2.560
  6        0.836   1.732   0.000   2.568
  7        0.842   1.730   0.000   2.573
  8        0.836   1.685   0.000   2.522
  9        0.870   1.694   0.000   2.564
 10        0.868   1.698   0.000   2.565
 11        0.836   1.733   0.000   2.569
 12        0.843   1.733   0.000   2.576
 13        0.837   1.695   0.000   2.532
 14        0.873   1.707   0.000   2.580
 15        0.868   1.699   0.000   2.567
 16        0.838   1.728   0.000   2.566
 17        0.843   1.729   0.000   2.572
 18        0.838   1.691   0.000   2.529
 19        0.871   1.693   0.000   2.564
 20        0.866   1.699   0.000   2.565
 21        0.845   1.807   0.000   2.652
 22        0.628   0.046   0.000   0.674
 23        0.640   0.046   0.000   0.686
 24        0.638   0.049   0.000   0.687
 25        0.643   0.048   0.000   0.691
 26        0.623   0.087   0.000   0.710
 27        0.632   0.045   0.000   0.677
 28        0.640   0.046   0.000   0.687
 29        0.638   0.047   0.000   0.685
 30        0.642   0.048   0.000   0.691
 31        0.623   0.089   0.000   0.712
 32        0.632   0.045   0.000   0.677
 33        0.640   0.046   0.000   0.686
 34        0.639   0.047   0.000   0.687
 35        0.638   0.049   0.000   0.687
 36        0.626   0.089   0.000   0.715
 37        0.626   0.047   0.000   0.674
 38        0.638   0.046   0.000   0.684
 39        0.638   0.048   0.000   0.686
 40        0.639   0.049   0.000   0.688
 41        0.619   0.085   0.000   0.704
 42        0.636   0.046   0.000   0.681
 43        0.639   0.046   0.000   0.685
 44        0.645   0.042   0.000   0.687
 45        0.640   0.045   0.000   0.685
 46        1.217   2.685   0.000   3.902
 47        1.218   2.689   0.000   3.907
 48        1.217   2.695   0.000   3.912
 49        1.219   2.672   0.000   3.891
 50        1.574   3.562   0.000   5.136
 51        1.574   3.568   0.000   5.142
 52        1.578   3.551   0.000   5.129
 53        1.570   3.566   0.000   5.135
 54        1.575   3.560   0.000   5.135
 55        1.573   3.569   0.000   5.141
 56        1.576   3.554   0.000   5.130
 57        1.565   3.588   0.000   5.153
 58        1.581   3.553   0.000   5.134
 59        1.573   3.565   0.000   5.139
 60        1.577   3.558   0.000   5.135
 61        1.566   3.589   0.000   5.155
 62        1.574   3.567   0.000   5.141
 63        1.575   3.562   0.000   5.136
 64        1.582   3.531   0.000   5.113
 65        1.566   3.582   0.000   5.148
 66        1.610   3.243   0.000   4.852
 67        1.345   2.382   0.000   3.727
 68        1.345   2.382   0.000   3.727
 69        1.346   2.379   0.000   3.725
 70        1.347   2.378   0.000   3.725
 71        0.312   0.390   7.134   7.837
 72        0.309   0.387   7.134   7.830
 73        0.312   0.395   7.140   7.847
 74        0.420   0.623   7.204   8.247
------------------------------------------------
tot       71.500 119.591  28.612 219.702
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.003   0.000   0.003
  2        0.000   0.000   0.000   0.000
  3        0.000   0.001   0.000   0.001
  4       -0.001   0.002   0.000   0.002
  5        0.000   0.005   0.000   0.005
  6       -0.000   0.002   0.000   0.002
  7        0.000   0.001   0.000   0.001
  8        0.000   0.001   0.000   0.002
  9       -0.001   0.003   0.000   0.002
 10        0.001   0.009   0.000   0.010
 11        0.000   0.003   0.000   0.003
 12        0.000   0.001   0.000   0.001
 13        0.000   0.002   0.000   0.002
 14       -0.001   0.003   0.000   0.003
 15        0.000   0.009   0.000   0.009
 16       -0.000   0.001   0.000   0.001
 17       -0.000  -0.001   0.000  -0.001
 18        0.001   0.001   0.000   0.002
 19        0.000   0.007   0.000   0.007
 20        0.001   0.005   0.000   0.006
 21        0.001   0.010   0.000   0.011
 22        0.000   0.000   0.000   0.001
 23        0.000  -0.000   0.000   0.000
 24        0.001  -0.000   0.000   0.001
 25        0.001   0.000   0.000   0.001
 26        0.000   0.001   0.000   0.001
 27        0.001   0.000   0.000   0.001
 28        0.000   0.000   0.000   0.000
 29        0.001   0.000   0.000   0.001
 30        0.001  -0.000   0.000   0.001
 31       -0.001   0.001   0.000   0.000
 32        0.001   0.000   0.000   0.001
 33        0.000   0.000   0.000   0.000
 34        0.001   0.000   0.000   0.001
 35        0.001   0.000   0.000   0.001
 36       -0.000   0.001   0.000   0.001
 37        0.001   0.000   0.000   0.001
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000   0.000
 40        0.001  -0.000   0.000   0.001
 41       -0.000   0.000   0.000   0.000
 42        0.001   0.001   0.000   0.002
 43        0.001   0.000   0.000   0.001
 44        0.001   0.001   0.000   0.002
 45       -0.000   0.000   0.000  -0.000
 46        0.009   0.047   0.000   0.056
 47        0.009   0.048   0.000   0.057
 48        0.009   0.050   0.000   0.059
 49        0.005   0.023   0.000   0.028
 50        0.005   0.051   0.000   0.055
 51        0.005   0.062   0.000   0.067
 52        0.005   0.071   0.000   0.076
 53        0.006   0.011   0.000   0.017
 54        0.005   0.053   0.000   0.058
 55        0.005   0.061   0.000   0.065
 56        0.005   0.077   0.000   0.082
 57        0.007   0.051   0.000   0.058
 58        0.006   0.051   0.000   0.057
 59        0.005   0.066   0.000   0.071
 60        0.005   0.081   0.000   0.086
 61        0.007   0.062   0.000   0.069
 62        0.004   0.037   0.000   0.041
 63        0.000   0.008   0.000   0.009
 64        0.006   0.081   0.000   0.087
 65        0.007   0.050   0.000   0.057
 66        0.008   0.651   0.000   0.659
 67        0.000   0.002   0.000   0.002
 68        0.000   0.001   0.000   0.001
 69        0.000   0.001   0.000   0.001
 70        0.000   0.002   0.000   0.002
 71        0.015   0.019   2.482   2.516
 72        0.013   0.022   2.497   2.533
 73        0.012   0.023   2.494   2.529
 74        0.012   0.005   1.854   1.871
------------------------------------------------
tot        0.187   1.840   9.328  11.355
 
    FORLOC:  cpu time    0.0206: real time    0.0206
    FORNL :  cpu time    2.0933: real time    2.0989
    STRESS:  cpu time    2.2934: real time    2.2993
    FORCOR:  cpu time    0.1368: real time    0.1368
    OFIELD:  cpu time    0.0005: real time    0.0005

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

         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)   -6.73801

 E6    (eV) :    -4.8132
 E8    (eV) :    -1.9249
 % E8        : 28.57
    FORVDW:  cpu time    0.5722: real time    0.5741

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   474.48737   474.48737   474.48737
  Ewald   -2148.20278 -2098.68470 -2376.32590   125.36411  -263.03999    95.92463
  Hartree  2805.92653  2897.39986  3646.59931    56.06763  -155.02391    42.75331
  E(xc)   -1254.63662 -1254.79866 -1258.01191     0.35174    -0.49661     0.10832
  Local   -4975.11366 -5113.03732 -5687.54345  -168.32118   402.03582  -135.64126
  n-local  -333.42281  -327.77884  -331.58378     2.14746    -2.00548    -2.59093
  augment   677.71805   669.93679   670.57885    -5.16401     8.20510     3.96579
  Kinetic  4758.07290  4758.54838  4867.82595   -11.41251    10.83942    -4.17632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.37690    -6.43991    -6.72256    -0.05519     0.02786    -0.07520
  -------------------------------------------------------------------------------------
  Total      -1.54791    -0.36704    -0.69612    -1.02196     0.54220     0.26835
  in kB      -3.22420    -0.76452    -1.44997    -2.12868     1.12937     0.55895
  external pressure =       -1.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      769.19
      direct lattice vectors                 reciprocal lattice vectors
    12.239700000  0.000000000  0.000000000     0.081701349  0.000000428 -0.000000285
    -0.000064087 12.239800000  0.000000000     0.000000000  0.081700681 -0.000000428
     0.000017922  0.000026884  5.134410000     0.000000000  0.000000000  0.194764345

  length of vectors
    12.239700000 12.239800000  5.134410000     0.081701349  0.081700681  0.194764345


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.194E+00 0.838E+02 0.981E+02   -.334E+01 -.866E+02 -.996E+02   0.317E+01 0.282E+01 0.146E+01
   -.110E+03 0.184E+03 0.453E+02   0.108E+03 -.186E+03 -.480E+02   0.205E+01 0.168E+01 0.267E+01
   -.983E+02 0.181E+03 0.264E+02   0.102E+03 -.181E+03 -.266E+02   -.403E+01 -.107E-01 0.258E+00
   -.238E+02 0.151E+03 0.429E+02   0.225E+02 -.153E+03 -.480E+02   0.128E+01 0.254E+01 0.505E+01
   -.406E+02 0.163E+02 0.277E+02   0.445E+02 -.170E+02 -.324E+02   -.395E+01 0.729E+00 0.470E+01
   -.438E+02 -.948E+02 0.108E+03   0.466E+02 0.975E+02 -.109E+03   -.275E+01 -.265E+01 0.112E+01
   0.624E+02 -.187E+03 0.477E+02   -.608E+02 0.189E+03 -.505E+02   -.170E+01 -.138E+01 0.274E+01
   0.680E+02 -.191E+03 0.190E+02   -.722E+02 0.191E+03 -.193E+02   0.420E+01 -.110E-01 0.281E+00
   -.266E+01 -.160E+03 0.416E+02   0.395E+01 0.163E+03 -.465E+02   -.128E+01 -.269E+01 0.497E+01
   0.132E+02 -.238E+02 0.370E+02   -.179E+02 0.245E+02 -.408E+02   0.473E+01 -.680E+00 0.378E+01
   -.924E+02 0.372E+02 0.103E+03   0.952E+02 -.400E+02 -.104E+03   -.281E+01 0.276E+01 0.112E+01
   -.192E+03 -.695E+02 0.459E+02   0.194E+03 0.680E+02 -.487E+02   -.129E+01 0.160E+01 0.277E+01
   -.187E+03 -.633E+02 0.148E+02   0.187E+03 0.676E+02 -.148E+02   -.125E+00 -.434E+01 0.413E-01
   -.146E+03 0.207E+02 0.506E+02   0.149E+03 -.214E+02 -.558E+02   -.263E+01 0.671E+00 0.519E+01
   -.234E+02 -.192E+02 0.279E+02   0.245E+02 0.239E+02 -.317E+02   -.107E+01 -.471E+01 0.380E+01
   0.109E+03 -.481E+02 0.103E+03   -.112E+03 0.522E+02 -.104E+03   0.278E+01 -.420E+01 0.150E+01
   0.191E+03 0.858E+02 0.543E+02   -.192E+03 -.838E+02 -.571E+02   0.151E+01 -.200E+01 0.285E+01
   0.204E+03 0.108E+03 0.333E+02   -.205E+03 -.112E+03 -.335E+02   0.378E+00 0.454E+01 0.267E+00
   0.169E+03 0.374E+02 0.361E+02   -.172E+03 -.363E+02 -.412E+02   0.245E+01 -.114E+01 0.507E+01
   0.462E+02 -.172E+02 0.320E+02   -.458E+02 0.139E+02 -.363E+02   -.350E+00 0.333E+01 0.428E+01
   0.660E+02 -.147E+02 0.105E+02   -.674E+02 0.143E+02 -.107E+02   0.142E+01 0.417E+00 0.166E+00
   0.130E+02 -.354E+00 0.543E+02   -.157E+02 0.110E+01 -.594E+02   0.266E+01 -.744E+00 0.509E+01
   -.429E+02 0.446E+02 0.482E+02   0.452E+02 -.459E+02 -.533E+02   -.229E+01 0.132E+01 0.507E+01
   -.171E+02 0.541E+02 -.773E+01   0.133E+02 -.583E+02 0.901E+01   0.380E+01 0.426E+01 -.129E+01
   -.417E+02 0.404E+02 0.295E+02   0.463E+02 -.402E+02 -.331E+02   -.465E+01 -.215E+00 0.354E+01
   -.537E+01 0.578E+00 0.574E+02   0.718E+01 0.215E+01 -.639E+02   -.181E+01 -.273E+01 0.653E+01
   -.262E+02 -.551E+01 0.574E+02   0.283E+02 0.467E+01 -.627E+02   -.209E+01 0.838E+00 0.524E+01
   0.323E+02 -.465E+02 0.464E+02   -.349E+02 0.480E+02 -.513E+02   0.260E+01 -.149E+01 0.487E+01
   0.394E+01 -.522E+02 -.402E+01   0.460E-01 0.562E+02 0.519E+01   -.399E+01 -.400E+01 -.118E+01
   0.369E+02 -.435E+02 0.270E+02   -.417E+02 0.436E+02 -.304E+02   0.479E+01 -.829E-01 0.339E+01
   0.419E+00 -.284E+01 0.540E+02   -.255E+01 -.864E-01 -.603E+02   0.213E+01 0.292E+01 0.633E+01
   -.331E+01 0.231E+02 0.580E+02   0.240E+01 -.253E+02 -.632E+02   0.904E+00 0.213E+01 0.521E+01
   -.484E+02 -.346E+02 0.457E+02   0.499E+02 0.371E+02 -.506E+02   -.148E+01 -.253E+01 0.492E+01
   -.538E+02 -.523E+01 -.412E+01   0.577E+02 0.109E+01 0.518E+01   -.386E+01 0.414E+01 -.107E+01
   -.419E+02 -.366E+02 0.205E+02   0.417E+02 0.416E+02 -.235E+02   0.211E+00 -.506E+01 0.306E+01
   -.132E+01 -.124E+01 0.517E+02   -.132E+01 0.370E+01 -.581E+02   0.265E+01 -.247E+01 0.638E+01
   0.498E+01 -.360E+02 0.500E+02   -.380E+01 0.390E+02 -.549E+02   -.118E+01 -.296E+01 0.491E+01
   0.433E+02 0.372E+02 0.491E+02   -.443E+02 -.393E+02 -.543E+02   0.105E+01 0.215E+01 0.520E+01
   0.543E+02 0.101E+02 -.537E+01   -.586E+02 -.634E+01 0.654E+01   0.427E+01 -.377E+01 -.119E+01
   0.446E+02 0.440E+02 0.306E+02   -.443E+02 -.486E+02 -.343E+02   -.304E+00 0.459E+01 0.369E+01
   0.323E+01 0.736E+01 0.604E+02   -.336E+00 -.887E+01 -.669E+02   -.289E+01 0.152E+01 0.657E+01
   0.134E+02 0.109E+02 0.287E+02   -.136E+02 -.155E+02 -.319E+02   0.117E+00 0.462E+01 0.316E+01
   0.296E+02 -.168E+02 0.107E+02   -.331E+02 0.205E+02 -.130E+02   0.353E+01 -.376E+01 0.233E+01
   -.138E+02 -.163E+02 0.127E+02   0.186E+02 0.183E+02 -.130E+02   -.485E+01 -.199E+01 0.227E+00
   0.330E+02 0.359E+01 -.404E+02   -.346E+02 -.486E+01 0.457E+02   0.156E+01 0.126E+01 -.525E+01
   -.431E+01 0.589E+02 0.101E+03   -.235E+01 -.463E+02 -.923E+02   0.665E+01 -.127E+02 -.837E+01
   -.375E+02 -.741E+02 0.912E+02   0.444E+02 0.605E+02 -.825E+02   -.682E+01 0.135E+02 -.872E+01
   -.581E+02 0.340E+02 0.865E+02   0.443E+02 -.404E+02 -.787E+02   0.138E+02 0.635E+01 -.782E+01
   0.106E+03 0.136E+02 0.114E+03   -.955E+02 -.830E+01 -.107E+03   -.101E+02 -.528E+01 -.711E+01
   -.196E+03 0.239E+03 0.756E+01   0.237E+03 -.253E+03 0.304E+01   -.408E+02 0.139E+02 -.106E+02
   0.949E+02 -.199E+02 -.144E+03   -.120E+03 0.466E+02 0.167E+03   0.248E+02 -.267E+02 -.226E+02
   0.156E+03 -.104E+03 -.192E+03   -.163E+03 0.135E+03 0.223E+03   0.686E+01 -.312E+02 -.314E+02
   -.827E+01 0.298E+02 -.142E+03   -.204E+02 -.564E+02 0.159E+03   0.287E+02 0.266E+02 -.166E+02
   0.175E+03 -.242E+03 0.156E+02   -.217E+03 0.254E+03 -.482E+01   0.421E+02 -.120E+02 -.108E+02
   -.139E+03 -.113E+02 -.144E+03   0.164E+03 -.140E+02 0.166E+03   -.249E+02 0.253E+02 -.226E+02
   -.218E+03 0.901E+02 -.134E+03   0.230E+03 -.124E+03 0.161E+03   -.123E+02 0.338E+02 -.264E+02
   0.670E+01 -.236E+02 -.110E+03   0.199E+02 0.522E+02 0.123E+03   -.266E+02 -.286E+02 -.121E+02
   -.300E+03 -.887E+02 -.380E+02   0.318E+03 0.127E+03 0.597E+02   -.182E+02 -.379E+02 -.217E+02
   0.534E+02 0.154E+03 -.125E+03   -.825E+02 -.176E+03 0.143E+03   0.292E+02 0.228E+02 -.187E+02
   0.146E+03 0.223E+03 -.109E+03   -.182E+03 -.237E+03 0.131E+03   0.365E+02 0.136E+02 -.220E+02
   -.345E+02 -.101E+02 -.136E+03   0.630E+02 -.144E+02 0.152E+03   -.286E+02 0.244E+02 -.157E+02
   0.294E+03 0.203E+03 -.671E+01   -.310E+03 -.243E+03 0.205E+02   0.163E+02 0.400E+02 -.138E+02
   0.487E+01 -.477E+02 -.168E+03   0.223E+02 0.696E+02 0.191E+03   -.271E+02 -.219E+02 -.231E+02
   -.853E+00 -.184E+03 -.234E+03   0.303E+02 0.185E+03 0.271E+03   -.294E+02 -.116E+01 -.363E+02
   0.244E+02 -.627E+02 -.114E+03   -.510E+02 0.918E+02 0.127E+03   0.266E+02 -.291E+02 -.123E+02
   -.535E+02 -.319E+03 0.211E+03   0.597E+02 0.336E+03 -.230E+03   -.621E+01 -.172E+02 0.186E+02
   -.140E+03 0.324E+03 -.102E+03   0.142E+03 -.328E+03 0.107E+03   -.228E+01 0.435E+01 -.551E+01
   0.732E+02 -.317E+03 -.111E+03   -.750E+02 0.321E+03 0.117E+03   0.187E+01 -.441E+01 -.576E+01
   -.336E+03 -.857E+02 -.102E+03   0.341E+03 0.875E+02 0.108E+03   -.453E+01 -.179E+01 -.575E+01
   0.337E+03 0.137E+03 -.944E+02   -.342E+03 -.139E+03 0.997E+02   0.466E+01 0.237E+01 -.536E+01
   0.178E+03 -.105E+03 0.361E+02   -.176E+03 0.103E+03 -.351E+02   -.151E+01 0.250E+01 -.104E+01
   -.226E+03 0.629E+02 0.325E+02   0.225E+03 -.605E+02 -.323E+02   0.982E+00 -.253E+01 -.240E+00
   0.146E+03 0.225E+03 0.529E+02   -.143E+03 -.224E+03 -.519E+02   -.318E+01 -.889E+00 -.100E+01
   -.298E+02 -.848E+02 -.513E+02   0.292E+02 0.851E+02 0.523E+02   0.611E+00 -.930E+00 -.356E+00
 -----------------------------------------------------------------------------------------------
   -.729E-01 0.938E+01 0.225E+03   -.313E-12 0.824E-12 -.789E-12   0.726E-01 -.938E+01 -.225E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.53049      9.64401      3.78704         0.000249      0.000213      0.001262
      4.20290      8.27280      3.83064         0.000040      0.001640     -0.002480
      5.81038     10.13721      4.62496        -0.008812     -0.005998      0.003354
      6.18138     10.92265      0.74659         0.005089     -0.004740     -0.001126
      2.44716      9.83601      4.86302         0.004396     -0.003348      0.005156
      8.52926      2.45296      1.08500        -0.008735     -0.002282     -0.001858
      7.92310      3.84957      1.18114         0.003732      0.007070      0.002587
      6.29244      2.03668      2.04582         0.003916      0.003248      0.001155
      5.92190      1.23449      3.29242        -0.000947     -0.000046     -0.001206
      9.69883      2.22948      2.05615         0.000721      0.000903     -0.009523
      2.47981      3.59729      4.89285         0.001735     -0.000546      0.005627
      3.89092      4.16879      4.97148        -0.003470     -0.001729      0.000339
      2.10979      5.80232      0.78007         0.003444     -0.008724     -0.005010
      1.37876      6.06075      2.08640        -0.002694      0.004730     -0.006587
      2.19569      2.44089      0.72846         0.007587      0.002397      0.005699
      9.82810      8.78824      2.44208         0.005243     -0.011265      0.004496
      8.45592      8.12049      2.37471         0.005466      0.001706     -0.004678
     10.25545      6.46939      3.19204        -0.003892      0.008684      0.001906
     11.01339      6.09733      4.45328        -0.003195     -0.003479     -0.001440
      9.93563      9.76624      3.62896        -0.001776      0.000078      0.002310
      0.69645      0.35948      3.73180         0.004360     -0.003260      0.000063
      3.03834      9.79875      2.81249         0.001075      0.003831     -0.003397
      4.65696      8.03372      2.85915         0.006828      0.003424     -0.002489
      3.50443      7.47794      4.09592         0.000368     -0.004418     -0.005553
      6.66754     10.17562      3.94226         0.002112     -0.008748      0.001323
      4.86239     11.03202      3.02959         0.003957     -0.003009     -0.002577
      8.92998      2.28040      0.07127        -0.002624      0.000581     -0.006273
      7.41224      4.12420      0.24874        -0.007178     -0.001085     -0.007674
      8.67463      4.60825      1.41681        -0.002513      0.001531     -0.008000
      5.41165      2.05676      1.39223        -0.000885      0.012349      0.003986
      7.14563      1.06994      0.43993        -0.006227      0.001075     -0.000292
      2.29182      3.19120      3.88403        -0.003610     -0.004854      0.001185
      4.16299      4.66513      4.03016        -0.000748      0.001536     -0.002247
      4.62797      3.39252      0.05686        -0.001411     -0.003328     -0.004289
      2.07862      6.73142      0.19823         0.012970     -0.002381     -0.001025
      1.17169      5.05005      4.24117         0.000576      0.001175     -0.002786
     10.05241      9.34214      1.51623        -0.000571      0.003617     -0.004128
      8.26969      7.69480      1.37873         0.000043     -0.003402     -0.005956
      7.65235      8.81850      2.61915        -0.006267      0.000549     -0.008723
     10.31121      5.63117      2.48805        -0.006048      0.001356     -0.001226
     11.21418      7.46529      1.64187         0.004246      0.003511      0.000787
      0.68217     11.69125      3.11860        -0.016171      0.013676     -0.017121
      0.01916      1.09601      3.29277        -0.006849      0.010651      0.019896
      1.71775      0.76952      3.71513         0.007149     -0.004318     -0.027722
      0.39705      0.11923      4.75670         0.025427     -0.008072      0.000054
      4.59521     10.67019      3.95490        -0.002126     -0.006457      0.008835
      7.45968      1.45860      1.33911         0.001975      0.006165      0.009500
      1.51625      4.69378      0.00571         0.003149     -0.003727      0.008386
     10.83058      7.69365      2.57065        -0.006765      0.005994      0.010817
      7.33442     10.74078      1.24451         0.003038     -0.001786     -0.004262
      5.30760     11.70761      1.24743         0.004161      0.004276     -0.006153
      2.53330     10.86479      0.46448         0.005875     -0.003100      0.011535
      1.51759      8.97434      5.00313        -0.001119     -0.007553      0.006788
      4.76193      1.37531      3.77547        -0.003889      0.000174      0.001450
      6.81981      0.47182      3.79756        -0.002613     -0.003881     -0.002252
      9.73434      1.13250      2.69719         0.000620     -0.010191     -0.010008
     10.58563      3.12981      2.16959         0.001005      0.004399     -0.001885
      1.70450      7.06872      2.76416        -0.005390      0.003100      0.001350
      0.46962      5.22687      2.44960        -0.011019      0.003016     -0.003258
      1.03796      2.39068      1.24471         0.003798      0.006248      0.013665
      3.09490      1.57225      0.95142         0.002451     -0.000262      0.009614
     10.77376      4.98819      5.00211        -0.001768      0.001082     -0.003180
     11.84327      6.96674      4.91693         0.004227     -0.005003     -0.001369
     10.85907      9.59310      4.48165         0.003204      0.002180      0.003428
      9.07228     10.69311      3.71162        -0.002411      0.000732      0.011041
      0.53309      9.50178      2.54095        -0.003176      0.005065      0.005311
      5.46740      8.40243      5.11990        -0.006847     -0.000637      0.008106
      6.74661      3.74181      2.55500         0.006466      0.000417      0.001913
      3.84101      5.35022      1.20710         0.000512     -0.011062      0.003839
      8.51037      6.81929      3.63696        -0.004508      0.007912      0.001657
      3.82436      0.05580      5.10697         0.001902      0.001393      0.002506
      8.25848     12.05916      2.52444        -0.003021     -0.002311     -0.001351
     12.04048      3.91359      1.08538        -0.003740      0.001667     -0.003544
      0.16322      8.40414      3.67817        -0.000100      0.001650      0.001719
 -----------------------------------------------------------------------------------
    total drift:                               -0.000249      0.000404     -0.003352


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -475.05431734 eV

  energy  without entropy=     -475.05431734  energy(sigma->0) =     -475.05431734
 


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


    POTLOK:  cpu time    0.1531: real time    0.1532


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


 stress matrix after NEB project (eV)
     -1.54791     -1.02196      0.26835
     -1.02196     -0.36704      0.54220
      0.26835      0.54220     -0.69612
  FORCES: max atom, RMS     0.028953    0.010239
  FORCE total and by dimension    0.088081    0.027722
  Stress total and by dimension    2.415811    1.547914
 writing wavefunctions
     LOOP+:  cpu time   20.0264: real time   20.1855
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.836   1.728   0.000   2.564
  2        0.843   1.731   0.000   2.574
  3        0.836   1.684   0.000   2.520
  4        0.870   1.695   0.000   2.565
  5        0.867   1.693   0.000   2.560
  6        0.836   1.732   0.000   2.568
  7        0.842   1.730   0.000   2.573
  8        0.836   1.685   0.000   2.522
  9        0.870   1.694   0.000   2.564
 10        0.868   1.698   0.000   2.565
 11        0.836   1.733   0.000   2.569
 12        0.843   1.733   0.000   2.576
 13        0.837   1.695   0.000   2.532
 14        0.873   1.707   0.000   2.580
 15        0.868   1.699   0.000   2.567
 16        0.838   1.728   0.000   2.566
 17        0.843   1.729   0.000   2.572
 18        0.838   1.691   0.000   2.529
 19        0.871   1.693   0.000   2.564
 20        0.866   1.699   0.000   2.565
 21        0.845   1.807   0.000   2.652
 22        0.628   0.046   0.000   0.674
 23        0.640   0.046   0.000   0.686
 24        0.638   0.049   0.000   0.687
 25        0.643   0.048   0.000   0.691
 26        0.623   0.087   0.000   0.710
 27        0.632   0.045   0.000   0.677
 28        0.640   0.046   0.000   0.687
 29        0.638   0.047   0.000   0.685
 30        0.642   0.048   0.000   0.691
 31        0.623   0.089   0.000   0.712
 32        0.632   0.045   0.000   0.677
 33        0.640   0.046   0.000   0.686
 34        0.639   0.047   0.000   0.687
 35        0.638   0.049   0.000   0.687
 36        0.626   0.089   0.000   0.715
 37        0.626   0.047   0.000   0.674
 38        0.638   0.046   0.000   0.684
 39        0.638   0.048   0.000   0.686
 40        0.639   0.049   0.000   0.688
 41        0.619   0.085   0.000   0.704
 42        0.636   0.046   0.000   0.681
 43        0.639   0.046   0.000   0.685
 44        0.645   0.042   0.000   0.687
 45        0.640   0.045   0.000   0.685
 46        1.217   2.685   0.000   3.902
 47        1.218   2.689   0.000   3.907
 48        1.217   2.695   0.000   3.912
 49        1.219   2.672   0.000   3.891
 50        1.574   3.562   0.000   5.136
 51        1.574   3.568   0.000   5.142
 52        1.578   3.551   0.000   5.129
 53        1.570   3.566   0.000   5.135
 54        1.575   3.560   0.000   5.135
 55        1.573   3.569   0.000   5.141
 56        1.576   3.554   0.000   5.130
 57        1.565   3.588   0.000   5.153
 58        1.581   3.553   0.000   5.134
 59        1.573   3.565   0.000   5.139
 60        1.577   3.558   0.000   5.135
 61        1.566   3.589   0.000   5.155
 62        1.574   3.567   0.000   5.141
 63        1.575   3.562   0.000   5.136
 64        1.582   3.531   0.000   5.113
 65        1.566   3.582   0.000   5.148
 66        1.610   3.243   0.000   4.852
 67        1.345   2.382   0.000   3.727
 68        1.345   2.382   0.000   3.727
 69        1.346   2.379   0.000   3.725
 70        1.347   2.378   0.000   3.725
 71        0.312   0.390   7.134   7.837
 72        0.309   0.387   7.134   7.830
 73        0.312   0.395   7.140   7.847
 74        0.420   0.623   7.204   8.247
------------------------------------------------
tot       71.500 119.591  28.612 219.702
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.003   0.000   0.003
  2        0.000   0.000   0.000   0.000
  3        0.000   0.001   0.000   0.001
  4       -0.001   0.002   0.000   0.002
  5        0.000   0.005   0.000   0.005
  6       -0.000   0.002   0.000   0.002
  7        0.000   0.001   0.000   0.001
  8        0.000   0.001   0.000   0.002
  9       -0.001   0.003   0.000   0.002
 10        0.001   0.009   0.000   0.010
 11        0.000   0.003   0.000   0.003
 12        0.000   0.001   0.000   0.001
 13        0.000   0.002   0.000   0.002
 14       -0.001   0.003   0.000   0.003
 15        0.000   0.009   0.000   0.009
 16       -0.000   0.001   0.000   0.001
 17       -0.000  -0.001   0.000  -0.001
 18        0.001   0.001   0.000   0.002
 19        0.000   0.007   0.000   0.007
 20        0.001   0.005   0.000   0.006
 21        0.001   0.010   0.000   0.011
 22        0.000   0.000   0.000   0.001
 23        0.000  -0.000   0.000   0.000
 24        0.001  -0.000   0.000   0.001
 25        0.001   0.000   0.000   0.001
 26        0.000   0.001   0.000   0.001
 27        0.001   0.000   0.000   0.001
 28        0.000   0.000   0.000   0.000
 29        0.001   0.000   0.000   0.001
 30        0.001  -0.000   0.000   0.001
 31       -0.001   0.001   0.000   0.000
 32        0.001   0.000   0.000   0.001
 33        0.000   0.000   0.000   0.000
 34        0.001   0.000   0.000   0.001
 35        0.001   0.000   0.000   0.001
 36       -0.000   0.001   0.000   0.001
 37        0.001   0.000   0.000   0.001
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000   0.000
 40        0.001  -0.000   0.000   0.001
 41       -0.000   0.000   0.000   0.000
 42        0.001   0.001   0.000   0.002
 43        0.001   0.000   0.000   0.001
 44        0.001   0.001   0.000   0.002
 45       -0.000   0.000   0.000  -0.000
 46        0.009   0.047   0.000   0.056
 47        0.009   0.048   0.000   0.057
 48        0.009   0.050   0.000   0.059
 49        0.005   0.023   0.000   0.028
 50        0.005   0.051   0.000   0.055
 51        0.005   0.062   0.000   0.067
 52        0.005   0.071   0.000   0.076
 53        0.006   0.011   0.000   0.017
 54        0.005   0.053   0.000   0.058
 55        0.005   0.061   0.000   0.065
 56        0.005   0.077   0.000   0.082
 57        0.007   0.051   0.000   0.058
 58        0.006   0.051   0.000   0.057
 59        0.005   0.066   0.000   0.071
 60        0.005   0.081   0.000   0.086
 61        0.007   0.062   0.000   0.069
 62        0.004   0.037   0.000   0.041
 63        0.000   0.008   0.000   0.009
 64        0.006   0.081   0.000   0.087
 65        0.007   0.050   0.000   0.057
 66        0.008   0.651   0.000   0.659
 67        0.000   0.002   0.000   0.002
 68        0.000   0.001   0.000   0.001
 69        0.000   0.001   0.000   0.001
 70        0.000   0.002   0.000   0.002
 71        0.015   0.019   2.482   2.516
 72        0.013   0.022   2.497   2.533
 73        0.012   0.023   2.494   2.529
 74        0.012   0.005   1.854   1.871
------------------------------------------------
tot        0.187   1.840   9.328  11.355
 

 total amount of memory used by VASP on root node    71167. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       7838. kBytes
   fftplans  :       3156. kBytes
   grid      :      10131. kBytes
   one-center:        248. kBytes
   wavefun   :      19794. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       46.939
                            User time (sec):       46.071
                          System time (sec):        0.868
                         Elapsed time (sec):       48.551
  
                   Maximum memory used (kb):      286168.
                   Average memory used (kb):           0.
  
                          Minor page faults:        47267
                          Major page faults:           10
                 Voluntary context switches:         4909
